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2024
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Category: Organic Chemistry
,
Working Paper
, Title:

Intermolecular Formal [8+3] Cycloaddition of Azaheptafulvene with Bicyclo[1.1.0]butanes Promoted by Lewis Acids

, Authors: Shi-Wu Li, Shijie Zhu, Jiaojiao Lei
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-02ctf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

MinKLIFSAI: a simple machine learning approach toward selective kinase inhibitor

, Authors: Mohamed Abdelalim
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-g10ch
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhanced dual state emission from tri- and tetraphenylethene-substituted pyrene-fused heteroacenes

, Authors: Rafiq Ahamed, Kiran Sai Godi, Anil Bhadke, Sergey Fisher, Rama Krishna Gamidi, Susnata Pramanik, Tomáš Šolomek, Sudhakar Gaikwad
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-qh1lf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Grand Canonical Monte Carlo and Deep Learning Assisted Enhanced Sampling to Characterize the Distribution of Mg2+ and Influence of the Drude Polarizable Force Field on the Stability of Folded States of the Twister Ribozyme

, Authors: Prabin Baral, Mert Sengul, Alex MacKerell
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-395q6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular Understanding for Motion Modes of Oil Droplets in Aqueous Solutions of Ester- and Amide-Containing Cationic Surfactants

, Authors: Kazuki Ueno, Yuuki Ishiwatari, Ken Sasaki, Tomoya Kojima, Atsuro Takai, Kouichi Asakura, Noriyoshi Arai, Taisuke Banno
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-3sn8n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Switchable and stereospecfic C-glycosylation strategy via formal functional group deletion

, Authors: Xiaoshen Ma, Stephen Sujansky
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-rwz5n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RNA-Based Aptamer Targeting Clusterin Protein as a Diabetes Biomarker

, Authors: Irene Batta, Gaurav Sharma
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-jq33g
 
Category: Nanoscience
,
Working Paper
, Title:

Electrochemical and Spectro-Microscopic Analyses of Charge Accumulation and Ion Migration in Dry Processed Perovskite Solar Cells under Electrical Biasing

, Authors: Haeyeon Jun, Denis Tondelier, Bernard Geffroy, Ileana Florea, Jean‐Eric Bouree, Pilar Lopez-Varo, Philip Schulz, Yvan Bonnassieux, Sufal Swaraj
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-mgq6l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries

, Authors: Tuomo Kalliokoski, Ainoleena Turku, Heikki Käsnänen
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-pq40j
 
Category: Materials Science
,
Working Paper
, Title:

A Heavy Solution for Molecular Thermal Management: Phonon Transport Suppression with Heavy Atoms

, Authors: William Bro-Jørgensen, Andreas Juul Bay-Smidt, Davide Donadio, Gemma C. Solomon
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-cskh9-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optical Properties of Phenylthiolate Capped CdS Nanoparticles

, Authors: Eimear Madden, Martiijn A. Zwijnenburg
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-547lt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Merging Hydrogen-Atom-Transfer and the Truce-Smiles Rearrangement for Synthesis of beta-Arylethylamines from Unactivated Allylsulfonamides

, Authors: Hanqi Zhou, Danijela Lunic, Nil Sanosa, Diego Sampedro, Ignacio Funes-Ardoiz, Christopher Teskey
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-3qpvm
 
Category: Catalysis
,
Working Paper
, Title:

Fingerprint Analysis of X-Ray Absorption Spectra of Catalysts: From Linear Combination Fit to Machine-Learning Trained on Multielement Experimental Library

, Authors: Bogdan Protsenko, Yuya Kakiuchi, Sergey Guda, David Trummer, Anna Zabilska, Svetlana Shapovalova, Alexander Soldatov, Olga Safonova, Christophe Coperet, Alexander Guda
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-0jxrg-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics

, Authors: Christine Gonsalves, Jorge Velasco, Jihong Yim, Jänis Järvilehto, Ville Vuorinen, Riikka Puurunen
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-83lwd-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Advancements in loop cyclisation approaches for enhanced pep1de therapeutics for targeting protein-protein interactions

, Authors: Lucia Lombardi, Luke A. Granger, Robin J. Shattock, Daryl R. Williams
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-lj757
 
Category: Nanoscience
,
Working Paper
, Title:

Synthetic intracellular nanostructures enhance cytotoxic T cell function via assembly-driven chemical engineering

, Authors: Sarah Chagri, Anna Burgstaller, Claudia Schirra, Julian Link, Zhixuan Zhou, Patrick Roth, Raphael Meyer, Jana Fetzer, Yong Ren, Shutian Si, Francesca Mazzotta, Manfred Wagner, Ingo Lieberwirth, Katharina Landfester, David Y.W. Ng, Oskar Staufer, Tanja Weil
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-3lxgk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring Alternative Zinc-Binding Groups in Histone Deacetylase (HDAC) Inhibitors Uncovers DS-103 as a Potent Ethylhydrazide-Based HDAC Inhibitor with Chemosensitizing Properties

, Authors: Daniel Stopper, Lukas Biermann, Paris Watson, jingyu Li, Beate König, Matthew Gaynes, Lais Pessanha de Carvalho, Maria Hanl, Alexandra Hamacher, Linda Schäker-Hübner, Jana Held, David Christianson, Matthias Kassack, Finn Kristian Hansen
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-837bd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Supramolecular Self-assembly of Galactose-Based Reversed N-Nucleosides for Removal of Disperse Dyes from Aqueous Solutions

, Authors: Shoaib Muhammad, Firdous Ali, Kashif Riaz, Muhammad Naveed Javed, Agha Arslan Wasim, Tooba Abid, Muhammad Nabeel, Faisal Rafique, Ahmed Bari, Furkan Saricaoglu, Imran Hashmi
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-dt35c
 
Category: Polymer Science
,
Working Paper
, Title:

Functionalized Cyclic Olefin Copolymers: Chemoselective Polymerization of Cyclopropane-Containing Norbornadiene Dimer using Titanium Catalyst and Post-Polymerization Modification

, Authors: Yusuke Iwata, Takeshi Shiono, Shin-ichi Matsuoka
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-6vqqc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Highly Parallel Optimisation of Nickel-Catalysed Suzuki Reactions through Automation and Machine Intelligence

, Authors: Joshua W. Sin, Siu Lun Chau, Ryan P. Burwood, Kurt Püntener, Raphael Bigler, Philippe Schwaller
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-m12s4
 
Category: Catalysis
,
Review
, Title:

Beyond conventional organic electrosynthesis: the role of fluorinated solvents

, Authors: Xavier Marset, Salvador Montilla, Elio Rico, Néstor Guijarro
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-mnlg8
 
Category: Nanoscience
,
Working Paper
, Title:

Dynamic covalent DNA networks to translate multiple inputs into programmable outputs

, Authors: Brannetti Simone, Serena Gentile, Del Grosso Erica, Sijbren Otto, Francesco Ricci
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-9chdb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

FMOPhore for hotspot identification and efficient fragment-to-lead growth strategies

, Authors: Peter E.G.F. Ibrahim, Ulrich Zachariae, Ian Gilbert, Mike Bodkin
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-r3rjr
 
Category: Materials Science
,
Working Paper
, Title:

Tissue-Mimicking Phantom for Liver Fat Quantification

, Authors: Connor Endsley, Shariq Ali, Karim Salhadar, Adam Woodward, Shea Garland, Julien Santelli, Medhi Zeighami Salimabad, Liqiang Ren, Takeshi Yokoo, Ivan Rosado-Mendez, David Fetzer, Caroline de Gracia Lux
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-hkc9r-v2
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic Semi-Hydrogenation of Acetylene to Polymer-Grade Ethylene with Molecular and Metal-Organic Framework Cobaloximes

, Authors: Aaron E.B.S. Stone, Anna Fortunato, Xijun Wang, Edoardo Saggioro, Randall Q. Snurr, Joseph T. Hupp, Francesca Arcudi, Luka Dordevic
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-rpl60-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unusual Directionality in Thioamide Hydrogen Bonds Can Stabilize β-Strands

, Authors: Haoliang Zheng, Robert W Newberry
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-nb231
 
Category: Polymer Science
,
Working Paper
, Title:

Development of ionically crosslinked network in metal oxide based carboxylated acrylonitrile butadiene copolymer with self-healing characteristics

, Authors: ADRINEEL ROY
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-45x6c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Backbone Nitrogen Substitution Restricts the Conformation of Glycine Residues in Protein β-Turns

, Authors: Fengyi Gu, Robert Newberry
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-dmwf7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Bloch-Siegert shifted correlations in solution NMR spectroscopy

, Authors: Diego Carnevale
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-xfn7g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biocatalytic Synthesis of Ribonucleoside Analogues Using Nucleoside Transglycosylase-2

, Authors: Admir Salihovic, Alex Ascham, Petja Rosenqvist, Andrea Taladriz-Sender, Paul Hoskisson, David Hodgson, Gideon Grogan, Glenn Burley
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-qnhg0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pressure Induced Rhombohedral Phase in ScF3 shows Enhanced Negative Thermal Expansion

, Authors: Soumya Mondal, Shovan Das, Ayan Datta
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-jwxww
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correlating Negative Thermal Expansion and Thermal Conductivity in Two-dimensional Carbon-based Materials

, Authors: Soumya Mondal, Ayan Datta
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-3g6b9
 
Category: Physical Chemistry
,
Working Paper
, Title:

In-silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation-Free Energy Studies

, Authors: Edna Tuntufye, Lucas Paul, Jofrey Raymond, Musa Chacha, Andrew Paluch, Daniel Shadrack
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-nbwj3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Detection of Elevated Hydroxyl Radical Levels in the Cerebrospinal Fluid of Sleep-Deprived Mice using Manganese-Doped Silicon Quantum Dots

, Authors: Xinyu Tian, Yanyan Chen, Tingting Hao, Xiuxiu Wang
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-vcfxb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evaluating the Sensitivity, Selectivity, and Cross-reactivity of Lateral Flow Immunoassay Xylazine Test Strips

, Authors: Lena Scott, Katherine Davis, Ju Park, Saman Majeed
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-6349z
 
Category: Catalysis
,
Review
, Title:

Recent developments in modeling the electric double layer with density functional theory

, Authors: Mikael Maraschin, Mahsa Askari, Veena Chauhan, Luis Feistel, Samuel Olusegun, Jessica Ortega-Ramos, Joseph Gauthier
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-03pqd
 
Category: Energy
,
Working Paper
, Title:

Supercapacitive Swing Adsorption for Direct Air Capture

, Authors: Jiajie Li, Muhammad Bilal, Kai Landskron
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-xb82b
 
Category: Materials Science
,
Working Paper
, Title:

On the Compatibility of Halide Bilayer Separators for All-Solid-State Batteries

, Authors: Abhishek A. Panchal, Tyler Pennebaker, Elias Sebti, Yan Li, Yuheng Li, Raphaële Clement, Pieremanuele Canepa
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-pc891
 
Category: Polymer Science
,
Working Paper
, Title:

Yielding of double-network hydrogels with systematically controlled Tetra-PEG first networks

, Authors: Takahiro Matsuda, Naohiro Kashimura, Takamasa Sakai, Tasuku Nakajima, Takuto Matsushita, Jian Ping Gong
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-dxsdx
 
Category: Catalysis
,
Working Paper
, Title:

Sm(II)-catalyzed reduction of dinitrogen, nitrite and nitrate to ammonia or urea

, Authors: Rohan Bhimpuria, Anders Thapper, K. Eszter Borbas
Version undefined posted 01 October 2024
Posted
Oct 01, 2024
10.26434/chemrxiv-2024-35sv7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Real-time tracking of ground- and excited-state responses of photoactive molecules to a change of microenvironment, from femtoseconds to milliseconds

, Authors: Chunyu Li, Antonio Sampaoli, Dominik Bäuerle, Mariona Bonas Vera, Gaëtan Peygourdi, Léo Willig, John T.M. Kennis, Nicoletta Liguori
Version undefined posted 02 October 2024
Posted
Oct 02, 2024
10.26434/chemrxiv-2024-107xf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Linker Engineering in Fluorinated CeIV-based Metal-Organic Frameworks: Impact on Cooperative CO2 Adsorption and Biogas Upgrading Potential

, Authors: Francesca Nerli, Virginia Guiotto, Francesca Nardelli, Andrea Giovanelli, Linda Bizzarro, Federico Zizzi, Marco Geppi, Lucia Calucci, Valentina Crocellà, Marco Lessi, Marco Taddei
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-00bk3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent

, Authors: Negin Forouzesh, Fatemeh Ghafouri, Igor Tolokh, Alexey Onufriev
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-8hc3r
 
Category: Organic Chemistry
,
Working Paper
, Title:

bis(trifluoromethyl)-carborhodamines for live cell imaging

, Authors: Nels Gerstner, Jack McCann, Julia Martin, Katharine Henn, Kathrin Riske, Sathvik Anantakrishnan, Thomas Graham, Xavier Darzacq, Evan Miller
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-7p8dl
 
Category: Polymer Science
,
Working Paper
, Title:

Self-Assembly of Amorphous, pH-Degradable Polymer Nanodiscs of Controllable Size and Functionality

, Authors: Haoxiang Zeng, Jinsu Baek, Byeong-Su Kim, Markus Muellner
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-59nkm
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Ab Initio Approaches to Simulate Molecular Polaritons: Properties and Quantum Dynamics

, Authors: Braden Weight, Pengfei Huo
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-72ghz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber

, Authors: Jonathan A. Semelak, Pickering Ignacio, Kate K. Huddleston, Justo Olmos, Juan S Grassano, Camila Clemente, Salvador I. Drusin, Marcelo Marti, Mariano C. Gonzalez Lebrero, Adrian E. Roitberg, Dario A. Estrin
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-m9xgc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Benchtop 19F NMR Spectroscopy optimized Knorr pyrazole synthesis of Celecoxib and Mavacoxib, 3-(trifluoromethyl) pyrazolyl benzenesulfonamides Non-Steroidal Anti-Inflammatory Drugs (NSAIDs)

, Authors: Andrew Chyu, Selina Xi, Joshua Kim, Galen Liu, Indalina Chan, Seoyeon Hong, Allen Ke, Thomas Lavery, Anushree Marimuthu, Arjun Akula, Edward Njoo
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-d1grv
 
Category: Materials Science
,
Working Paper
, Title:

NONCONDUCTIVE FERROFLUIDS FROM PERMANENTLY MAGNETIC NANOPLATELETS HYBRIDIZED WITH POLAR PHOSPHONIC LIGANDS

, Authors: Ali Tufani, Nina Popov, Janez Kovač, Stanislav Čampelj, Andraž Mavrič, Tomaš Landovsky, Martin Cigl, Petra Vantakova, Martin Loula, Vladimira Novotna, Matic Poberžnik, Gabriela Herrero-Saboya, Layla Martin-Samos, Alenka Mertelj, Darja Lisjak
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-0kkf8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

, Authors: Matheus O. Bispo, Mario Barbatti
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-sqf2v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Wavelength-steered unidirectional rotation in an autonomous light-driven molecular motor

, Authors: Federico Nicoli, Chiara Taticchi, Emilio Lorini, Sara Borghi, Flavia Aleotti, Serena Silvi, Alberto Credi, Marco Garavelli, Luca Muccioli, Massimo Baroncini, Massimiliano Curcio
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-03sk0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Divergent Activity Shifts of Sn-Based Catalysts for Electrochemical CO2 Reduction: pH-Dependent Behavior of Single-Atom vs. Polyatomic Structures

, Authors: Yuhang WANG, Di Zhang, Bin Sun, Xue Jia, Linda Zhang, Hefeng Cheng, Jun Fan, Hao Li
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-38nl4
 
Category: Materials Science
,
Working Paper
, Title:

Electronic and optical properties of highly complex Ga2O3 and In2O3 polymorphs using approximate quasiparticle DFT+A−1/2

, Authors: Claudio Ribeiro da Silva, Friedhelm Bechstedt, Lara K. Teles, Marcelo Marques
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-qpl70
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Gas-phase and model ice-surface reactions of S(1D) with water and methanol: a computational investigation and implications for cosmochemistry/astrochemistry

, Authors: Andrea Giustini, Gabriella Di Genova, Dimitrios Skouteris, Cecilia Ceccarelli, Marzio Rosi, Nadia Balucani
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-vcsx4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electrostatic Embedding Machine Learning for Ground and Excited State Molecular Dynamics of Solvated Molecules

, Authors: Patrizia Mazzeo, Edoardo Cignoni, Amanda Arcidiacono, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-65bxp
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Large Language Models in Drug Discovery: A Survey

, Authors: Raghad AbuNasser
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-fmf9k
 
Category: Nanoscience
,
Working Paper
, Title:

Ligand-Solvent Library Design for Tailoring Interparticle Interactions in Colloidal Nanocrystals

, Authors: Meng Deng, Chuncheng Li, Lei Liu, Zhaochuan Fan
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-ptq46
 
Category: Nanoscience
,
Working Paper
, Title:

Triacylphosphines as a Novel Class of Phosphorus Sources for the Synthesis of Transition Metal Phosphide Nanoparticles

, Authors: Artsiom Antanovich, Andrey Iodchik, Jing Li, Pavel Khavlyuk, Volodymyr Shamraienko, Vladimir Lesnyak
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-0fj98-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

On-Demand Nitric Oxide Generation via Thermal Decomposition of N-Trityl Dihydro-1,2-Oxazines

, Authors: Shuxiao Li, Nathan Blackburn, Cassandra Ward, James Bour
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-b9hh5
 
Category: Materials Science
,
Working Paper
, Title:

A bright organic fluorophore for precise measurement of the relative quantum yield in the NIR-II window

, Authors: Hanchen SHEN, Xinyan Zhu, Jianyu Zhang, Changhuo Xu, Jacky Lam, Ben Zhong Tang
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-m3v4m
 
Category: Energy
,
Working Paper
, Title:

Technoeconomic Insights into Metal Hydrides for Stationary Hydrogen Storage

, Authors: Xinyi Wang, Peng Peng, Matthew Witman, Vitalie Stavila, Mark Allendorf, Hanna Breunig
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-gwrzq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Viologen-radical-driven Hydrogen Evolution from Water Catalyzed by Co-NHC Catalysts: Radical Scavenging by Nitrate and Volmer-Heyrovsky-like CPET Pathway

, Authors: Kosei Yamauchi, Ken Kawano, Koichi Yatsuzuka, Kaori Kawamura, Ken Sakai
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-lnz4f-v2
 
Category: Catalysis
,
Working Paper
, Title:

Uncertainty Quantification of Linear Scaling, Machine Learning, and DFT Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

, Authors: Christopher Blais, Chao Xu, Richard West
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-rhn8l-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Influence of anticoagulant on the spectroscopic analysis of drying blood pools

, Authors: Erin Giroux, Iraklii Ebralidze, Theresa Stotesbury
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-4gtww
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An exhaustive mapping of zeolite-template chemical space

, Authors: Mingrou Xie, Daniel Schwalbe-Koda, Yolanda M. Semanate-Esquivel, Estafanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-d74sw
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

U.S. ambient air monitoring network has inadequate coverage under new PM2.5 standard

, Authors: Yuzhou Wang, Julian Marshall, Joshua Apte
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-9j3xl-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of LL-A03411-Beta1

, Authors: Lindsey Shivers, Jeremy Goodyear, scott taylor
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-25k81
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cycloparaazine, a full-azine carbon nanoring

, Authors: Till Drennhaus, Daiki Imoto, Elena Horst, Lena Lezius, Hiroki Shudo, Tomoki Kato, Klaus Bergander, Dirk Leifert, Akiko Yagi, Armido Studer, Kenichiro Itami
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-qg1d6
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Discrete and mixed-variable experimental design with surrogate-based approach

, Authors: Mengjia Zhu, Austin Mroz, Lingfeng Gui, Kim Jelfs, Alberto Bemporad, Ehecatl Antonio del Río Chanona, Ye Seol Lee
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-h37x4-v2
 
Category: Catalysis
,
Working Paper
, Title:

Strain-Promoted, Visible Light Triggerable CO Releasing Micelles

, Authors: Mckenna Hanson, Ram Ambre, Riya Joshi, Jeffrey Amidon, Jackson Snow, Vivian Lawless, Brady Worrell
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-vfrzg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

NETWORK ANALYSIS OF THE ORGANIC CHEMISTRY IN PATENTS, LITERATURE, AND PHARMACEUTICAL INDUSTRY

, Authors: Thierry Kogej, Emma Svensson, Emma Rydholm, Tomas Bastys, Christos Kannas, Mikhail Kabeshov, Samuel Genheden, Ola Engkvist
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-h4qlt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational Approach to Modeling Excitation-Energy Transfer and Quenching in Light-Harvesting Complexes

, Authors: Chris John, Laura Milena Pedraza González, Elena Betti, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-q9hss
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Rigid, yet Conformationally Adaptable, Bisporphyrin sp2-Cage Receptors Afford Outstanding Binding Affinities, Chelate Cooperativities, and Substrate Selectivities

, Authors: A. Priscila Gia, Alberto de Juan, Daniel Aranda, Fernando G. Guijarro, Juan Aragó, Enrique Ortí, Miguel García-Iglesias, David González-Rodríguez
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-77lth
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The helix-turn-helix motif in Pseudomonas aeruginosa ExsA monomer can recognize DNA and stabilize the putative ligand-binding domain

, Authors: Jack Greenhalgh, Prasanthi Medarametla, Antti Poso, Martin Welch, Thales Kronenberger, Taufiq Rahman
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-pgldf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

, Authors: Jonas Verhellen
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-tqf0x-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Visualization of photocuring and 4D printing with real-time phosphorescence

, Authors: Fan Gu, Mengxing Ji, Lisha Zhang, Tengjiao Zhao, Ruiqing Zhang, Xia Lv, He Tian, Xiang Ma
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-r1xnc
 
Category: Catalysis
,
Working Paper
, Title:

“On-Water” enhanced base-catalytic oxidation of α-hydroxy ketone to diketone

, Authors: Jian Han, Jie Wang, Jinsik Choi, Yong Xu, Jianguo Liu, Sang-Hyun Pyo
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-lbnfw
 
Category: Catalysis
,
Working Paper
, Title:

Multi-scale Modeling and Experimental Investigation of Oxidation Behavior in Platinum Nanoparticles

, Authors: Tom Demeyere, Husn-Ubayda Islam, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris-Kriton Skylaris
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-72hfg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Decoding Aromaticity in the [24]paracyclophanetetraene Anions

, Authors: Dariusz Szczepanik, Ouissam El Bakouri, Paweł Wieczorkiewicz
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-5cc4t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploration of bioinformatic domain based on data mining, reaction and enzyme promiscuity predictions

, Authors: Chonghuan Zhang, Qianyue Zhang, Alexei Lapkin
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2023-913g7-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ultimate Strategy for Preventing Metal Nanoparticle Sintering in Polymer Derived Mesoporous SiCN Ceramics

, Authors: Saravanakumar Thayuman, Rhett Kempe
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-pbp8l
 
Category: Energy
,
Working Paper
, Title:

The influence of commercial Ionomers and Membranes on a PGM-free catalyst in the Alkaline Oxygen Reduction

, Authors: Simon Kellner, Ziyang Liu, Francesco D'Acierno, Angus Pedersen, Jesus Barrio, Sandrine Heutz, Ifan Stephens, Silvia Favero, Maria-Magdalena Titirici
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-v4c91
 
Category: Chemical Education
,
Working Paper
, Title:

3D Printing of Models of Carbon Nanotubes and related Nanomaterials

, Authors: Juliana Gretz, Sebastian Kruss
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-ch1qj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bioorthogonal Regulation of Self-Immolation and Controlled Release Using Cucurbit[7]uril Supramolecular Chemistry

, Authors: Xuancheng Fu, Bowen Xu, Suman Maity, Michelle Wu, Luke G. Westbrook, Katie Edwards, Atanu Acharya, Xiaoran Hu
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-m7rrb
 
Category: Polymer Science
,
Working Paper
, Title:

Transparent conductive PEDOT–graphene films from large- flake graphite

, Authors: Sean McDermott, Brenden Ferland, Jinzhou Liu, Prabodha Abeykoon, Michael Joyce, Seth Shuster, Steven Suib, Douglas Adamson
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-rbc36
 
Category: Catalysis
,
Working Paper
, Title:

Ru-Decorated Ti Nanostructures for the Quantification and Mechanistic Understanding of Non-Thermal Effects in Photothermal CO2 Methanation

, Authors: Xiaoyu Liu, Fan Yang, Chuanshun Xing, Sizheng Chen, Hong Liu, Jiming Bao, Weijia Zhou
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-n4m41
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of an orally bioavailable covalent STING inhibitor

, Authors: GUANG-HAO NIU, Wan-Chi Hsiao, Po-Hsun Lee, Li-Guo Zheng, Yu-Shao Yang, Wei-Cheng Huang, Chih-Chien Hsieh, Tai-Yu Chiu, Jing-Ya Wang, Ching-Ping Chen, Chen-Lung Huang, May-Su You, Yi-Ping Kuo, Chien-Ming Wang, Zhi-Hong Wen, Guann-Yi Yu, Chiung-Tong Chen, Ya-Hui Chi, Chun-Wei Tung, Shu-Ching Hsu, Teng-Kuang Yeh, Ping-Jyun Sung, Mingzi M. Zhang, Lun Kelvin Tsou
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-62g35
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Viscosity and phase state of wildfire smoke particles in the stratosphere from pyrocumulonimbus events: an initial assessment

, Authors: Mei Fei Zeng, Andreas Zuend, Nealan G. A. Gerrebos, Pengfei Yu, Gregory P. Schill, Daniel M. Murphy, Allan K. Bertram
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-27934
 
Category: Materials Science
,
Review
, Title:

Graphene—Structure, and Synthesis Techniques: A Comprehensive

, Authors: NIZAR Ait Ben Lahcen
Version undefined posted 03 October 2024
Posted
Oct 03, 2024
10.26434/chemrxiv-2024-nw3nj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Peroxy-Carbenium Mediated Asymmetric Synthesis of 1,2-Dioxanes and 1,2-Dioxolanes

, Authors: Bastien Champciaux, Nicolas Jamey, Bruno Figadère, Laurent Ferrié
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-x0b65-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Encapsulation of degraded DNA in alginate hydrogels: rheological characterization and applicability to forensic science

, Authors: Colin Elliott, Theresa Stotesbury
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2023-m33nt-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Photocatalytic Platform for the Regioand Stereoselective β-Chloroacylation of Olefins using a Heteroleptic Copper(I) Complex

, Authors: Tirtha Mandal, Mangish Ghosh, Oliver Reiser
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-kzmzm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph neural networks for predicting metal–ligand coordination of transition metal complexes

, Authors: Jacob Toney, Roland St. Michel, Aaron Garrison, Ilia Kevlishvili, Heather Kulik
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-nzk5q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Repartitioning the Hamiltonian in Many-Body Second-Order Brillouin-Wigner Perturbation Theory: Uncovering New Size-Consistent Models.

, Authors: Linus Bjarne Dittmer, Martin Head-Gordon
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-nvl26
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Improved P(V) Oligonucleotide Synthesis Platform

, Authors: Molhm Nassir, Luca Gherardi, Richard L. Redman, Yonghao Jin, Feng Yao, Yang Yang, Nicholas Raheja, Arjun Natarajan, David Butler, Kyle W. Knouse, Phil S. Baran
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-vj0vk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Learning Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand Binding Affinities

, Authors: Filipp Gusev, Evgeny Gutkin, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Fengling Li, Irene Chau, Suzanne Ackloo, Cheryl H. Arrowsmith, Albina Bolotokova, Pegah Ghiabi, Elisa Gibson, Levon Halabelian, Scott Houliston, Rachel J. Harding, Ashley Hutchinson, Peter Loppnau, Sumera Perveen, Almagul Seitova, Hong Zeng, Matthieu Schapira, Olexandr Isayev, Artem Cherkasov, Maria G. Kurnikova
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-jv0rx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extending Density-Corrected Density Functional Theory to Large Molecular Systems

, Authors: Youngsam Kim, Mingyu Sim, Minhyeok Lee, Sehun Kim, Suhwan Song, Kieron Burke, Eunji Sim
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-tn0bc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automated Microcontact Bioprinting for High-Throughput Manufacturing of Lubricant-Infused Microarrays

, Authors: Lubna Najm, Amid Shakeri, Liane Ladouceur, Samantha Dacalos, Sakina Hussain, Inaam Chattha, Hareet Sidhu, Tohid Didar
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-hgwv3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selection of two types of self-assembled configurational isomers from a dynamic library via a multivariant optimization process

, Authors: Hongye Chen, Shuichi Hiraoka
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-g2pzn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

, Authors: Rafael Souza Mattos, Saikat Mukherjee, Mario Barbatti
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-c2l4j
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Oriented Antibody Immobilization Vs Random Covalent Binding: Improving Reproducibility for Label-Free Electrochemical Immunosensing of Multi-Allergens on Silicon Chips

, Authors: Somayyeh Bozorgzadeh, Vuslat B Juska, Alan O'Riordan
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-h3p46
 
Category: Materials Science
,
Working Paper
, Title:

Engineering macroporous carbon film support for freestanding Fe-N-C cathode at high current densities

, Authors: Simon Kellner, Mengnan Wang, Ying Wang, Jesus Barrio, Guangmeimei Yang, Jingyu Feng, Sandrine Heutz, Ifan Stephens, Maria-Magdalena Titirici
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-17cz4
 
Category: Catalysis
,
Working Paper
, Title:

Unbiased Dataset for Methane Dry Reforming and Catalyst Design Guidelines Obtained by High-Throughput Experimentation and Machine Learning

, Authors: Wentao Du, Patchanee Chammingkwan, Keisuke Takahashi, Toshiaki Taniike
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-fp1lg
 
Category: Catalysis
,
Working Paper
, Title:

B-Power: Investigating the Upper Limits of Enhanced Surface Reactivity in Doped MoTe2

, Authors: Piotr Radomski, Dominik Florjan, Maciej Szary
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-fhnvl-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Balance of Unimolecular and Bimolecular Pathways Control the Temperature-Dependent Kinetics of Ozonolysis in Aerosols

, Authors: Ryan Reynolds, Kevin Wilson
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-5tntr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Pi-Extended Hypervalent Iodine Macrocycles and their Supramolecular Assembly with Buckminster Fullerene

, Authors: Krishna Pandey, Samsul Arafin, Grayson Venus, Eli Jones, Yachu Du, Mina Dumre Pandey, Tahir Awais, Lichang Wang, Kyle Plunkett
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-13rlh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Paclitaxel Biosynthesis AI Breakthrough

, Authors: Kevin Kawchak
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-pqjd3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Untenable Linear Fitting Approach in Determination of Thermal Decomposition Kinetic Model with Flynn-Wall-Ozawa Equation: A Case Study of Pymetrozine Dihydrate Decomposition

, Authors: Qichao Yao
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-t0gt2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Metaproteomics beyond databases: addressing the challenges and potentials of de novo sequencing

, Authors: Tim Van Den Bossche, Denis Beslic, Sam van Puyenbroeck, Tomi Suomi, Tanja Holstein, Lennart Martens, Laura L. Elo, Thilo Muth
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-4v6q0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MALDI-2 Mass Spectrometry Imaging enables spatial visualization of endocannabinoids in brain

, Authors: Emanuela Salviati, Francesca Guida, Danila La Gioia, Fabrizio Merciai, Sabatino Maione, Vincenzo Di Marzo, Pietro Campiglia, Fabiana Piscitelli, Eduardo Sommella
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-sc6gq
 
Category: Catalysis
,
Working Paper
, Title:

Rationally Grafting A Synthetic Multinuclear Metal Center into a Cytokine: A Dual-Functional Designer Metalloenzyme

, Authors: Akiko Ueno, Fumiko Takida, Tomoki Kita, Takuro Ishii, Tomoki Himiyama, Takuya Mabuchi, Yasunori Okamoto
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-c97nr
 
Category: Materials Science
,
Working Paper
, Title:

Entropy-driven supramolecular glass processed under ambient heating

, Authors: Zixuan Liu, Lin Wang, Yang Yang, Peng Meng, Xiaodong Wang, Hang Meng, Hongxia Wang, Xiaofeng Liu, Jingsan Xu
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-qnm4h
 
Category: Catalysis
,
Working Paper
, Title:

Nickel-Catalyzed Stereospecific Alkylation of Vinylsiloxanes Using Pyridinium salts

, Authors: Logan Salamone, Xavier Vanderbiest, Olivier Riant
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-gngkq
 
Category: Catalysis
,
Working Paper
, Title:

"Double-Use" Strategy for Improving the Photoelectrochemi-cal Performance of BiVO4 Photoanodes using a Cobalt-Functionalized Polyoxotungstate

, Authors: Fan Feng, Dariusz Mitoraj, Ekemena Oseghe, Carsten Streb, Radim Beranek
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-pn8bz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Machine Learning-Driven Discovery of Highly Selective Antifungal Peptides Containing Non-Canonical β-Amino Acids

, Authors: Douglas Chang, Joshua Richardson, Myung-Ryul Lee, David Lynn, Sean Palecek, Reid Van Lehn
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-gnpvz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface

, Authors: Gibu George, Dmitry Sharapa, Anton Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-vvh0l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring CRISPR-Cas9 HNH-Domain Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation

, Authors: Richard Van, Xiaoliang Pan, Saadi Rostami, Jin Liu, Pratul Agarwal, Bernard Brooks, Rakhi Rajan, Yihan Shao
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-kpr4t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Turning on Organic Radical Emitters

, Authors: Matteo Dubbini, Federico Bonvini, Lorenzo Savi, Francesco Di Maiolo
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-qghqc-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Helical dinuclear 3d metal complexes with bis(bidentate) [S,N] ligands: synthesis, structural and computational studies

, Authors: Jamie Allen, Jörg Saßmannshausen, Kuldip Singh, Alexander F. R. Kilpatrick
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-b25hm-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydroalkylation of Vinylarenes via Transition Metal-Free In-Situ Generation of Benzylic Nucleophiles using Tetramethyldisiloxane and KOtBu

, Authors: Piers St-Onge, Hana Nugraha, Stephen Newman
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-5rwk3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computationally Complemented Insights into New Generation Solvents for Radiation-Induced Graft Polymerization

, Authors: Kiho Matsubara, Tooru Nirazuka, Kei Takahashi, Takeshi Matsuda, Minoru Kuroiwa, Masaaki Omichi, Noriaki Seko, Ryohei Kakuchi
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-wvrc5-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Oligolysine Promotes and Inhibits DNA Condensate Formation

, Authors: Hiroaki Ohno, Takuya Mabuchi, Yosuke Ochi, Junichi Taira, Yusuke Sato
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-vm2gx-v2
 
Category: Materials Science
,
Working Paper
, Title:

Magnetically Responsive Enzyme and Hydrogen-bonded Organic Framework Biocomposites for Biosensing

, Authors: Francesco Carraro, Margherita Aghito, Simone Dal Zilio, Heimo Wolinski, Christian Doonan, Bernd Nidetzky, Paolo Falcaro
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-p7159-v2
 
Category: Materials Science
,
Working Paper
, Title:

A High-Throughput Framework for Lattice Dynamics

, Authors: Zhuoying Zhu, Junsoo Park, Hrushikesh Sahasrabuddhe, Alex Ganose, Rees Chang, John Lawson, Anubhav Jain
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-c82v8-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Mutual Interactions of Silymarin and Colon Microbiota in Healthy Young and Healthy Elder Subjects

, Authors: Katerina Tomisova, Veronika Jarosova, Petr Marsik, Anna Mascellani Bergo, Ondrej Cinek, Lucie Hlinakova, Pavel Kloucek, Vaclav Janousek, Kateřina Valentová, Jaroslav Havlik
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-4drz1-v5
 
Category: Energy
,
Working Paper
, Title:

Coupling Anionic Oxygen Redox with Selenium for Stable High-voltage Sodium Layered Oxide Cathodes

, Authors: Zhichen Xue, Neha Bothra, Dechao Meng, Guangxia Feng, Yuqi Li, Tony Cui, Hongchang Hao, Sang-jun Lee, Yijin Liu, Michal Bajdich, Jagjit Nanda, Xueli Zheng
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-q31m6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design and synthesis of a high explosive heat compound: 3,4-bis(5-(trinitromethyl)-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazole 2-oxide

, Authors: Yu-cong Chen, Qiong Yu, Wenbin Yi
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-9d5r4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

From Clutter to Clarity: Emergent Neural Operators via Questionnaire Metrics

, Authors: Anastasia Georgiou, Arjun Manoj, Pei-Chun Su, Ronald Coifman, Ioannis Kevrekidis, Somdatta Goswami
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-mm9x4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Deep-Learning-Enhanced Modeling of Electrosprayed Particle Assembly on Non-spherical Droplet Surfaces

, Authors: Nasir Amiri, Joseph Prisaznuk, Peter Huang, Paul Chiarot, Xin Yong
Version undefined posted 04 October 2024
Posted
Oct 04, 2024
10.26434/chemrxiv-2024-wzr9s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Role of Hydration and Amino Acid Interactions on the Ion Permeation Mechanism in the hNaV 1.5 Channel

, Authors: Nuria Anguita-Ortiz, Juan J. Nogueira
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-dzkc1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Propionic Chains of Biliverdin Influence Oligomerization in Sandercyanin

, Authors: Eleftherios Mainas, Gregory Curtin, Shaena Riddles, Elisa Pieri
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-8fgnc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Detection of Putative Ligand Dissociation Pathways in Proteins using Site-Identification by Ligand Competitive Saturation

, Authors: Wenbo Yu, David Weber, Alex MacKerell
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-pz7dv
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Framework for Optimizing Continuous Methane Monitoring System Configuration for Minimal Blind Time: Application and Insights from over 100 Operational Oil & Gas Facilities

, Authors: Noah Metzger, Ali Lashgari, Umair Ismail, David Ball, Nathan Eichenlaub
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-q844g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Transparent, ferroelectric Ca:HfO2 and Sr:HfO2 films grown from chemical solution on ITO-coated glass

, Authors: Miguel-Angel Badillo-Avila, Sepide Taleb, Brenda Carreño-Jiménez, Cristian Ferreyra, Taraneh Mokabber, Diego Rubi, Myriam Aguirre, Rebeca Castanedo-Pérez, Gerardo Torres-Delgado, Mónica Acuautla, Beatriz Noheda
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-dk2f8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modeling Local Aerosol Surface Environments: Clustering of Organic Acids, Water, and Ions

, Authors: Georg Baadsgaard Trolle, Jakub Kubečka, Jonas Elm
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-msxnr
 
Category: Nanoscience
,
Review
, Title:

Lessons learned in autoclave synthesis of upconversion nanoparticles: unreported variables and safety considerations

, Authors: Rebecca McGonigle, Jodie Glasgow, Catriona Houston, Iain Cameron, Christian Homann, Dominic Black, Robert Pal, Lewis MacKenzie
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-hbhs1-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural and mechanistic insights into Main protease (Mpro) dimer interface destabilization inhibitor: Unveiling new therapeutic avenues against SARS-CoV-2

, Authors: Ankur Singh, Kuldeep jangid, Sanketkumar Nehul, Preeti Dhaka, Ruchi Rani, Akshay Pareek, Gaurav Sharma, Pravindra Kumar, Shailly Tomar
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2023-qf6rb-v3
 
Category: Materials Science
,
Working Paper
, Title:

Disorder-mediated ionic conductivity in irreducible solid electrolytes

, Authors: Victor Landgraf, Mengfu Tu, Wenxuan Zhao, Anastasiia Lavrinenko, Zhu Cheng, Jef Canals, Joris de Leeuw, Swapna Ganapathy, Alexandros Vasileiadis, Marnix Wagemaker, Theodosios Famprikis
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2023-33r87-v2
 
Category: Catalysis
,
Working Paper
, Title:

Nickel (II) Complexes Bearing Electron Donating OR/OH Groups on a Tetradentate Ligand Scaffold for Photocatalytic Carbon Dioxide Reduction

, Authors: Sonya Manafe, Gbolagade Olajide, Chance Boudreaux, Fengrui Qu, Logan Whitt, Patrick Pridemore, James Fletcher Hall, Tibor Szilvasi, Elizabeth Papish
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-f9djd-v2
 
Category: Catalysis
,
Working Paper
, Title:

Easily Accessible and Solution-Stable Ni(0) Precatalysts for High-Throughput Experimentation

, Authors: Gilian Thomas, Odhran Cruise, Daelin Peel-Smith, Nahiane Pipaon Fernandez, Charles Killeen, David Leitch
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-qpdc6-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

9-Fluorenylmethoxycarbonyl (Fmoc)-modified taurine as a hydrogelator bearing sulfonate group

, Authors: Shintaro Sugiura, Sayuri L. Higashi, Yuki Shintani, Aya Shibata, Koichiro M. Hirosawa, Kenichi G.N. Suzuki, Masato Ikeda
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-lsr39-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Input Consistency Regularization of Experimental Data for Modeling Functional Characteristics of A2M3O12 Family of Compounds

, Authors: Natalia Kireeva, Aslan Yu. Tsivadze
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-4c82v-v2
 
Category: Materials Science
,
Review
, Title:

Interface Engineering and Integration of Ceramic-Polymer Composites via Cold Sintering Process

, Authors: Juchen Zhang, Enrique Gomez, Hongtao Sun
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2023-94p50-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Relativistic Nature of Light: From the Relativistic Interpretation of Planck’s Equation to Theoretical Estimation of Photon’s Intrinsic Properties

, Authors: Amin Alibakhshi
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-hzx0w-v2
 
Category: Catalysis
,
Working Paper
, Title:

Dynamic site-interconversion reduces the induction period of methanol-to-olefin conversion

, Authors: Toyin Omojola
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-wpr4m-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Site-specific effects of acetylation within the histone H3 tail on liquid-liquid phase separation with DNA

, Authors: Masahiro Mimura, Hiroka Sugai, Tomoshi Kameda, Ryo Kitahara, Soichiro Kitazawa, Yoichi Shinkai, Ryoji Kurita, Shunsuke Tomita
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2023-1zplz-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rational design of small-molecule peptidomimetics for three pivotal protein secondary structures

, Authors: Jeong Yeon Yoo, Chan Woo Kim, Ji Hoon Kwon, Hana Cho, Ki Young Jeong, Won woo Park, Young Hoon Kim, Dong Hwan Lee, Seung Bum Park
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-c37sd
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Energy Transfer-Enabled Cyclization using a Privileged Al-Salen Photocatalyst

, Authors: Julia Soika, Carina Onneken, Thorben Wiegmann, Tobias Morack, Leander Lindfeld, Marian Hebenbrock, Christian Mück-Lichtenfeld, Johannes Neugebauer, Ryan Gilmour
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-9g3qz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A lanthanide MOF with nanostructured node disorder

, Authors: Sarah Griffin, Emily Meekel, Johnathan Bulled, Stefano Canossa, Alexander Wahrhaftig-Lewis, Ella Schmidt, Neil Champness
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-nsv3r
 
Category: Materials Science
,
Working Paper
, Title:

Chemically fueled active transport.

, Authors: Christine Kriebisch, Brigitte Kriebisch, Gregor Häfner, Yanyan Fei, Marcus Müller, Job Boekhoven
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-4rk8f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rational discovery of molecular glues for the glucocorticoid receptor – 14-3-3 protein-protein interaction starting with application of traditional hit-finding methods

, Authors: Matthew Perry, Claire Munier, Joao Neves, Anders Gunnarsson, Fredrik Edfeldt, Isabelle Landrieu, Christian Ottmann
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-g85dm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hydrogels with Tethered Transcription Circuit Elements for Chemical Communication and Collective Computation

, Authors: Kuan-Lin Chen, Joshua Cole, Cheng-Hung Chou, Samuel W. Schaffter, Pepijn Moerman, Moshe Rubanov, Keren Sneh, Rebecca Schulman
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-1fk8r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The effect of pyridinecarboxaldehyde functionalisation on reactivity and N-terminal protein modification

, Authors: Lydia Barber, Christopher Spicer
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-hwh2g
 
Category: Nanoscience
,
Working Paper
, Title:

Tungsten Oxide Nanocrystals Doped with Interstitial Methylammonium Cations

, Authors: Owen Kendall, Lesly Melendez, Merve Nur Guven Bicer, Michael Wilms, Joel van Embden, Daniel Gomez, Arrigo Calzolari, Deborah Prezzi, Enrico Della Gaspera
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-nwdvf
 
Category: Materials Science
,
Working Paper
, Title:

Accelerated discovery of solvation structure engineering for stable aqueous rechargeable zinc batteries via physics-guided Bayesian active learning

, Authors: Minsu Kim, Minji Lee, Inyoung Choi, Jihye Oh, Sanga Paik, Areum Han, Shinae Lee, Hyerim Hwang, Jonggeol Na, Kwan Woo Nam
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-bhhkc
 
Category: Catalysis
,
Working Paper
, Title:

Metal Halide Perovskite-based Heterojunctions for Green Ammonia Production: Material Engineering and Mechanistic Features

, Authors: Lorenzo Malavasi, Costanza Tedesco, Angelica Simbula, Riccardo Pau, Michele Saba, Andrea Speltini, Antonella Profumo, Francesca Merlo, Vincenza Armenise, Andrea Listorti, Asma Alothman, Luca Gregori, Edoardo Mosconi
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-ff58v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of free energies from electrostatic embedding density functional tight binding-based/molecular mechanics in periodic boundary conditions

, Authors: Simone Bonfrate, Woojin Park, Dulce Trejo-Zamora, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-rkbds
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Highly selective Th2 and Th17 cytokine induction of nitrated lipid-modified ɑ-GalCer derivatives with their “anchoring effect” in the recognition of CD1d for NKT cell activation

, Authors: Kodai Sueyoshi, Junichiro Kishi, Shinsuke Inuki, Takanori Matsumaru, Yukari Fujimoto
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-qwpx7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Calcium-Dependent Antibiotics: Structure-Activity Relationships and Determination of their Lipid Target

, Authors: Jeremy Goodyear, Matthew Diamandas, Ryan Moreira, scott taylor
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-nlltf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formal Dearomative Hydroamination of 2-Arylphenols

, Authors: Jeffrey Johnson, Robert Wiley, Michael Eng, Aidan Clarkson
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-f90q0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Controlling Electrostatics to Enhance Conductivity in Structured Electrolytes

, Authors: Logan Hennes, Chloe Behringer, Mohsen Farshad, Jennifer L. Schaefer, Jonathan K. Whitmer
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-frkvj
 
Category: Materials Science
,
Working Paper
, Title:

Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis

, Authors: Alexander Hoffman, Mingrou Xie, Rafael Gómez-Bombarelli
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-mbg26
 
Category: Energy
,
Working Paper
, Title:

Prototyping and Modeling a Photovoltaic/Thermal Electrochemical Stripping System for Distributed Urine Nitrogen Recovery

, Authors: Orisa Coombs, Amilton Barbosa Botelho Junior, Divya Chalise, Will Tarpeh
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-4fczr
 
Category: Materials Science
,
Working Paper
, Title:

A versatile and high-resolution hydrogel platform for volumetric additive manufacturing based on poly(ethylene glycol) diacrylate and alginate blends

, Authors: Patrick Hall, DeShea Chasko, Tim Wheeler, Diana Ostojich, Judah Aptecker, Ievgenii Liashenko, Robert Luxenhofer, Gabriella Lindberg, Paul Dalton
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-jwwl5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Self-assembly of halloysite nanotubes in water modulated via heterogeneous surface charge and transparent exopolymer particles

, Authors: Ilnur Ishmukhametov, Svetlana Batasheva, Svetlana Konnova, Yuri Lvov, Rawil Fakhrullin
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-5twl7
 
Category: Catalysis
,
Working Paper
, Title:

Raman Spectroscopic Observation of Electrolyte-Dependent Oxygen Evolution Reaction Intermediates in Nickel-Based Electrodes

, Authors: Tomohiro Fukushima, Kenko Tsuchimoto, Nobuaki Oyamada, Daiki Sato, Hiro Minamimoto, Kei Murakoshi
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-k9mr8
 
Category: Catalysis
,
Working Paper
, Title:

Singlets-Driven Photoredox Catalysts: Transforming Noncatalytic Red Fluorophores to Efficient Catalysts

, Authors: Sara Abuhadba, Charlotte Fuqua, Anthony Maltese, Caroline Schwinn, Neo Lin, Angela Chen, Rilee Martzloff, Tatiana Esipova, Tomoyasu Mani
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-1w3tm
 
Category: Materials Science
,
Working Paper
, Title:

Signatures of Band-like Optical and Charge Transport in Ti3C2Tx MXene Flakes

, Authors: Hui Fang, Zhenyao Fang, Anupma Thakur, Babak Anasori, Andrew M. Rappe, Zahra Fakhraai
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-rpf17
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Unleashing Phosphorus Mononitride: Formation of PN-Multiple Bonded Exemplars [NPS2]2–, [NPCl]–, and [PN4]–

, Authors: Simon Edin, Christian Sandoval-Pauker, Nathan Yutronkie, Zoltan Takacs, Fabrice Wilhelm, Andrei Rogalev, Balazs Pinter, Kasper S. Pedersen, Anders Reinholdt
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-63194
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Binary CO2/H2O adsorption on CO2 capture metal-organic frameworks CALF-20, Al-Fumarate and CAU-10H using microscale dynamic column breakthrough

, Authors: Noelie Constant, Gwyneth Liske, Shanmuk Ravuru, Anjana Puliyanda, Veronique Pugnet, Alejandro Orsikowsky, Sayali-Ramdas Chavan, Philip Llewellyn, James Sawada, Arvind Rajendran
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-zvbvw
 
Category: Nanoscience
,
Working Paper
, Title:

Lewis-acid mediated reactivity in single-molecule junctions

, Authors: Jazmine Prana, Leopold Kim, Thomas Czyszczon-Burton, Grace Homann, Sully Chen, Zelin Miao, Maria Camarasa-Gomez, Michael Inkpen
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-zthw9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Superacid-Promoted Synthesis of Imidazole-Containing Spirocycles

, Authors: Jeffrey Ferreira, Douglas Klumpp
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-qrwxd
 
Category: Materials Science
,
Working Paper
, Title:

First Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface

, Authors: Malcolm Jardine, Derek Dardzinski, Zefeng Cai, Vladimir Strocov, Moïra Hocevar, Chris Palmstrøm, Noa Marom
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-w17ws-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Microscopic Mechanism of Water-Assisted Diffusional Phase Transitions in Inorganic Metal Halide Perovskites

, Authors: Jialin Liu, Xiangming Hao, Marijn van Huis, Zhaochuan Fan
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-rjdlq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C2H2 and C2H4 on transition-metal surfaces

, Authors: Ray Miyazaki, Somayeh Faraji, Sergey V. Levchenko, Lucas Foppa, Matthias Scheffler
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-k9mq6-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Deep learning methods for de novo peptide sequencing

, Authors: Wout Bittremieux, Varun Ananth, William E. Fondrie, Carlo Melendez, Marina Pominova, Justin Sanders, Bo Wen, Melih Yilmaz, William Stafford Noble
Version undefined posted 07 October 2024
Posted
Oct 07, 2024
10.26434/chemrxiv-2024-l6wnt-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Eco-friendly synthesis and assessment of the antimicrobial effectiveness of hydrotalcite-silver hybrid material

, Authors: Long Hoang
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-63sgh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thymidine Phosphodiester Chemiluminescent Probe for Sensitive and Selective Detection of Ectonucleotide Pyrophosphatase 1

, Authors: Omri Shelef, Sara Gutkin, Molhm Nassir, Phil S. Baran, Doron Shabat
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-2hcg4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solid-state-NMR validation of OPLS4: Structure of PC-lipid bilayers and its modulation by dehydration

, Authors: Milla Kurki, Alexey Nesterenko, Nicolai Alsaker, Tiago Ferreira, Sami Kyllönen, Antti Poso, Piia Bartos, Markus S. Miettinen
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-fhwqk
 
Category: Catalysis
,
Working Paper
, Title:

C(sp3)–H Carboxylation via Carbene/Photoredox Cooperative Catalysis

, Authors: Karl Scheidt, Cullen Schull, Jing Cao, Sophia Mitton-Fry, Mara Mrksich
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-s0ghr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs

, Authors: Neo Lin, Miu Tsuji, Isabella Bruzzese, Angela Chen, Michael Vrionides, Noen Jian, Farhan Kittur, Thomas Fay, Tomoyasu Mani
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-45q9k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling the pre-oxidation stage of firefly bioluminescence mechanism

, Authors: Anastasia Blinova, Bella Grigorenko
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-4vx51
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Machine Learned Potential for Investigating Single Crystal to Single Crystal Transformations in Complex Organic Molecular Systems

, Authors: Chengxi Zhao, Honglai Liu, Da-Hui Qu, Andrew Cooper, Linjiang Chen
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-vjmj1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Z-selective Julia–Kocienski Olefination Using N-sulfonylimines and Its Mechanistic Insights from DFT Calculations

, Authors: Takuma Chizaki, Koichi Fujiwara, Junko Fujimoto, Tetsuo Narumi, Satoshi Shuto, Mizuki Watanabe
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-4nfk8-v2
 
Category: Catalysis
,
Working Paper
, Title:

An Extension of the Stern-Volmer Equation for Thermally Activated Delayed Fluorescence (TADF) Photocatalysts

, Authors: Bart Limburg
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-vljqw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

, Authors: Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Rydholm, Annie Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-3tzs5-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Oxygen Isotope Fractionation of O2 Consumption Through Abiotic Photochemical Singlet Oxygen Formation Pathways

, Authors: Sarah G. Pati, Lara M. Brunner, Martin Ley, Thomas B. Hofstetter
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-c8m0b-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Multiresonant Thermally Activated Delayed Fluorescent Dendrimer with Intramolecular Energy Transfer: Application for Efficient Host-Free Green Solution-Processed Organic Light-emitting Diodes

, Authors: Sen Wu, Dongyang Chen, XIao-hong Zhang, Dianming Sun, Eli Zysman-Colman
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-xh4x5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In silico design and validation of DNA-based aptamers targeting tumors using bacterial-mediated biotherapies

, Authors: Madhav Gopi, Gaurav Sharma
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-h7kds
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Inhibitors Against Alpha-Synuclein Fibrils Formed in Parkinson’s Disease

, Authors: Vanshika Chinta, Gaurav Sharma
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-39c54
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural and Functional Analysis of SAM-Dependent N-Methyltransferases Involved in Ovoselenol and Ovothiol Biosynthesis

, Authors: Kendra Ireland, Chase Kayrouz, Marissa Abbott, Mohammad Seyedsayamdost, Katherine Davis
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-d03h6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral Phosphoric Acid-Catalyzed Asymmetric Synthesis of Axially Chiral Arylpyrazole

, Authors: Shi-Wu Li, Yu Qi, Shujun Tong, Jiaqi Pu
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-53l7j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic and highly regioselective H/D exchange at alpha-thio C(sp3)-H bonds

, Authors: Riku Ogasahara, Miyu Mae, Yuki Itabashi, Kei Ohkubo, Keisuke Matsuura, Hyoga Shimizu, Kazuho Ban, Taro Udagawa, Hiroyoshi Fujioka, Mako Kamiya, Shuji Akai, Yoshinari Sawama
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-pc5qz
 
Category: Materials Science
,
Working Paper
, Title:

Intracellular Formation of Synthetic Peptide Nanostructures Causes Mitochondrial Disruption and Cell Death in Tumor Spheroids

, Authors: Sarah Chagri, Konrad Maxeiner, Lisa Förch, Julian Link, Patrick Roth, Raphael Meyer, Jana Fetzer, Anke Kaltbeitzel, Ingo Lieberwirth, Katharina Landfester, Manfred Wagner, David Y.W. Ng, Tanja Weil
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-xkxpb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

, Authors: Roxane Axel Jacob, Oliver Wieder, Ya Chen, Angelica Mazzolari, Andreas Bergner, Klaus-Juergen Schleifer, Johannes Kirchmair
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-pzmqt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Harnessing Oxetane and Azetidine Sulfonyl Fluorides for Opportunities in Drug Discovery

, Authors: Oliver L. Symes, Hikaru Ishikura, Callum S. Begg, Juan J. Rojas, Harry A. Speller, Anson M. Cherk, Marco Fang, Domingo Leung, Rosemary A. Croft, Joe I. Higham, Kaiyun Huang, Anna Barnard, Peter R Haycock, Andrew J. P. White, Chulho Choi, James A Bull
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-l567g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Catalysis-driven active transport across a liquid membrane

, Authors: Kaiyuan Liang, Federico Nicoli, Shaymaa Al Shehimy, Emanuele Penocchio, Simone Di Noja, Yuhan Li, Claudia Bonfio, Stefan Borsley, Giulio Ragazzon
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-1kbcw
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Enhancing Seafood Freshness Monitoring: Integrating Color Change of a Food-Safe On-Package Colorimetric Sensor with Mathematical Models, Microbiological, and Chemical Analyses

, Authors: Maryam Ameri, Abdellah Ajji, Samuel Kessler
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-wxnz6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

, Authors: André Brasil Vieira Wyzykowski, Fatemeh Fathi Niazi, Alex Dickson
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-wrvr4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure Multiple Activity Relationships in the Chemical Universe

, Authors: J. Israel Espinoza-Castañeda, Jose L. Medina-Franco
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-8l14c
 
Category: Nanoscience
,
Working Paper
, Title:

Unidirectional molecular rotary motor with remotely-switchable rotation direction

, Authors: Kamil Szychta, Joanna Jankowska
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-vmxdz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DC24: A New Density Coherence Functional for Multiconfiguration Density-Coherence Functional Theory

, Authors: Dayou Zhang, Yinan Shu, Donald G. Truhlar
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-78tt8-v2
 
Category: Catalysis
,
Working Paper
, Title:

Kinetic Studies of Zirconium Catalyzed Ring-opening Copolymerization of Epoxide and Cyclic Anhydride

, Authors: Kate Hanrahan, Cassie Meyers, Cyler Vos, Jian-Bin Lin, Christopher Kozak
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-3rzp4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Automated Parametrization Approach for Coarse-Graining Soil Organic Matter Molecules

, Authors: Lorenz Dettmann, Oliver Kühn, Ashour A. Ahmed
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-9llpf
 
Category: Energy
,
Working Paper
, Title:

Capacity Decay in LiNiO2: An Atomistic Kinetic Picture

, Authors: Penghao Xiao
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-fq0qb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AIQM2: Better Reaction Simulations with the 2nd Generation of General-Purpose AI-enhanced Quantum Mechanical Method

, Authors: Yuxinxin Chen, Pavlo O. Dral
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-j8pxp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Entanglement of Chromophore and Solvent Orbitals

, Authors: Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang, Yuezhi Mao, Yihan Shao
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-zqbjt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields

, Authors: Adil Kabylda, J. Thorben Frank, Sergio Suarez Dou, Almaz Khabibrakhmanov, Leonardo Medrano Sandonas, Oliver T. Unke, Stefan Chmiela, Klaus-Robert Muller, Alexandre Tkatchenko
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-bdfr0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comparative DFT Studies of Optoelectronic Properties of MTPA Derivatives

, Authors: Pemela Ubaldo, Lichang Wang
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-p6tm4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets

, Authors: Aiswarya M. Parameswaran, Antonio Fernández-Ramos, Donald G. Truhlar
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-7vs8f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic Insights into the Base-Mediated Deuteration of Pyridyl Phosphonium and Ammonium Salts

, Authors: Arianna Montoli, Alessandro Dimasi, Miriana Guarnaccia, Andrea Citarella, Paolo Ronchi, Delia Blasi, Sergio Rossi, Daniele Passarella, Valerio Fasano
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-h481j
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermally Driven Dynamic Behaviours in Polymeric Vesicles as Biomimetic Synthetic Cell Systems

, Authors: Matthew E. Allen, Yeyang Sun, Chi Long Chan, Oscar Ces, Yuval Elani, Claudia Contini
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-j2dtm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of PLK1 as the Target of Tubocapsenolide A for the Activation of Colorectal Cancer Ferroptosis by PROTAC Technology

, Authors: Yueying Yang, Yang Liu, Lu Wang, Jing Liang, Hongyan Zhang, Zhiruo Zhang, Rui Zhu, Wen Xu, Shaohua Xu, Dejuan Sun, Ke Xiang, Yali Wang, Zhimin Fan, Zheng Wang, Wenyi Wei, Hua Li, Lixia Chen
Version undefined posted 08 October 2024
Posted
Oct 08, 2024
10.26434/chemrxiv-2024-0gmkw
 
Category: Catalysis
,
Review
, Title:

Sonochemistry and Sonocatalysis: Current Progress, Existing Limitations, and Future Opportunities in Sustainable Chemistry

, Authors: Quang Thang Trinh, Nicholas Golio, Yuran Cheng, Haotian Cha, Kin Un Tai, Lingxi Ouyang, Jun Zhao, Tuan Sang Tran, Tuan-Khoa Nguyen, Jun Zhang, Hongjie An, Zuojun Wei, Francois Jerome, Prince Nana Amaniampong, Nam-Trung Nguyen
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-b05bz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Thioesters support efficient protein biosynthesis by the ribosome

, Authors: Alexandra Kent, Jacob Robins, Isaac Knudson, Jessica Vance, Alexander Solivan, Noah Hamlish, Katelyn Fitzgerald, Alanna Schepartz, Scott Miller, Jamie Cate
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-6hxv7
 
Category: Nanoscience
,
Working Paper
, Title:

The Comparative Analysis of Photocatalytic Degradation of Mixture of Dyes using Green Metal Nanoparticles.

, Authors: Rashmi Bordiwala
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-w2klh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Accurate and Efficient Anharmonic Vibrational Frequencies with the Universal Interatomic Potential ANI-1ccx-gelu and Its Fine-Tuning

, Authors: Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, Fuchun Ge, Peikun Zheng, Pavlo O. Dral
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-c8s16
 
Category: Catalysis
,
Working Paper
, Title:

Nature of Reactive Sites in TS-1 from 15N solid-state NMR and Ti K-edge X-Ray Absorption Spectroscopic Signatures upon Pyridine Adsorption

, Authors: Lukas Lätsch, Christoph J. Kaul, Alexander V. Yakimov, Rhaínna McEntee, Trees De Baerdemaeker, Andrei-Nicolae Parvulescu, Karsten Seidel, J. Henrique Teles, Christophe Copéret
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-p93db-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Linear and nonlinear optical response based on the GW-Bethe-Salpeter and Kadanoff-Baym approaches for two-dimensional layered semiconductor materials

, Authors: Dmitry Skachkov, Dirk Englund, Michael Leuenberger
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-9fv14-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis

, Authors: Jonas Vester, Jógvan Magnus Haugaard Olsen
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-63t4k-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Delocalization error poisons the density-functional many-body expansion

, Authors: Dustin Broderick, John Herbert
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-5tt53-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GOCIA: grand canonical Global Optimizer for Clusters, Interfaces, and Adsorbates

, Authors: Zisheng Zhang, Winston Gee, Robert H. Lavroff, Anastassia N. Alexandrova
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-cw1tt-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chasing nature’s anion binders

, Authors: Junhong Li, Vivian G. Shang, Jack K. Clegg, Xin Wu
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-fb64c-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthetic control over lattice strain in trimetallic AuCu-core Pt-shell nanoparticles

, Authors: Just Pé Jonasse, Marta Perxés Perich, Savannah J. Turner, Jessi E. S. van der Hoeven
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-bfrsb
 
Category: Energy
,
Working Paper
, Title:

The Effect of Silver Particle Distribution in a Carbon Nanocomposite Interlayer on Lithium Plating in Anode-Free All-Solid-State Batteries

, Authors: Michael Metzler, Christopher Doerrer, Yige Sun, Guillaume Matthews, Enzo Liotti, Patrick S. Grant
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-xvmbg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A T-shaped, Open-Shell Cobalto-Germylene Demonstrating Dynamic Covalent Bond Activation

, Authors: Annika Schulz, Myron Heinz, Max Holthausen, Terrance Hadlington
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-06gt1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Photocatalytic (Z)-Selective Synthesis of Enamides from Amino Acids

, Authors: Ning Wei, Sebastian B. Beil
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-lwfg6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal-free, Selective Ortho-Deuteration of N-heterocyclic oxides

, Authors: Arianna Montoli, Alessandro Dimasi, Andrea Citarella, Paolo Ronchi, Daniele Passarella, Valerio Fasano
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-1g8tf
 
Category: Physical Chemistry
,
Working Paper
, Title:

SLIC-SABRE at microtesla fields enables high levels of nuclear spin polarization without magnetic shielding

, Authors: Vitaly Kozinenko, Alexey Kiryutin, Alexandra Yurkovskaya
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-kcvpz
 
Category: Polymer Science
,
Working Paper
, Title:

A Library Synthesis of Highly Isotactic Polyacrylamides with Various Pendant Groups and Their Isotacticity-Dependent Physical Properties

, Authors: Yuehang Pan, Makoto Ouchi
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-4fqnk
 
Category: Physical Chemistry
,
Working Paper
, Title:

UNRAVELLING THE ELECTRICAL CONDUCTANCE OF INDIVIDUAL Z-FORM OLIGONUCLEOTIDES: A SINGLE-MOLECULE STUDY

, Authors: Mauricio R Aguilar, Jesus Jover, Albert C Aragones, Juan Manuel Artés Vivancos, Eliseo Ruiz
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-85k51
 
Category: Physical Chemistry
,
Review
, Title:

Electronic structure methods for simulating the applied potential in semiconductor electrochemistry

, Authors: Kayvan Moradi, Marko Melander
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-r6xlh
 
Category: Energy
,
Review
, Title:

Computational Fluid Dynamics modeling applied to drilling and cleaning operations: A science mapping analysis

, Authors: Edson Segantine, Teófilo Souza, Daniel Ribeiro, Andreas Nascimento
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-stqk1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Novel Analytical Toolkit Concept for the Characterization and Development of Halogen Free Flame Retardants (HFFR): A case study with P and P-N based Flame Retardants.

, Authors: Swaraj Paul
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-dd245
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials

, Authors: Simone Perego, Luigi Bonati
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-nsp7n-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermodynamics of Solids Including Anharmonicity Through Quasiparticle Theory

, Authors: Ernesto Blancas, Álvaro Lobato, Fernando Izquierdo Ruiz, Antonio M. Márquez, J. Manuel Recio, Pinku Nath, José J. Plata, Alberto Otero de la Roza
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-tpm29-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Localization of lipid domains at prescribed positions in confined giant unilamellar vesicles

, Authors: Koyomi Nakazawa, Antoine Lévrier, Sergii Rudiuk, Ayako Yamada, Mathieu Morel, Damien Baigl
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2023-c0v23-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Probe to Visualize Effect of Glycolytic Inhibitor on Reducing NADH levels in the Cellular System

, Authors: Pooja Dhingra, Kajal Jaswal, Bidisha Biswas, Iswar Chandra Mondal, Prosenjit Mondal, Subrata Ghosh
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-shqjq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved description of environment and vibronic effects with electrostatically embedded ML potentials

, Authors: Kirill Zinovjev, Carles Curutchet
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-kvhzf
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Photochemical Formation of Trifluoroacetic Acid: Mechanistic Insights into a Fluoxetine-Related Aryl-CF3 Compound

, Authors: Zhefei Guo, Azka Attar, Qiqige Qiqige, Rylan Lundgren, Shira Joudan
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-9ql22
 
Category: Materials Science
,
Working Paper
, Title:

Upcycling orange waste biomass into bio-aerogels

, Authors: Laís T. Possari, Caio G. Otoni, Tatiana Budtova, Sílvia H. P. Bettini
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-q8gtn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Titania Nanocrystal/Reduced Graphene Oxide Hybrids: Flexible Humidity Sensors Tuned via Photocatalytic Reduction

, Authors: Sophia Caroline Bittinger, Jana Struck, Sophie Benthien, Hauke Hartmann, Hendrik Schlicke, Mona Kohantorabi, Heshmat Noei, Tobias Vossmeyer
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-d1r6f
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Experimental Study on the Control of Wire Pickling Solution Concentration

, Authors: Yifei Ma
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-qwqzt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hematite Nanoparticle-Modified Carbon Paper as a Promising Electrochemical Sensor for Atropine Detection in Beverages

, Authors: Andrea Cabezas, Scarlett Aguilera, Sergio A. Urzúa, Christopher D. Cooper, Cristian Vera, María Aguirre, Paulina Márquez, Jaime Pizarro
Version undefined posted 09 October 2024
Posted
Oct 09, 2024
10.26434/chemrxiv-2024-8kv5g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrostatic aspect of the proton reactivity in concentrated electrolyte solutions

, Authors: Alicia van Hees, Chao Zhang
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-0v3ks
 
Category: Nanoscience
,
Working Paper
, Title:

Fewer, but better: on the benefits of surfactant-free colloidal syntheses of nanomaterials

, Authors: Marton Varga, Jonathan Quinson
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-dgqn7
 
Category: Catalysis
,
Working Paper
, Title:

Competitive Strain Modulation of Oxygen Reduction Reaction in Monolayer Binary Alloy Surfaces

, Authors: Mailde S. Ozório, Marcus Frahm Nygaard, Jan Rossmeisl
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-j9g93-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Impact of Dumpsite-Derived Compost on Heavy Metal Accumulation in Cultivated Maize and Spinach.

, Authors: Mathew Gideon, Kuzmin Anton, Mercy Omawumi Boyi, Basma T. Abd-Elhalim
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-3n8wx-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Efficient generation of open multi-stage fragmentation mass spectral libraries

, Authors: Corinna Brungs, Robin Schmid, Steffen Heuckeroth, Aninda Mazumdar, Matúš Drexler, Pavel Šácha, Pieter C. Dorrestein, Daniel Petras, Louis-Felix Nothias, Václav Veverka, Radim Nencka, Zdeněk Kameník, Tomáš Pluskal
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-l1tqh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Widespread misinterpretation of pKa terminology for zwitterionic compounds and its consequences

, Authors: Jonathan Zheng, Ivo Leito, William Green
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-msd0q-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

High-Pressure Electrides: A Quantum Chemical Perspective

, Authors: Stefano Racioppi, Eva Zurek
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-vx1df-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Reverse Intersystem Crossing with Extended Inverted Singlet-Triplet (X−INVEST) systems

, Authors: Gaetano Ricci, Alessandro Landi, Juan Carlos Sancho Garcia, Yoann Olivier
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-5q627
 
Category: Materials Chemistry
,
Working Paper
, Title:

Plasma Decomposition of Ferrocene

, Authors: Pentti Niiranen, Felicia Andersson, Daniel Lundin, Lars Ojamäe, Henrik Pedersen
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-4kl15
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Differential cardiovascular effects of nano- and micro-particles in mice: Implications for ultrafine and fine particle disease burden in humans

, Authors: Marin Kuntic, Ivana Kuntic, Dirk Cleppien, Andrea Pozzer, David Nußbaum, Matthias Oelze, Tristan Junglas, Lea Strohm, Henning Ubbens, Steffen Daub, Maria Teresa Bayo Jimenez, Sven Danckwardt, Thomas Berkemeier, Omar Hahad, Matthias Kohl, Sebastian Steven, Albrecht Stroh, Jos Lelieveld, Thomas Münzel, Andreas Daiber
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-hhn4v
 
Category: Catalysis
,
Working Paper
, Title:

Branch-selective Olefin Hydroaminoalkylation from Ti(III)–Al Bimetallic Intermediates evidenced by EPR Hyperfine Spectroscopy and DFT Calculations

, Authors: Mariko Inoue, Julian Stropp, Anton Ashuiev, Yuya Kakiuchi, Pierre-Adrien Payard, Tokiya Teraishi, Mai Mizukami, Hayato Tsurugi, Daniel Klose, Christophe Copéret, Kazushi Mashima
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-wgdk5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular Access to Functionalized Azetidines via Electrophilic Azetidinylation

, Authors: Dayu Tian, Guang Chen, Xiaocheng Wang, Hai-Jun Zhang
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-4kzrn
 
Category: Catalysis
,
Working Paper
, Title:

Novel Supramolecular Artificial Light-Harvesting Systems Based on AIE-active Macrocycle for Efficient White-Light Photocatalysis in Water.

, Authors: chen ke, Yang juncheng, zhang guo ling, qi chunxuan, Feng hai tao, Tang ben zhong
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-rrbdc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Listening to the formation of cocrystals and transformation of polymorphs in mechanochemistry through advanced operando acoustic analysis and real-time methods

, Authors: Eloïse Marie Samantha Parlier, Kinann Al Amir, Thomas-Xavier Métro, Pierre Granjon, Danielle Laurencin, César Leroy
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-4w0kc
 
Category: Materials Science
,
Working Paper
, Title:

Hexagonal boron nitride as a two-dimensional surfactant: low-density flame-resistant composites based on boron nitride exfoliated by an interface trapping technique

, Authors: Christopher Chapman, Deep Shikha Srivastava, Shawn Ward, Zhenhua Cui, Douglas Adamson
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-lhg07
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecule/quantum dot orbital hybridisation harnesses endothermic singlet exciton fission

, Authors: Jie Zhang, Hayato Sakai, Katsuaki Suzuki, Ramsha Khan, Taku Hasobe, I-Ya Chang, Kim Hyeon-Deuk, Hironori Kaji, Masanori Sakamoto
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-gnhn7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics

, Authors: Seán R. Kavanagh, Rasmus S. Nielsen, John L. Hansen, Rasmus S. Davidsen, Ole Hansen, Alp E. Samli, Peter C. Vesborg, David O. Scanlon, Aron Walsh
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-91h02
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoresponsive Helical Foldamers: Conformational Control through Hybridization and Light-Induced Protonation

, Authors: Louis Hardoin, Rana Kdouh, Youssef Aidibi, Soussana Azar, Benjamin Siegler, Magali Allain, Sébastien Goeb, Eric Levillain, Pierre-Antoine Bouit, Olivier Galangau, Marc Sallé, David Canevet
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-h7tsx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method

, Authors: Andrew White, Marco Gibaldi, Jake Burner, R. Alex Mayo, Tom Woo
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-ftsv3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photodynamic Therapy-Accelerated Hypoxia-Responsive Prodrug Release for Synergistic Photo-Chemotherapy of Melanoma Cancer based on Noncovalent Interactions

, Authors: Zhang Jing, Han Xiaowen, Chen Pu, Shan Guogang, Jin Guorui, Feng Haitao, Tang Benzhong
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-1t74h
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hybrid Polarizing Solids with Extended Pore Diameters for Dissolution Dynamic Nuclear Polarization

, Authors: Ekaterina V. Pokochueva, Nghia H. Le, Sylvie Guibert, Chloé Gioiosa, Quentin Stern, James Tolchard, Charlotte Bocquelet, Olivier Cala, Matthieu Cavaillès, Laurent Veyre, Otto Mankinen, Ville-Veikko Telkki, Chloé Thieuleux, Sami Jannin
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-6nmt0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structure-switching DNA templates for the rational and predictable control of cell-free transcription

, Authors: Ana Urosevic, Iacovelli Federico, Gianfranco Ercolani, Andrea Idili, Francesco Ricci
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-fn51v-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Core Flipping in Lead Optimization: Rank Ordering using Multisite λ Dynamics

, Authors: Parveen Gartan, Charles L. Brooks III, Nathalie Reuter
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-089n1-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-selective copper(I) catalyzed hydrogenation of amides

, Authors: Dimitrios-Ioannis Tzaras, Thomas Jacquemin, Mahadeb Gorai, Thiemo Arndt, Birte Zimmermann, Martin Breugst, Teichert Johannes
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-rz1j4
 
Category: Catalysis
,
Working Paper
, Title:

Tautomerization Between Vinyl Alcohol and Acetaldehyde During Catalytic Ethanol Oxidation: The Effect of Water Molecules

, Authors: Ruitao Wu, Rotimi Ore, Lichang Wang
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-d9tgl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Robust Automated Equilibration Detection for Molecular Simulations

, Authors: Finlay Clark, Daniel Cole, Julien Michel
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-ltphc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Z-Selective Alkyne Transfer Semihydrogenation in Drug-Like Molecules via an Organic Photoreductant

, Authors: Benjamin R. G. Bissinger, Dang H. Vu, Henric F. Janning, Mario Patrick Wiesenfeldt
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-gj19b
 
Category: Materials Science
,
Working Paper
, Title:

Fabrication of Low-Cost, High-Resolution Open Capillary Microfluidics towards Self-Sustaining, Long-Term Hydration of Engineered Living Materials

, Authors: Aileen Y. Sun, Carrie H. Lin, John A. Tatka, Kinsey Drake, Shannon Daily, Megan Castellanos, Alshakim Nelson, Ayokunle O. Olanrewaju
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-bjvr7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Launching Graphene into 3D-Space: Symmetry, Topology, and Strategies for Bottom-Up Synthesis of Schwarzites

, Authors: Alexey Ignatchenko
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-h59x8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TADF-GEN: An Iterative and Self-improving Method with Long-term Memory and Dynamic Similarity Weight for Generating Thermally Activated Delayed Fluorescence (TADF) Molecules

, Authors: Mingwei Ge, Longkun Xu, Wei Shao, Haishun Jin, Mengxia Liu, Qiang Wang
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-jjjjk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fast and Effective Preparation of Highly Cytotoxic Hybrid Molecules of Schweinfurthin E and OSW-1

, Authors: Baptiste Schelle, Jules Fargier, Clément Grisel, Laurie Askenatzis, Jean-François Gallard, Sandy Desrat, Jérome Bignon, Fanny Roussi, Stephanie Norsikian
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-tf510-v2
 
Category: Nanoscience
,
Working Paper
, Title:

The green synthesis of Zinc Oxide nanoparticles utilizing Camellia Sinensis var. Assamica found in commercial tea dust, and their broad spectrum antibacterial activity

, Authors: Ronith Lahoti, Dusty Carroll
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-7c8kt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Hybrid Meta On-Top Functional for Multiconfiguration Pair-Density Functional Theory

, Authors: Jie J. Bao, Dayou Zhang, Shaoting Zhang, Laura Gagliardi, Donald Truhlar
Version undefined posted 10 October 2024
Posted
Oct 10, 2024
10.26434/chemrxiv-2024-5hc8g-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Developing General Reactive Element-Based Machine Learning Potentials as the Main Computational Engine for Heterogeneous Catalysis

, Authors: Changxi Yang, Chenyu Wu, Wenbo Xie, Daiqian Xie, Peijun Hu
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-r8l6j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of D-glucono-1,4-lactones modified with linear saturated fatty acids and evaluation of their physical properties

, Authors: Shiro Komba
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-5wpgn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Macrocyclizing DNA-Encoded Peptides via Visible-Light-Mediated Desulfurisation

, Authors: Qingyi Zhao, Hanqing Zhao, Shijie Zhang, Weiwei Lu, Yujun Zhao, Xiaojie Lu, Xuan wang
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-f03hn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Supercritical Hydrothermal Synthesis of Quasi-1D Chain Fluorocarbonate NaDy(CO3)F2 with Giant Rotating Magnetocaloric Effect

, Authors: Ruixin Guo, Jingfang Tong, Lun Jin, Weijie Lin, Zhengzhong Deng, Changzhao Pan, Haitao Zhou, Shu Guo
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-10047
 
Category: Catalysis
,
Review
, Title:

A New Look at Catalyst Surfaces at Work: introducing Mixed Isotope Operando Infrared Spectroscopy (MIOIRS)

, Authors: Matteo Monai
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-k44l1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigations into the efficiency of computer-aided synthesis planning

, Authors: Peter B.R. Hartog, Annie M. Westerlund, Igor V. Tetko, Samuel Genheden
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-q2v87
 
Category: Organic Chemistry
,
Working Paper
, Title:

CO2 utilization in a micellar system: synthesis of cyclic carbonates

, Authors: Wojciech J. Depa, Souvik Majumder, Mariana Nadirova, Piotr Cmoch, Wojciech Chaładaj, Martin P. Andersson, Dorota Gryko
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-jd8vk
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Exploring Halide Perovskite Nanocrystal Decomposition: Insight by In-Situ Electron Paramagnetic Resonance Spectroscopy

, Authors: Anastasiya Sedova, Philip Nathaniel Immanuel, Raanan Carmieli, Hila Shalom, Achiad Goldreich, Alen Sam Thomas, Jonathan Prilusky, Akshay Puravankara, Ido Bar-On, Lena Yadgarov
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-73fhj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Combining Machine-Learning and Classical Potentials for Grand Canonical Monte Carlo Simulation of Chemisorption

, Authors: Binquan Luan, Carine Ribeiro dos Santos dos Santos, Bowen Zheng, Felipe Lopes Oliveira, Rodrigo Neumann Barros Ferreira, Mathias Steiner, Grace X. Gu
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-zdw0l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational Dynamics of the Pyrene Excimer

, Authors: Giovanni Parolin, Bidhan Chandra Garain, Saikat Mukherjee, Giovanni Granucci, Stefano Corni, Mario Barbatti
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-8hwr5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

, Authors: Yuzhuo Yang, Yuzhe Zhang, Yang Yang, Xi Xu
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-0xbvl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Triangular Frustrated Eu(II)–Organic Framework for Sub-Kelvin Magnetic Refrigeration

, Authors: Anna Manvell, Maja Dunstan, David Gracia, Jakub Hrubý, Mariusz Kubus, James McPherson, Elias Palacios, Hogni Weihe, Stephen Hill, Jürgen Schnack, Marco Evangelisti, Kasper Steen Pedersen
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-swrbm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organophotocatalytic Reduction of Benzenes to Cyclohexenes

, Authors: Kirti Devi, Asad Shehzad, Mario Patrick Wiesenfeldt
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-pzf57
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting 3D Structures of Lasso Peptides

, Authors: Xingyu Ouyang, Xinchun Ran, Han Xu, Yi-Lei Zhao, A. James Link, Zhongyue Yang
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-q3rn0-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polariton Spectra under the Collective Coupling Regime. I. Efficient Simulation of Linear Spectra and Quantum Dynamics

, Authors: Elious Mondal, Nickolas Vamivakas, Steven Cundiff, Todd Krauss, Pengfei Huo
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-8kfcb
 
Category: Catalysis
,
Working Paper
, Title:

Taming Complexity in Heterogeneous Catalysis Using Pulsed Flow and Transient Spectroscopy

, Authors: Christopher O'Connor, Eric High, Taek-Seung Kim, Christian Reece
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-m2rr1
 
Category: Polymer Science
,
Working Paper
, Title:

Direct Ladderization of Cyclooctatetraene-containing, Processable Conjugated Ladder Polymers from Annulated bis-Zirconacyclopentadienes

, Authors: August J. Rothenberger, Harrison M. Bergman, He Li, Miao Qi, Yunfei Wang, Yi Liu, T. Don Tilley
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-km73m
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Percolating Path to Green Iron

, Authors: Subhechchha Paul, Brinthan Kanesalingam, Yan Ma, Julie Villanova, Guillermo Requena, Stanley Chidubem Akpu, Dierk Raabe, Ilenia Battiato, Leora Dresselhaus-Marais
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-xxh1j
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Electrochemical Pipette for the Study of Drug Metabolite

, Authors: Nastaran Nikzad, Buwanila T. Punchihewa, Vidit Minda, William G. Gutheil, Mohammad Rafiee
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-8jwjg
 
Category: Polymer Science
,
Working Paper
, Title:

Will it blend? Exploring the viscoelastic characteristics of P3HT-polyborosiloxane blends towards flexible electronic materials

, Authors: Peter A. Gilhooly-Finn, Megan M. Westwood, Bob C. Schroeder
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-hwfqs-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

The global threat from the irreversible accumulation of trifluoroacetic acid (TFA)

, Authors: Hans Peter H. Arp, Andrea Gredelj, Juliane Glüge, Martin Scheringer, Ian T. Cousins
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-0djqt-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Caged HMG-CoA Reductase Substrates for Elucidation of Cellular Pathways

, Authors: Ryan OConnell, Nicholas Dolphin, Guillermo Ferraudi, Mijoon Lee, Cynthia Stauffacher, Paul Helquist, Olaf Wiest
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-z0js4
 
Category: Materials Science
,
Working Paper
, Title:

Engineer Reversible Nanocomposite by Programming Amorphous Polymer Conformation Under Nanoconfinement

, Authors: Tiffany Chen, Yiwen Qian, Antoine Laine, Junpyo Kwon, Luofu Liu, Subhadeep Pal, Supriya Gupta, Emma Vargo, Gregory Su, Robert Ritchie, Sinan Keten, Rui Wang, Miquel Salmeron, Ting Xu
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-cpjgk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uncovering the Origins of Selectivity in Non-Heme Iron Dioxygenase-Catalyzed Tropolone Biosynthesis

, Authors: Taveechai Wititsuwannakul, Kevin Skinner, Joshua Kammeraad, Di Yang, Alison Narayan, Paul Zimmerman
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-k3v1v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Amesformer: State-of-the-Art Mutagenicity Prediction with Graph Transformers

, Authors: Luke Thompson, Josiah Evans, Slade Matthews
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-sjrb4-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Organometallic Nickel Complexes Supported by Pyridinophane Ligands and Their Oxidative Reactivity

, Authors: Joshua Ji-Nung Leung, Dae Young Bae, Yusuff Moshood, Liviu M. Mirica
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-dfp68
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Total synthesis of methyl-lysophosphatidic acid and analogues: confirmation of the proposed structure of a phospholipid antigen for CD1c-restricted T cells

, Authors: Zach Rees, Rohan Watson, Adam Stewart, Jonathan White, Spencer Williams
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-pskjf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Two-Photon Absorption of BODIPY, BIDIPY, GADIPY, and SBDIPY

, Authors: Ismael A. Elayan, Mingmin Zhou, Alex Brown
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-c87hb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiol-Thiol Cross-Clicking Using Bromo-Ynone Reagents

, Authors: Marvin Nicque, Jan Meffert, Diederick Maes, Kevin Bevernaege, Mehwish Iftikhar, Annemieke Madder, Johan Winne
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-k5j3x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Degradation of a water-in-salt electrolyte at graphite and Na metal electrodes from first principles

, Authors: Majid Rezaei, Axel Groß
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-nbqqp
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Comprehensive molecular mapping of vegetable oil autoxidation products by NMR-based oxylipidomics

, Authors: Vincent J.P. Boerkamp, Marie Hennebelle, Jean-Paul Vincken, John van Duynhoven
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-36q7w
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Use of Resonant Acoustic Fields as Atmospheric-Pressure Ion Gates

, Authors: Julia Danischewski, Yi You, Lauren Bauer, Jens Riedel, Jacob Shelley
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-qqh2s
 
Category: Nanoscience
,
Working Paper
, Title:

Cation-site Disordered Cu3PdN Nanoparticles for Hydrogen Evolution Electrocatalysis

, Authors: Sani Yusuf Harouna-Mayer, Jagadesh Kopula Kesavan, Francesco Caddeo, Lian Belgardt, Chia-Shuo Hsu, Lars Klemeyer, Lizzi Kipping, Melike Gumus Akcaalan, Tjark Raphael Leon Groene, Andrea Koeppen, Olivier Mathon, Ann-Christin Dippel, Dorota Koziej
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-xst15
 
Category: Physical Chemistry
,
Working Paper
, Title:

Beyond Core-Shell Micellar Structures: complex structures in simple surfactants

, Authors: Henrique Musseli Cezar, Victoria Ariel Bjørnestad, Sylvain Prévost, Reidar Lund, Michele Cascella
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-z06wg
 
Category: Materials Science
,
Working Paper
, Title:

Molecular Structural Control of the Amorphous-Crystalline Balance in Solids: Structure-Phase Correlation in DADQs with Enhanced/Switchable Fluorescence

, Authors: Ritesh Singh Maurya, T. P. Radhakrishnan
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-q804g
 
Category: Materials Science
,
Working Paper
, Title:

Bijel-templated hydrogel membranes for pH-responsive water filtration

, Authors: Henrik Siegel, Martin F. Haase
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-3g1pr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploration of Fluorinated Pyrazolidine-3,5-diones for Positron Emission Tomography Imaging of the P2Y12 Receptor in the Central Nervous System

, Authors: E. Johanna L. Stéen, Anne van der Schatte Olivier, Berend van der Wildt, Pedro Pereira, Robert Schuit, Khaled Alkayal, Leopoldo Gabella Carena, Sjors van Klaveren, Barbara Zarzycka, Wissam Beaino, Iwan de Esch, Albert Windhorst
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-l9kch
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charge Transfer-Induced Weakening of Vibronic Coupling for Single Terrylene Molecules Adsorbed onto hBN

, Authors: Titus de Haas, Robert Smit, Aresh Tebyani, Semonti Bhattacharyya, Kenji Watanabe, Takashi Taniguchi, Francesco Buda, Michel Orrit
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-0f3zw
 
Category: Catalysis
,
Working Paper
, Title:

Neoteric Solvents for Exploratory Catalysis: Hydrophosphination Catalysis with CHEM21 Solvents

, Authors: Emma Finfer, Rory Waterman
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-g3wwk
 
Category: Materials Science
,
Working Paper
, Title:

Streamlining Material Testing: Collaborative Robotics for Specimen Monitoring

, Authors: Brody Stack, Miguel Hernández-del-Valle, Loris Langeois, Jacob Porath, Juan Pedro Fernandez-Blazquez, Mónica Echeverry-Rendón, Maciej Haranczyk
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-54xvd
 
Category: Catalysis
,
Working Paper
, Title:

Boosting urea electro-oxidation activity by pairing nanoporous nickel with borate anions

, Authors: Bibhudatta Malik, Johannes Bartl, Nophar Tubul, Hannah-Noa Barad
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-pn35w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbon-to-nitrogen atom swap enables direct access to benzimidazoles from drug-like indoles

, Authors: Ann-Sophie Paschke, Yannick Brägger, Bence Botlik, Erich Staudinger, Ori Green, Bill Morandi
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-prwm8
 
Category: Catalysis
,
Working Paper
, Title:

In-situ Raman investigations of Fe-coated Ni OER electrodes

, Authors: Ilias Efthimiopoulos, Sihan Zhang, Nafiseh Samisereht, SA Sharat, Petra Ebbinghaus, Caroline Mehrmann, Martin Rabe
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-6jbn4
 
Category: Catalysis
,
Working Paper
, Title:

Following Nature’s Lead. Designing a Very Simple yet Effective Ligand System Applicable to Pd-Catalyzed Cross Couplings…in Water

, Authors: Bruce Lipshutz, Erfan Oftadeh, Max Baumann, Marco Ortiz, Kirubel Mamo, Eduam Boeira, Sam Nguyen, Donald Aue
Version undefined posted 14 October 2024
Posted
Oct 14, 2024
10.26434/chemrxiv-2024-mj25f
 
Category: Nanoscience
,
Working Paper
, Title:

Morphology determination of luminescent carbon nanotubes by analytical super-resolution microscopy approaches

, Authors: Benjamin Lambert, Hadrien Kerkhof, Ben Flavel, Laurent Cognet
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-xmxrj-v2
 
Category: Energy
,
Working Paper
, Title:

Multiliter Scale Photosensitized Dimerization of Isoprene to Sustainable Aviation Fuel Precursors

, Authors: Leandro Cid Gomes, Sindhujaa Vajravel, William Siljebo, Anup Rana, Tomas Gustafsson, Henrik Ottosson
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-mxbhq
 
Category: Materials Science
,
Working Paper
, Title:

Regulating hydrogel mechanical properties with an electric field

, Authors: Hongyi Cai, Max Tepermeister, Chenyun Yuan, Meredith N. Silberstein
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-20g9t-v2
 
Category: Materials Science
,
Working Paper
, Title:

Determination of stable proton configurations by black-box optimization using an Ising machine

, Authors: Jianbo Lin, Tomofumi Tada, Ai Koizumi, Masato Sumita, Koji Tsuda, Ryo Tamura
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-cfkj4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computationally efficient DFT-based sampling of ion diffusion in crystalline solids

, Authors: Hannes Gustafsson, Fabian Schwarz, Thijs Smolders, Senja Barthel, Amber Mace
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-2bmxc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

3D2SMILES: Translating Physical Molecular Models into Digital DeepSMILES Notations Using Deep Learning

, Authors: Wenqi Guo, Yiyang Du, Mohamed Shehata
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-zvcb4-v2
 
Category: Catalysis
,
Working Paper
, Title:

Screening of newly synthesized Ionic Liquids and Deep eutectic solvent for enhancing the activity and stability of fungal laccase: empowering kinetic parameters and long-term conservation

, Authors: Sihem Haj Kacem, Rafaela Silva, Andreia Rosatella, Carlos Afonso, Souheil Omar, Said Galai
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-g5s95
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Chiral δ-Aminoboronic Esters by Enantioselective Hydrogenation of 1,2-Azaborines

, Authors: Jiangpeng Liu, Devon Robinson, Bo Li, Shih-Yuan Liu
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-tk90h-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Resonance Theory: Turnover Efficiency and the Resonance Frequency

, Authors: Jesse Canavan, Justin Hopkins, Brandon Foley, Omar Abdelrahman, Paul Dauenhauer
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-kcf6c
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Running and analyzing massively parallel molecular simulations

, Authors: Sukrit Singh, Sonya Hanson
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-vwpww
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Biofuels flash point modelling using neural networks

, Authors: Maurício Prado De Omena Souza, Débora Costa do Nascimento, Diego Tavares Volpatto, Gustavo Gondran Ribeiro, Antonio Marinho Barbosa Neto, Mariana Conceição da Costa
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-mm5pz
 
Category: Polymer Science
,
Working Paper
, Title:

Highly Strained Tricyclic Oxanorbornenes with Uncommon Reactivity Enable Rapid ROMP for High-Performance Polyenes

, Authors: Björn Grabbet, Abdullah Taiem, Răzvan Cioc, Pieter Bruijnincx, Arnaud Thevenon
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-s1436
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Integration of Transferable Prediction of Retention Index and Universal Library Search Enhances Exposome Identification Probability in RPLC/HRMS-Based Non-Targeted Analysis

, Authors: Hiu Lok NGAN, Viktoriia Turkina, Denice van Herwerden, Hong Yan, Zongwei Cai, Saer Samanipour
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-mdl4q
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Unified Theory of Electron-Rich and Electron-Deficient Multicenter Bonds in Molecules and Solids: A Change of Paradigms

, Authors: Francisco Javier Manjón, Hussien Osman, Alfonso Muñoz, Plácida Rodríguez-Hernández
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-633v0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Aharonov-Bohm Interferometers Based on Porphyrin Nanorings

, Authors: Chi Cheng, Gil Harari, Igor Rončević, Juan Peralta, Harry Anderson, Andrew Wibowo-Teale, Oded Hod
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-4j7g2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

New capabilities of the gmx2qmmm software

, Authors: Florian Anders, Alina Jansen, Nicola Alnicola, Yuan-Wei Pi, Simon Petry, Jan-Oliver Kapp-Joswig, Denis G. Artiukhin, Jan Philipp Götze
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-hnmdn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Site Plasticity of the Bacterial Sliding Clamp

, Authors: Zahra Raza, Nehad El Salamouni, Andrew McElroy, Danielle Skropeta, Michael Kelso, Aaron Oakley, Nicholas Dixon, Haibo Yu
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-3xk7b
 
Category: Materials Chemistry
,
Working Paper
, Title:

Composition and structure analyzer/featurizer for explainable machine-learning models to predict solid state structures

, Authors: Emil Jaffal, Sangjoon Lee, Danila Shiryaev, Alex Vtorov, Nikhil Barua, Holger Kleinke, Anton Oliynyk
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-rrbhc
 
Category: Catalysis
,
Working Paper
, Title:

Melamine-driven solvation effect promotes oxygen reduction on platinum catalyst: machine learning-aided free energy calculations

, Authors: Ryosuke Jinnouchi, Saori Minami
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-6578h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Co-evolution ligands to Tecovirimat-resistant F13L mutations of MonkeyPox Virus

, Authors: julio coll
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-bc9cx-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fisetin as a Blueprint for Senotherapeutic Agents — Elucidating Geroprotective and Senolytic Properties with Molecular Modeling

, Authors: Maciej Spiegel
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-qjz27
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Localized Boron Sites in Large Pore Borosilicate Zeolite EMM-59 Determined by Electron Crystallography

, Authors: Jung Cho, Elina Kapaca, Bin Wang, Ross Mabon, Hilda B Vroman, Xiaodong Zou, Allen W Burton, Tom Willhammar
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-w1m55
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Toxicity of Haloacetonitrile Mixtures in a Normal Tissue-Derived Human Cell Line: Are they additive, synergistic, or antagonistic?

, Authors: Thilina Jayawardana, Aaron A. Goodarzi, Ebba U. Kurz, Tatek Temesgen, Susana Y. Kimura
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-cpwfd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Do Microbial Metabolites Interact with Their Protein Targets?

, Authors: Mario Astigarraga, Andrés Sánchez-Ruiz, Aminata Diop-Aw, Raquel Quintero, Gonzalo Colmenarejo
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-q30x2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Less for More: Enhanced Feedback-aligned Mixed LLMs for Molecule Caption Generation and Fine-Grained NLI Evaluation

, Authors: Dimitris Gkoumas, Maria Liakata
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-p39s0-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reversing Lanmodulin’s Metal-binding Sequence in Short Peptides Surprisingly Increases the Lanthanide Affinity: Oops I Reversed it again!

, Authors: Sophie Marie Gutenthaler-Tietze, Jerome Kretzschmar, Satoru Tsushima, Robin Steudtner, Björn Drobot, Lena Josefine Daumann
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-wnd7x
 
Category: Materials Chemistry
,
Working Paper
, Title:

One-Pot Synthesis of Core-Shell Au@mSiO2 Nanoparticles for Photothermal Applications

, Authors: Andrea Montero-Oleas, María Luz Martinez Ricci, Guillermo Pablo Ortiz, Phillippe Trens, Yoann Roupioz, Stéphanie Kodjikian, M. Claudia Marchi, Xavier Cattoën, Sara Bilmes
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-8lrxp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Generation of connections between protein sequence space and chemical space to enable a predictive model for biocatalysis

, Authors: Alexandra Paton, Daniil Boiko, Jonathan Perkins, Nicholas Cemalovic, Thiago Reschützegger, Gabe Gomes, Alison Narayan
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-w4dtr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Capturing and labeling CO2 in a jar: Mechanochemical 17O-Enrichment and ssNMR study of Sodium and Potassium (bi)carbonate Salts

, Authors: Austin Peach, Nicolas Fabregue, Celia Erre, Thomas-Xavier Métro, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Julien Trébosc, Florian Voron, Nicolas Patris, Christel Gervais, Danielle Laurencin
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-04r36
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Citrus IntegroPectin: a multifunctional bioactive phytocomplex with large therapeutic potential

, Authors: Rosaria Ciriminna, Valentina Di Liberto, Chiara Valenza, Giovanna Li Petri, Giuseppe Angellotti, Lorenzo Albanese, Francesco Meneguzzo, Mario Pagliaro
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-45v17
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

, Authors: Jesse Di Censo, Chance Lander, Zheng Pei, Tien Le, G. T. Kusun Kalhara Gunasooriya, Bin Wang, Yuezhi Mao, Yihan Shao
Version undefined posted 15 October 2024
Posted
Oct 15, 2024
10.26434/chemrxiv-2024-qbgt0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of novel PAD4 inhibitors using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulations

, Authors: Trashgim Mulosmani, Vivek Malik
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-pwk55
 
Category: Catalysis
,
Review
, Title:

Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis

, Authors: Hemanth S. Pillai, Hendrik H. Heenen, Karsten Reuter, Vanessa J. Bukas
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-r037x
 
Category: Catalysis
,
Working Paper
, Title:

Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer

, Authors: Hai-Xu Wang, Yogesh Surendranath
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-3rp1x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

COCONUT 2.0: A comprehensive overhaul and curation of the collection of open natural products database

, Authors: Venkata Chandrasekhar Nainala, Kohulan Rajan, Sri Ram Sagar Kanakam, Nisha Sharma, Viktor Weißenborn, Jonas Schaub, Christoph Steinbeck
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-fxq2s-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Powerful and Reliable Prediction using Latent Variables of Experimentally Unobservable Reactions in Organic Synthesis

, Authors: Kazuhiro TAKEDA, Naoya OHTSUKA, Toshiyasu SUZUKI, Norie MOMIYAMA
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2023-bvvdb-v7
 
Category: Polymer Science
,
Working Paper
, Title:

Equilibrium Driven Ring Expansion Metathesis Polymerization via Tunable Chain Transfer Processes

, Authors: Meredith Pomfret, Nicholas Serck, Lucy Miller, Matthew Golder
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-3b53q
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials

, Authors: Arif Ullah, Yuxinxin Chen, Pavlo O. Dral
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-w3ld0-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Vulcanization accelerators and silica coupling agents in polyisoprene melts

, Authors: Nikolaos Patsalidis, George Papakonstantopoulos, Jan Domurath, Patrycja Polinska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-xh6t3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Isothiocyanate Enabled Versatile Cyclizations of Phage Dis-played Peptides for the Discovery of Macrocyclic Binders

, Authors: Xinxiang Lei, Liwen Bai, Ting Dan, Peng Cheng, Xiaoqin Yang, Hua Xiang, Rong Huang, Qi Wang, Kai Li, JinMing Gao
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-zh6t7
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Mini-Review on Sodium Benzoate: Its Uses, Adverse Effects, and Environmental Impact as a Pharmaceutical Product

, Authors: Dania Mohammed, Hayder Issa
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-zvn5k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of fully π-conjugated, pentagon-embedded non-alternant carbon nanobelts

, Authors: Yi Han, Shaofei Wu, Koon Yong Shawn Khoo, Chunyan Chi
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-6nbfh-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

NMR and SPR Fragment-Based Screening Can Produce Novel High Affinity Small Molecule Hits Against Structured RNAs

, Authors: Brooke Kwai, Indu Chandrashekaran, Biswaranjan Mohanty, Menachem Gunzburg, Bradley Doak, Ashish Sethi, Shubhadra Pillay, David Lok, Sean Harrison, Pedro Serrano, Elisa Barile, Martin Scanlon
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-4bpkc
 
Category: Catalysis
,
Working Paper
, Title:

Towards industrially-relevant liquid-phase flow oxidations of secondary alcohols over spinel cobaltites

, Authors: Alberto Tampieri, Federica Romanelli, Michael Pittenauer, Thomas Lederer, Karin Föttinger
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-kw7c9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis, antiproliferative activity, and biological profiling of C-19 trityl and silyl ether andrographolide analogs in colon cancer and breast cancer cells

, Authors: Tiffany Gu, Rushika Raval, Zachary Bashkin, Carina Zhou, Sanghyuk Ko, Natalie Kong, Seoyeon Hong, Aditya Bhaskara, Samarth Shah, Aditi Joshi, Samahith Thellakal, Kaitlyn Rim, Anushree Marimuthu, Srishti Venkatesan, Emma Wang, Sophia Li, Aditi Jayabalan, Alice Tao, Yilin Fang, Lorelei Xia, Aidan Chui, Emily Shu, Tracy Zhang, Zhan Chen, Edward Njoo
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-lrkln
 
Category: Catalysis
,
Review
, Title:

Angle-Resolved Photoemission Spectroscopy and Electrocatalysis: Is There a Bridge in Between?

, Authors: Jan Bosse, Andrei Varykhalov, Matthias Muntwiler, Thomas Lippert, Andrew Akbashev
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-cf7lb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Scalable Quasiperiodicity of Two-Dimensional Moiré Metal-Organic Frameworks

, Authors: Jiyeon Kim, Jaewoong Lee, Changhyeon Cho, Joohan Nam, Byeongju Ji, Hyeonsoo Cho, Hyeon Tae Shin, Dharmalingam Sivanesan, Sarah S. Park, Jihan Kim, Wonyoung Choe
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-l3tn6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Comparison of Modern Solvation Models for Oxygen Reduction at the Pt(111) Interface

, Authors: Tom Demeyere, Chris-Kriton Skylaris
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-nkmq7-v2
 
Category: Organic Chemistry
,
Review
, Title:

Amination of Alkylboronic Esters

, Authors: Norah Almutairi, Nada Elsharif, Telma Kamranifard, Junning Wang, Benjamin Partridge
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-vz4nq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Batch and continuous synthesis of 5,5-diphenylhydantoin, an active pharmaceutical ingredient

, Authors: Filipa Siopa, Maria Perry, Ana P. Francisco,, Carlos Afonso
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-rrp4p
 
Category: Materials Science
,
Working Paper
, Title:

Melt electrowriting of amorphous solid dispersions: influence of drug and plasticizer on rheology and printing performance

, Authors: Larissa Keßler, Robert Luxenhofer
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-l6llg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Pharmacological Evaluation of Enantiomers of AZ11645373 against the P2X7 Receptor

, Authors: Andrew Mcgown, Nicolas Renault, Amélie Barczyk, Jordan Nafie, Luciano Barluzzi, Daniel Guest, Graham Tizzard, Simon Coles, David Leach, Daniel von Emloh, Lea Sutton, Kiera Bailey, Lewis Edmunds, Barnaby Greenland, Régis Millet, John Spencer, Xavier Dezitter
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-rgcw6-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ESIPT fluorescence turn-on sensors for detection of short chain inorganic polyphosphate in water

, Authors: Subhra Roy, Sandra Moser, Tobias Dürr-Mayer, Rahel Hinkelmann, Henning Jessen
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-2g6px
 
Category: Nanoscience
,
Working Paper
, Title:

Racial Diversity in Cancer Models: A Call to Action for Nanomedicine Researchers

, Authors: Lucy Wang, Oluwatomilayo Ejedenawe, Stephanie Lheureux, Danielle Rodin, Christine Allen
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-lq0m0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Metal-free electrochemical hydrogenation of activated alkenes by N-doped carbons

, Authors: Anastasios Orestis Grammenos, Rémi F. André, Mahima Kamra, Markus Antonietti, Mateusz Odziomek
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-dnm6n
 
Category: Catalysis
,
Working Paper
, Title:

On the dependence of the catalytic activity of nickel ferrite nanoparticles in the oxidative dehydrogenation of 2-propanol on the crystallite size

, Authors: Michael Pittenauer, Raffael Rameshan, Florian Schrenk, Chunlei Wang, Moritz Maximilian Joachim Eder, Gareth Parkinson, Christoph Rameshan, Karin Föttinger
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-4jzln
 
Category: Analytical Chemistry
,
Working Paper
, Title:

EnDiTrap: Pull-down-based pipeline for detection of endocrine-disrupting chemicals

, Authors: Ludek Sehnal, Garry Codling, Marie Smutná, Roman Grabic, Klára Hilscherová
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-7blcg
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Novel Therapeutic Applications of Stem Cell-Derived Exosomes in Enhancing Neurological Regeneration and Repair

, Authors: Arshia Farmahini Farahani
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-9wms4
 
Category: Catalysis
,
Working Paper
, Title:

Investigation of FeNi alloy foams at high oxygen evolution reaction rates using a dry anode setup in alkaline environment

, Authors: Etienne Berner, Gustav K.H. Wiberg, Matthias Arenz
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-np6gc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pressure-Dependent Kinetic Analysis of the N2H3 Potential Energy Surface

, Authors: Michal Keslin, Kfir Kaplan, Alon Grinberg Dana
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-r4fj6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modelling the Impact of Alloying State Dynamics on-the Reactivity of Group-10-Metal-Gallium Nanoparticles.

, Authors: Quentin Pessemesse, Alexandre Perochon, Christophe Copéret, Marie-Eve L. Perrin, Pierre-Adrien Payard
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-lthtv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Functionalization of Sulfoximine-Bicyclo[1.1.0]butanes: Functionalizable, Tuneable and Cysteine-Selective Chiral Warheads

, Authors: Zhenhao Zhong, Brad J W Hocking, Charles P. Brown, Tsz-Kan Ma, Andrew J. P. White, David J. Mann, Alan Armstrong, James A Bull
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-4pknv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Anion-exchange Mediated Synthesis of Hollow 2D Layered Materials and Heterostructures: Mechanism and Room-Temperature Gas Sensing Properties

, Authors: Rajeev Kumar Rai, Naveen Goyal, Deepak Sharma, Ranit Ram, Koushik Jagadish, Navakanta Bhat, N. Ravishankar
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-tlxf2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method

, Authors: Hans Georg Gallmetzer, Eduarda Sangiogo Gil, Leticia González
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-qcb4h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Analysis of adenosine phosphonucleotides in blood by nh-PHIP

, Authors: Helen Pais, Indrek Reile, Kerti Ausmees
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-kr41w
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

An Umpolung Mechanism for Oxidative Addition

, Authors: Nisha Rao, Jonathan Kuo
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-1pwm3
 
Category: Catalysis
,
Working Paper
, Title:

A ligand-assisted proximity effect allows for H2-driven copper hy-dride chemistry under mild conditions

, Authors: Mahadeb Gorai, Philipp Rotering, Jonas Franzen, Fabian Dielmann, Johannes Teichert
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-w3lxs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Disintegration of water nanodroplet in oil: Impact of amphiphile self-assembly, surface heterogeneity, and protrusions

, Authors: Nitesh Kumar
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-4tfz1
 
Category: Catalysis
,
Working Paper
, Title:

Enhanced methanol production via selective hydrogen utilization during CO2 hydrogenation over Co containing dual-atom doped oxide catalyst

, Authors: Nazmul Hasan MD Dostagir, Carlo Robert Tomuschat, Atsushi Fukuoka, Abhijit Shrotri
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-3c388
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of Absolute Quantification Methods for Digital Immunoassays: Theoretical Framework and Establishment of Droplet-Based Digital Immunoassay Techniques

, Authors: Tianjiao Mao, Liang Lu, Yipi Xiao, Fanrong Ai, Liang Guo, Jiani Wang, Jing Yao, Xiluan Yan, Huan Li
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-19rj6
 
Category: Materials Science
,
Working Paper
, Title:

Two-Stage Growth of Solid Electrolyte Interphase on Copper: Imaging and Quantification by Operando Atomic Force Microscopy

, Authors: Henry Thaman, Michael Li, Justin Rose, Swati Narasimhan, Xin Xu, Che-Ning Yen, Norman Jin, Andrew Akbashev, Isabel Davidoff, Martin Bazant, Will Chueh
Version undefined posted 16 October 2024
Posted
Oct 16, 2024
10.26434/chemrxiv-2024-nhh8k
 
Category: Catalysis
,
Working Paper
, Title:

Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models

, Authors: Daniel Schwalbe-Koda, Nitish Govindarajan, Joel Varley
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2023-f6l23-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Assembly of the Tricyclic Core of Alopecurone C by Asymmetric Donor/Donor Carbene C–H Insertion

, Authors: Yuan-Shin Shiue, Matthew Dyer, Noah Burlow, Nutthakarn Soisaeng, Kellan Lamb, Cristian Soldi, James Fettinger, Dean Tantillo, Jared Shaw
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-r19z4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanistic insights into early stages of iron corrosion under electrochemical conditions: A DFT study

, Authors: Lakshitha Jasin Arachchige, Li Chungqing, Feng Wang
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-wdkmm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ring-in-Ring Assembly Facilitates the Synthesis of a Cyclopara-phenylene Hetero[3]Catenane

, Authors: Wudi Shi, Yaning Hu, Luigi Leanza, Yevhenii Shchukin, Patrick A. Hoffmann, Menghua Li, Chengbing Ning, Zhong-Yan Cao, Yuanqing Xu, Pingwu Du, Max von Delius, Giovanni M. Pavan, Youzhi Xu
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-9xjl6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Assessment of molecular dynamics time series descriptors in protein-ligand affinity prediction.

, Authors: Jakub Poziemski, Artur Yurkevych, Pawel Siedlecki
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-dxv36-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast Dynamics of Diketopyrrolopyrrole (DPP) Dimers

, Authors: Ali Al-Jaaidi, Josene M. Toldo, Mario Barbatti
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-8k5qd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Simple and Versatile Electrochemical Synthesis of Highly Substituted 2,1-Benzisoxazoles

, Authors: Marola S. Lenhard, Johannes Winter, Alexander Sandvoß, María de Jesús Gálvez-Vázquez, Dieter Schollmeyer, Siegfried R. Waldvogel
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-hv6m7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light Mediated Photoclick Reactions of Diazoenals: Direct Access to Bicyclo[4.1.0]heptane-Fused Polycycles with Potential Application as Insulin Aggregation Inhibitors

, Authors: Saikat Chatterjee, Kamakshya Prasad Mahata, Mohd Shavan Khan, Anirban Das, Jyoti Yadav, Ishu Saraogi, Sreenivas Katukojvala
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-1bvwd-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Catalytic Large Atomic Model (CLAM): A Machine-Learning-Based Interatomic Potential Universal Model

, Authors: Zhihong Wu, Lei Zhou, Pengfei Hou, Yuyan Liu, Taoli Guo, Jin-Cheng Liu
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-2xzct-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Acoustofluidic Chromatography for Extracellular Vesicle Enrichment from µL Blood Plasma Samples

, Authors: Michael Gerlt, Thomas Laurell
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-6bldc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure based peptide design to target the dyskerin dimer protein interaction of telomerase.

, Authors: Suzanne van Wier, Zoe Goddard, Ellen Hyde, Emily Hobson, Marco Cominetti, Maria O'Connell, Mark Searcey, Andrew Beekman
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-lf2kt-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Rapid quantification of methane in water with parts-per-billion sensitivity using a metal-organic framework-functionalized quartz crystal resonator

, Authors: Jaskaran Singh Malhotra, Clara Davila Duarte, Per Reichert, Deepthy Krishnan, Jonas Sundberg
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-x62zz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Non-Uniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry

, Authors: Balázs Álmos Novotny, Sauradeep Majumdar, Andres Ortega-Guerrero, Kevin Maik Jablonka, Elias Moubarak, Natalia Gasilova, Fatmah Mish Ebrahim, Berend Smit
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-sd1wl-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The environments lead the pas de deux of ESIPT and ICT process in a fluorescent compound

, Authors: Junyi Gong, Zheng Zhao, Ben Zhong Tang
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-j50q2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The origin of pressure resistance in deep-sea lactate dehydrogenase

, Authors: Simon Maguire, Savannah Mercer, Heather Wiebe
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-3g44k-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-purity single-molecule modification of carbon nanotubes by stochastic distribution of DNA

, Authors: Shoichi Nishitani, Zirun Liang, Deverin Smith, Markita P. Landry
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-qn66k
 
Category: Catalysis
,
Working Paper
, Title:

Gallium-catalyzed Boron-assisted Recycling of Any Silicone Waste: Depolymerization to produce Chlorosilanes as key industrial commodities

, Authors: Nam Đức Vũ, Aurélie Boulègue-Mondière, Nicolas Durand, Joséphine Munsch, Mickaël Boste, Rudy Lhermet, David Gajan, Anne Baudouin, Steven Roldán-Gómez, Marie-Eve L. Perrin, Vincent MONTEIL, Jean RAYNAUD
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-mv5wm
 
Category: Analytical Chemistry
,
Review
, Title:

Method and theory of genome profiling (GP) developed for identification and classification of organisms

, Authors: Koichi Nishigaki
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-n9q36
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Apparent and Hidden Variables for Optimizing and Functionalizing Non-alternant Nanographenes

, Authors: Aristides Zdetsis
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-ll6wx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exchange Interactions Induce Multiple Magnetic Relaxation Channels in Single Molecule Magnets

, Authors: Sameer Gupta, Md. Ehesan Ali
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-pz3f8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Metabolic Profiling of the EmDia Cohort by a Scalable DIA-LC-MS Workflow

, Authors: Fabian Constantin Schmitt, Vincent ten Cate, Zlatka Fischer, Mathias Hagen, Barbara A. Steigenberger, Stefan Tenzer, Philipp S. Wild, Thierry Schmidlin
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-53lds
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expanding Polycyclic Tetramate Macrolactam (PoTeM) Core Structure Diversity by Chemo-Enzymatic Synthesis and Bioengineering

, Authors: Sebastian Schuler, Manuel Einsiedler, Julia Evers, Mert Malay, Valdet Uka, Sabine Schneider, Tobias Gulder
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-lk0pg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modelling contact angles with chemically specific dissipative particle dynamics

, Authors: Guadalupe Jimenez-Serratos, Patrick Warren, Scott Singleton, David Bray, Richard Anderson
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-dkl3b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

LiProS: FAIR simulation workflow to Predict Accurate Lipophilicity Profiles for Small Molecules

, Authors: Esteban Bertsch-Aguilar, Antonio Piedra, Daniel Acuña, Sebastian Suñer, Sylvana Pinheiro, William J. Zamora Ramírez
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-znppb-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An Economic Fluorescent Method for Microplastics Detection in Soil Samples

, Authors: Madalena Ritz-Meuret, Alexander R Lippert, Thomas Ritz
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-z11nk-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Unveiling the effect of chloride on the surface modification of Cu(111)

, Authors: Paula Sebastián Pascual, Vicente Pascual-Llorens, Albert Serrà Ramos
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-9fpkq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Promoting photoswitching in mismatching mixed-linker multivariate Zr6 MOFs

, Authors: Carmen Rosales-Martínez, Diego López-Alcalá, Marcelo Assis, Celia Castillo-Blas, José J. Baldoví, Isabel Abánades Lázaro
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-501gn-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Molecularly Impermeable Polymer from Two-Dimensional Polyaramids

, Authors: Cody L. Ritt, Michelle Quien, Zitang Wei, Hagen Gress, Mohan Dronadula, Kaan Altmisdort, Yu-Ming Tu, Michael Gadaloff, Narayana R. Aluru, Kamil L. Ekinci, J. Scott Bunch, Michael S. Strano
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-c8b17-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A conformation-specific approach to native top-down mass spectrometry

, Authors: Hannah Britt, Aisha Ben-Younis, Nathanael Page, Konstantinos Thalassinos
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2023-54dg1-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

From Reverse Phase Chromatography to HILIC: Graph Transformers Power Method-Independent Machine Learning of Retention Times

, Authors: Cailum Stienstra, Emir Nazdrajić, W. Scott Hopkins
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-gh05j-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

, Authors: Agastya Prakash Bhati, Shunzhou Wan, Peter V. Coveney
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-sslzp-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Incorporation of ligand charge and metal oxidation state considerations into the computational solvent removal and activation of experimental crystal structures preceding molecular simulation

, Authors: Marco Gibaldi, Anna Kapeliukha, Andrew White, Tom Woo
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-7vq41
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic Ammonia Oxidation by Pyridyl Substituted Ferrocenes

, Authors: Md Estak Ahmed, Richard Staples, Thomas Cundari, Timothy Warren
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-29hgx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Accelerated discovery of solid-state electrolytes using Bayesian optimisation

, Authors: Sherif Tawfik, Julian Berk, Tiffany Walsh, Santu Rana, Svetha Venkatesh
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-0c6zk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Inverting Conventional Chemoselectivity of Metal Carbenes with Sulfenylcarbenes for Late-Stage Functionalizations

, Authors: Prakash Kafle, Deacon Herndon, Indrajeet Sharma
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-6dncp
 
Category: Inorganic Chemistry
,
Review
, Title:

Thermal properties of binary chlorides relevant to molten salt chemistry

, Authors: Alex Pixler, Colleen Kennedy, Aaron Unger, Vitaliy Goncharov, Jeremy Jones, Paul Andersen, Cory Windorff
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-n9tjc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-signal relationships of the δ-opioid-receptor (DOR)-selective agonist KNT-127 - Part I: Impact of the morphinan skeleton on the G-protein-biased DOR agonism

, Authors: Keita Kajino, Tomoya Sugai, Ryoji Kise, Riko Suzuki, Akihisa Tokuda, Yuki Sekiya, Tomoya Kakumoto, Risako Katamoto, Noriki Kutsumura, Yasuyuki Nagumo, Asuka Inoue, Tsuyoshi Saitoh
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-st481
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microbe Engineering of Drimane-type Building Blocks for Chiral Pool Synthesis of Meroterpenoids

, Authors: Wenyu Du, Zhongyu Cheng, Xingming Pan, Chenhao Liu, Mingyu Yue, Tianhao Li, Zhixi Xiao, Lu-Lu Li, Xuelan Zeng, Xiaoxu Lin, Fuzhuo Li, Liao-Bin Dong
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-89917
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multi-stimuli-responsive porous organic polymers for syn-ergistic drug-gas anticancer therapy

, Authors: Tina Skorjanc, David Burke, Tomoko Inose, Shuhei Furukawa
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-zbbs5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Frameworks Construction with Rhodium-Organic Cuboctahedra via Rigid Linker Incorporation

, Authors: Yu-Shan Lin, Javier Lopez-Cabrelles, Chia-Her Lin, Shuhei Furukawa
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-dz0pz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing

, Authors: Mohammad Ali, Yuta Mizuno, Seiji Akiyama, Yuuya Nagata, Tamiki Komatsuzaki
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-7jp5j
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

ELECTRUM: An Electron Configuration-based Universal Metal Fingerprint for Transition Metal Compounds

, Authors: Angelo Frei, Markus Orsi
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-vqktn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Translocation of cell-penetrating peptides involving calcium-dependent interactions between anionic glycosaminoglycans and phosphocholine bilayer

, Authors: Bingwei HE, Sonia KHEMAISSA, Sébastien CARDON, Rodrigue Marquant, Françoise ILLIEN, Delphine RAVAULT, Fabienne BURLINA, Emmanuelle SACHON, Astrid WALRANT, Sandrine SAGAN
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-6gh53
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Semisynthesis of aged histone H4 reveals robustness and vulnerability of chromatin towards molecular "wear-and-tear"

, Authors: Tianze Zhang, Luis Guerra, Yana Berlina, Jon Wilson, Beat Fierz, Manuel Müller
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-gh7fq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Exciton Transfer Simulations in LH2 Accelerated by Machine-Learned Hamiltonians Reveal Transient Delocalization Mechanism

, Authors: David Sebastian Hoffmann, Philipp Dohmen, Monja Sokolov, Ulrich Kleinekathöfer, Marcus Elstner
Version undefined posted 17 October 2024
Posted
Oct 17, 2024
10.26434/chemrxiv-2024-llc9d
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Gel-Based Sample Fractionation with SP3-Purification for Top-Down Proteomics

, Authors: Ayako Takemori, Naoyuki Sugiyama, Jake Kline, Luca Fornelli, Nobuaki Takemori
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-3bd81
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning

, Authors: Yao-Kun Lei, Kiyoshi Yagi, Yuji Sugita
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-xkxd5
 
Category: Catalysis
,
Working Paper
, Title:

Mechanism of a Novel Metal-Free Carbonic Anhydrase

, Authors: Shalini Yadav, Surajit Kalita, Kshatresh Dubey
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-brv49
 
Category: Catalysis
,
Working Paper
, Title:

Autocatalytic Activation of a Ruthenium-PNN-Pincer Hydrogenation Catalyst

, Authors: Jose Fernando Carbajal Perez, Fallyn Kirlin, Eamon Reynolds, Cole Altomare-Jarczyk, Benjamin Joseph, Jason Keith, Anthony Chianese
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-jwcvd-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enabling Open Machine Learning of DNA Encoded Library Selections to Accelerate the Discovery of Small Molecule Protein Binders

, Authors: James Wellnitz, Shabbir Ahmad, Nabin Begale, Jermiah Joseph, Hong Zeng, Albina Bolotokova, Aiping Dong, Shaghayegh Reza, Pegah Ghiabi, Gibson Elisa, Xuemin Cheng, Guiping Tu, Xianyang Li, Jian Liu, Dengfeng Dou, Jin Li, Rachel J. Harding, Aled M. Edwards, Benjamin Haibe-Kains, Levon Halabelian, Alexander Tropsha, Rafael Couñago
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-xd385
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion Mobility-Assisted Free Radical Initiated Peptide Sequencing

, Authors: Kemi Osho, Keshari Kunwor, Nicholas Borotto
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-7ssm5-v2
 
Category: Catalysis
,
Working Paper
, Title:

On the Redox Mechanism of Methanol Carbonylation on the Dispersed ReOx/SiO2 Catalyst

, Authors: Neil D. Tran, Alexander V. Mironenko
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-j50np-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Effects of Germicidal Far-UVC on Indoor Air Quality in a Conference Room

, Authors: Farideh Narouei, Zifeng Tang, Shiqi Wang, Raabia Hashmi, David Welch, Sandhya Sethuraman, David Brenner, V. Faye McNeill
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-l6k59-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cooperative Yet Divergent Reactivity of Magnesium and Calcium Hydridostannylene Derivatives

, Authors: Dominic B. Kennedy, Kyle G. Pearce, Samuel E. Neale, Louis J. Morris, Mary F. Mahon, John P. Lowe, Claire L McMullin, Cameron Jones, Michael S. Hill
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-np0sd
 
Category: Nanoscience
,
Working Paper
, Title:

Area-Selective Atomic/Molecular Layer Deposition of Photoluminescent Europium-Organic Thin Films for Graphene-Based Heterostructures

, Authors: Aleksei V. Emelianov, Kamila K. Mentel, Amr Ghazy, Yu-Han Wang, Andreas Johansson, Maarit Karppinen, Mika Pettersson
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-81qv0
 
Category: Materials Science
,
Working Paper
, Title:

Template-assisted electrospinning and 3D printing of multilayered hierarchical vascular grafts

, Authors: Moein Zarei, Marek J. Żwir, Beata Michalkiewicz, Jarosław Gorący, Miroslawa El Fray
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-hs3gv-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical 3-Component Synthesis of Alkenesulfonates from Cinnamic Acids, SO2 and Alcohols

, Authors: Po-Chung Chien, Florian A. Breitschaft, Harald Kelm, Siegfried. R. Waldvogel, Georg Manolikakes
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-7h1sm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Protein-protein interaction and conformational change in the alpha-helical membrane transporter BtuCD-F in the native cellular envelope

, Authors: Benesh Joseph
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-th83z-v2
 
Category: Catalysis
,
Working Paper
, Title:

Ruthenium Pincer Nitrosyl Complex Salts in Catalytic Transfer Hydrogenations under Mild Conditions

, Authors: Jose Tiago Menezes Correia, Danielle Lobo Justo Pinheiro, Mike Steffen Bernhard Jørgensen, Rene Wugt Larsen, Martin Nielsen
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-7xt0n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exposing the role of pre-association in interfacial proton-coupled electron transfer

, Authors: Noah B. Lewis, Joel G. Gardner, Neil K. Razdan, Shane Ardo, Yogesh Surendranath
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-8vb2n-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atomic View of Photosynthetic Metabolite Permeability Pathways and Confinement in Cyanobacterial Carboxysomes

, Authors: Daipayan Sarkar, Christopher Maffeo, Markus Sutter, Aleksei Aksimentiev, Cheryl Kerfeld, Josh Vermaas
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-kbcdf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Power strokes in molecular motors: Predictive, irrelevant, or somewhere in between?

, Authors: Emanuele Penocchio, Geyao Gu, Alex Albaugh, Todd R. Gingrich
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-rjbdc-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Direct Nitrogen Oxidation via Pd-nanoparticle Electrocatalysis

, Authors: Samuel Adeosun, Robert P. Thorn Jr., Cuikun Lin, Mitch D. Kelley, M. Umer Farooq, Andrew K. Gillespie, Trevor Dardik, Robert V. Duncan
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-g7ww9-v2
 
Category: Organic Chemistry
,
Review
, Title:

Methanol Activation: Strategies for Utilization of Methanol as C1 Building Block in Sustainable Organic Synthesis

, Authors: Hung-Vu Tran, Tuan Thanh Dang, Nguyen Hoang Nguyen, Huyen Thu Tran, Dung Tien Nguyen, Dang Van Do, Thanh Son Le, Thuong Hanh Ngo, Yawa K. E. Late, Prince Nana Amaniampong, Eugene Fletcher, Tran Quang Hung, Yuran Cheng, Tuan Khoa Nguyen, Tuan Sang Tran, Jun Zhang, Hongjie An, Nam-Trung Nguyen, Quang Thang Trinh
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-dvcqd
 
Category: Polymer Science
,
Working Paper
, Title:

Effect of hydroxyapatite size on properties of PBS-DLS/HAp composites obtained by twin-screw extrusion and injection moulding techniques

, Authors: Bartłomiej Kryszak, Moein Zarei, Monika Biernat, Piotr Szterner, Joanna Pagacz, Paulina Tymowicz-Grzyb, Agnieszka Antosik, Arkadiusz Gąsiński, Konrad Szustakiewicz, Mirosława El Fray
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-6nlfd
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Disordered Crystallographic Shear Block Structure as Fast-Charging Anode Material for Lithium-Ion Batteries

, Authors: Yanchen Liu, Ana Guilherme Buzanich, Luciano A. Montoro, Hao Liu, Ye Liu, Franziska Emmerling, Patrícia A. Russo, Nicola Pinna
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-vztc0
 
Category: Physical Chemistry
,
Review
, Title:

Unraveling the Meaning of Effective Uptake Coefficients in Multiphase and Aerosol Chemistry

, Authors: Ryan Reynolds, Kevin Wilson
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-5bjnw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Hypoxia-Responsive Polymersomes for Stemness Reduction in Patient-Derived Solid Tumor Spheroids

, Authors: Connor Edvall, Narendra Kale, Sakurako Tani, Shubhashri Ambhore, Rayat Hossain, Chukwuebuka Ozoude, Karl Van Horsen, jiyan Mohammad, Daniel Tuvin, Santo Kalathingal, Jagadish Loganathan, Yongki Choi, Venkatachalem Sathish, James Brown, Sanku Mallik
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-f9zm0
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

A DFT-driven Analysis of Aggregation-Dependent Stability in Alkylpyrazines: Monomers, Dimers, and Beyond

, Authors: MANJEET BHATIA
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-x65hw
 
Category: Organometallic Chemistry
,
Review
, Title:

An Overview of Palladium-Catalyzed N-alkylation Reactions

, Authors: Soyal Sabu, Padinjare Veetil Saranya, Gopinathan Anilkumar
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-h3119
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhancing Selective Hydrofluorocarbon Greenhouse Gas Capture via Halogenation of Metal-Organic Frameworks

, Authors: Ronald Jerozal, Jaehwan Kim, Jung-Hoon Lee, Phillip Milner
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-bck4q
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Molecular composition of organic peroxides in secondary organic aerosols revealed by peroxide-iodide reactivity

, Authors: Kangwei Li, Zhensen Zheng, Julian Resch, Jialiang Ma, Markus Kalberer
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-f6wfw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning prediction of electronic molecular excited state properties

, Authors: Rubens Souza, Julio Duarte, Ronaldo Goldschmidt, Itamar Borges Jr
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-xkt1j
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electrochemically mediated alkaline hydrolysis and methanolysis of poly(ethylene terephthalate) (PET)

, Authors: Samantha P. Bunke, Kindle S. Williams, William A. Tarpeh
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-d2nqn
 
Category: Materials Science
,
Working Paper
, Title:

Electrochemically-Induced Partial Cation Disorder Eliminates Lattice Collapse in Compositionally-Simple LiNi0.9Mn0.1O2

, Authors: Junghwa Lee, Zhelong Jiang, Nicolas Liang, Howie Nguyen, Grace Busse, Jin Hwan Kwak, Yiseul Yoo, Hari Ramachandran, Kipil Lim, Peter Csernica, Tianyi Li, Xin Xu, Kyung Yoon Chung, Kathrin Michel, Joop Frerichs, William Gent, Raphaële Clément, Jungjin Park, William Chueh
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-sw9kw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 4,5-Disubstituted o-Phenylenediamines: An Enabling Platform for Electrochemical Evaluation of Intramolecular Concerted Proton–Electron Transfer Reactions

, Authors: Dennis Tang, Jasmin Rose, John Gonzalez, Marco Giles, Shane Ardo, Matthew Minus, Yogesh Surendranath
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-8772n
 
Category: Catalysis
,
Working Paper
, Title:

C–S/C–Br metathesis enabled by an Au–Pd alloy nanoparticle catalyst

, Authors: Takehiro Matsuyama, Takafumi Yatabe, Kazuya Yamaguchi
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-mncv6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards data-driven design of visible-light photoswitches using structural features

, Authors: Said Byadi, P.K. Hashim, Pavel Sidorov
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-4csd3
 
Category: Catalysis
,
Working Paper
, Title:

ML- Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales

, Authors: Patricia Poths, King Chun Lai, Francesco Cannizzaro, Christoph Scheurer, Sebastian Matera, Karsten Reuter
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-36l28
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nanoflow Size Exclusion Chromatography – Native Mass Spectrometry of Intact Proteoforms and Protein Complexes

, Authors: Ziran Zhai, Andrea F.G. Gargano
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-587vq
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogenation of Organic Molecules via Direct Mechanocatalysis

, Authors: Maike Mayer, Maximilian Wohlgemuth, Sven Graetz, Lars Borchardt
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-g248c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization

, Authors: Carter J. Wilson, Vytautas Gapsys, Bert L. de Groot
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-btnq5
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A global fluorescence index for predicting dissolved organic carbon abundance and aromaticity

, Authors: Kathleen Murphy
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-v9r4k
 
Category: Materials Science
,
Working Paper
, Title:

Ti3C2Tx MXene Thin Films and Intercalated Species Characterized by IR-to-UV Broadband Ellipsometry

, Authors: Andreas Furchner, Tetiana Parker, Vincent Mauchamp, Simon Hurand, Julian Plaickner, Jörg Rappich, Aline Alencar Emerenciano, Karsten Hinrichs, Yury Gogotsi, Tristan Petit
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-rzlds
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SE(3) Equivariant Topologies for Structure-based Drug Discovery

, Authors: Alvaro Prat, Hisham Abdel Aty, Aurimas Pabrinkis, Orestis Bastas, Tanya Paquet, Gintautas Kamuntavičius, Roy Tal
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-5q7ts
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic reduction of imines with silylformates: Formation of silyl carbamates through CO2 insertion

, Authors: Neethu Thyagarajan, Ruqaya Buhaibeh, Emmanuel Nicolas, Thibault Cantat
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-hfwdz
 
Category: Catalysis
,
Working Paper
, Title:

Characterizing the Stability of Ultra-Thin Metal Oxide Catalyst Films in Non-thermal Plasma CO2 Reduction Reactions

, Authors: Samuel Conlin, Joseph Joel Muhanga, David Parette, Robert Coridan
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-k0svz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Stabilization of TiO2-based Photocatalytic Coating on Polymer Substrates with Complex Geometry Using Laser Annealing

, Authors: Hong Thu Duong, Bastien Burek, Jonathan Zacharias Bloh
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-85415-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Photoluminescent Properties of Tb-UiO-66 Metal–Organic Framework Analogues

, Authors: Ximena A. Canales Galvez, Micaela Richezzi, Hudson A. Bicalho, Natalia Labadie, Silvina C. Pellegrinet, Hatem M. Titi, Ashlee J. Howarth
Version undefined posted 18 October 2024
Posted
Oct 18, 2024
10.26434/chemrxiv-2024-75n7q-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

digitalMALDI: A single particle-based mass spectrometric detection system for biomolecules

, Authors: Dapeng Chen, Wayne Bryden, Michael McLoughlin, Scott Ecelberger, Timothy Cornish, Lara Moore
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-k4mqv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Proton-transfer kinetics at liquid-liquid interfaces

, Authors: Nick D'Antona, Nadia Barnard, Shane Ardo, Yixian Wang, Yogesh Surendranath, Paul Kempler, Shannon Boettcher
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-sxzbn
 
Category: Materials Chemistry
,
Review
, Title:

Unlocking the potential of hybrid nanocomposite hydrogels: design, mechanical properties and biomedical performances

, Authors: Anqi Li, Julien Nicolas, Simona Mura
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-9w67m
 
Category: Polymer Science
,
Working Paper
, Title:

Aqueous degradability of water-soluble, thioester-containing polyacrylamides with UCST-type behaviour in salt solutions obtained by radical ring-opening copolymerisation

, Authors: Thomas J Neal, Julien Nicolas
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-2bncf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Overcoming photocatalytic hydrogen atom transfer (HAT) limitations via formyl-group directed C‒H cleavage

, Authors: Elena Cassera, Vittoria Martini, Serena Abrami, Nicola Della Ca', Davide Ravelli, Maurizio Fagnoni, Luca Capaldo
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-q3k99
 
Category: Catalysis
,
Working Paper
, Title:

Building Lactams by a Driven Highly Selective and General Deoxygenative Hydrogenation of Cyclic Imides Using an Alumina Supported AgRe Bimetallic Nanocatalyst

, Authors: Carles Lluna-Galán, Juan Camilo Arango-Daza, Daviel Gómez, Patricia Concepción, Rong Sun, José J. Calvino, Laura Simonelli, Rosa Adam, Jose R. Cabrero-Antonino
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-495wv
 
Category: Catalysis
,
Working Paper
, Title:

Temperature-Dependent Diastereodivergent [4+3] Annulation: Synthesis of Ferrocene Fused Azepines via Rh(III)-Catalysis

, Authors: Raviraj Ananda Thorat, Devendra Parganiha, Saket Jain, Vishal Choudhary, Batul Shakir, Komal Rohilla, Raushan Kumar Jha, SANGIT KUMAR
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2023-918dp-v4
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Meteorological Normalization or Deweathering for Predicting Air Pollutant Concentration: Pitfalls and Limitations

, Authors: Valentino Petrić, Mario Lovrić, Bernhard C. Geiger
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-sw2cm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automatic Process Exploration Driven by Diversity in Local Atomic Environments: Beyond Look-Up Table Kinetic Monte Carlo

, Authors: King Chun Lai, Patricia Poths, Sebastian Matera, Christoph Scheurer, Karsten Reuter
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-jbzr7-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Failure of the DFT Ladder for the Fulminic Acid Challenge

, Authors: Ashley M. Allen, Laura N. Olive Dornshuld, Patricia A. Gonzalez Franco, Wesley D. Allen, Henry F. Schaefer III
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-9vzls-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

: Reducing the Toxicity of Heavy Metals

, Authors: Hamid Mahmood
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-04wxj-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Selective Hydrolysis by Engineered Cutinases: Characterization of aliphatic-aromatic polyester homo and co-polymers by LC and LC-MS methods

, Authors: Eman Abdelraheem, Vasilis Tseliou, Jessica Desport, Masashi Serizawa, Martin Schürmann, Paul Buijsen, Ron Peters, Andrea Gargano, Francesco Mutti
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2023-0nvc0-v3
 
Category: Materials Science
,
Working Paper
, Title:

Print-and-plate architected electrodes for electrochemical transformations under flow

, Authors: Dylan M. Barber, Sofía Edgar, Michael S. Emanuel, Michael D. Nelwood, Bok Yeop Ahn, Benito Román-Manso, Thomas Cochard, Justin Platero, Kiana Amini, Chris H. Rycroft, Shmuel Rubinstein, Michael J. Aziz, Jennifer A. Lewis
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-2hxnb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid removal of IgG1 carryover on protease column using protease-safe wash solutions delivered with LC pump for HDX-MS systems

, Authors: Sandeep Kumar, Kyle Anderson
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-8vg7n
 
Category: Physical Chemistry
,
Review
, Title:

Ultrafast Events in Electrocyclic Ring-Opening Reactions

, Authors: Yusong Liu, Rui Xu, David Sanchez, Todd Martinez, Thomas Wolf
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-jw2x3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Intervalence charge transfer in osmium(IV) tetra(ferrocenylaryl) complexes

, Authors: Luana Zagami, Thomas Saal, Cynthia Avedian, Michael Inkpen
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-wltzg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthetic reactions using a 3-D printed acid-catalyst

, Authors: Jacob Hood, Niechen Chen, Douglas Klumpp
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-vf00b
 
Category: Materials Science
,
Review
, Title:

Machine Learning in X-ray Scattering for Materials Discovery and Characterization

, Authors: Connor Davel, Nazanin Bassiri-Gharb, Juan-Pablo Correa-Baena
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-x8fx0
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching the concepts of Donnan potential and liquid-junction potential by evaluating homemade pH and ion-sensitive probes constructed using commercial ion-exchange membranes and reference electrodes

, Authors: William Gaieck, Anni Zhang, Ashley Sabatose, Madison Ngo, Eric Schwartz, William White, Simon Luo, Leanna Schulte, Yixian Wang, Shane Ardo
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-hxgnv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design and Optimization of Novel EGFR Inhibitors for NSCLC: A Computational Approach to Overcome Resistance Mechanisms

, Authors: Usama Fattouh, Ahmed G Soliman, Mahmoud Hekal, Lulu Alsheikh Hussein
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-hr04s
 
Category: Materials Science
,
Working Paper
, Title:

A Single Atom Cu/TiO2 Photocatalyst for Advanced Redox Processes: Reactive Oxygen Species Generation Mechanisms

, Authors: Naizhen Yu, Xu Zhang, Mita Dasog, Collins Nganou, Andrew Carrier, Dongchang Yang, Ken Oakes
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-24brt
 
Category: Materials Science
,
Working Paper
, Title:

Label-free evaluation of short oligonucleotide bound alginate hydrogels using circular dichroism spectroscopy

, Authors: Daisee Lubrin, Colin Elliott, Jean-Paul Desaulniers, Theresa Stotesbury
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-81n92
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks

, Authors: Han-Chung Chang, Ming-Hsuan Tsai, Yi-Pei Li
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-78w36
 
Category: Materials Science
,
Review
, Title:

A Review of Metal-Organic Frameworks and Polymers in Mixed Matrix Membranes for CO2 Capture

, Authors: Charlotte Skjold Qvist Christensen, Nicholas Hansen, Mahboubeh Motadayen, Nina Lock, Martin Lahn Henriksen, Jonathan Quinson
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-n2xj5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Topology optimization of porous electrodes for electrochemical flow reactors using the finite element method and triply periodic minimal surfaces

, Authors: Mojtaba Barzegari, Antoni Forner-Cuenca
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-t7dtf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ULaMDyn: Enhancing Excited-State Dynamics Analysis Through Streamlined Unsupervised Learning

, Authors: Max Pinheiro Jr., Matheus O. Bispo, Rafael S. Mattos, Mariana Telles do Casal, Bidhan Chandra Garain, Josene M. Toldo, Saikat Mukherjee, Mario Barbatti
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-32h0p
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Synthesis of Acenes by Mechanochemical Reductive Aromatization

, Authors: Zachary W. Schroeder, Madeline Lietz, Michael J. Ferguson, Rik R. Tykwinski
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-rplpq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Single-Carbon Insertion: Unlocking para-Insertion via Distonic Radical Cation Intermediates

, Authors: Tatsuya Morimoto, Yoshio Nishimoto, Taku Suzuki-Osborne, Su-Gi Chong, Kazuhiro Okamoto, Azusa Kikuchi, Daisuke Yokogawa, Mahito Atobe, Naoki Shida
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-s4gbh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Statistical Interaction Analyses on AgamOBP1 - DEET/Icaridin Complex

, Authors: Kazuki Akisawa, Yurina Sakuma, Akiko Tsukamoto, Hideo Doi, Koji Okuwaki, Yoshinori Hirano, Eiji Yamamoto, Kenji Yasuoka, Yuji Mochizuki
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-njm9t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See

, Authors: Almaz Khabibrakhmanov, Matteo Gori, Carolin Müller, Alexandre Tkatchenko
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-lf3nr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tandem Diels-Alder reaction overrules entropy: the gate to a thermally stable, yet thermally recyclable furan-based polymers

, Authors: Daria Zakharova, Rinat Aysin, Dmitry Khanin, Alexander Pavlov, Elena Platonova, Yulia Nelyubina, Alexander Polezhaev
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-9q65r
 
Category: Catalysis
,
Working Paper
, Title:

Palladium Catalyzed Distal gamma- and epsilon-Alkylation of Enones

, Authors: Pooja Sah, Manmohan Kapur
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-9w6v0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

How molar ratio between two anions affects physicochemical properties and biological activity of double salt ionic liquids (DSILs)?

, Authors: Tomasz Rzemieniecki, Damian Krystian Kaczmarek, Witold Stachowiak, Katarzyna Marcinkowska, Michał Niemczak
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-rq2ls
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

, Authors: Armen G. Beck, Jonathan Fine, Yu-hong Lam, Edward C. Sherer, Erik L. Regalado, Pankaj Aggarwal
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-f0g5q
 
Category: Materials Science
,
Working Paper
, Title:

Probing the stability of Ni2P nanoparticle electrocatalysts via operando benchtop X-ray absorption spectroscopy

, Authors: Ricardo Rivera-Maldonado, Anthony Gironda, Abraham Varughese, Ding-Yuan Kuo, Hao Nguyen, Dawson Dean-Hill, Jared Abramson, Gerald Seidler, Brandi Cossairt
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-j05h7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of a Second-Generation, In Vivo Chemical Probe for PIKfyve

, Authors: Sophia M. Min, Frances M. Bashore, Jeffery L. Smith, Tammy M. Havener, Stefanie Howell, Haoxi Li, Rafael M. Couñago, Konstantin I. Popov, Alison D. Axtman
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-39b71
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis and Applications of an Electrospray-Active N-Heterocyclic Carbene for Electrospray Ionization Mass Spectrometric Analysis of Organometallic Compounds

, Authors: Charles Killeen, Allen G. Oliver, J. Scott McIndoe
Version undefined posted 21 October 2024
Posted
Oct 21, 2024
10.26434/chemrxiv-2024-l2852
 
Category: Energy
,
Working Paper
, Title:

Migration Effects cause Linear Response in Cyclic Voltammetry of Metal Anode Electrodeposition/Dissolution without Supporting Electrolyte: Calculations and Experiments on a Model Case

, Authors: Yuko Yokoyama, Masahiro Yamamoto, Kenji Kano
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-dg7z2
 
Category: Nanoscience
,
Working Paper
, Title:

Efficient water evaporation using black-silicon

, Authors: Yoshiaki Nishijima, Hiroyoshi Nishijima, Makoto Ohashi, Tomas Katkus, Saulius Juodkazis
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-2wlgl
 
Category: Catalysis
,
Working Paper
, Title:

Influence of local chemical environment on the catalytic properties of Ir1/CeO2 single-atom catalysts in CO oxidation

, Authors: Carlo Federico Pauletti, Matteo Farnesi Camellone, Simone Piccinin
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-nv6nx
 
Category: Catalysis
,
Working Paper
, Title:

On-Demand Access to Palladium Oxidative Addition Complexes (OACs) from a Stable Organopalladate Salt

, Authors: Aidan Looby, Lalu Venigalla, Wenjun Hou, Mengyuan Xiao, Yongqing Yang, Hao Chen, Brad Carrow
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-rxkf4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Advancing Sustainable Ammonia Production via Solventless, Robust, and Thermally Conductive Absorbents

, Authors: Tejas Nivarty, William Straub, Chinomso Onuoha, Michael Manno, Jeffrey Schott, Mahdi Malmali, Alon McCormick
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-5nvjs
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Enantioselective Approach to (–)-Psiguadial A

, Authors: Liam O'Grady, Marcel Achtenhagen, Michael Wisthoff, Robert Lewis, Katarina Pfeifer, Weifeng Zheng, Maxwell Martin, Glenn Yap, William Chain
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-ghb91-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemical proteomics reveal human off-targets of fluoroquinolone induced mitochondrial toxicity

, Authors: Till Reinhardt, Nina C. Bach, Alex Rothemann, Adrian T. Jauch, Yassmine El Harraoui, Sigrid Müller-Deubert, Martin F. Köllen, Timo Risch, Lianne H.C. Jacobs, Rolf Müller, Franziska R. Traube, Denitsa Docheva, Stefan Zahler, Jan Riemer, Stephan A. Sieber
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-sgtgf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Deoxyfluoroalkylation-Aromatization Strategy to Access Fluoroalkyl Arenes

, Authors: Pankaj Bhattarai, Suvajit Koley, Krttika Goel, Ryan Altman
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-mk3dq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improved Annotation of Internal Fragments via Trapped-Ion Mobility Enhanced Top-Down Sequencing of Protein Ions

, Authors: Katherine Graham, Charles Lawlor, Rachitha Reddy, Supadach Prertprawnon, Olakunle Akinola, Vincent Grisolia, Keshari Kunwor, Nicholas Borotto
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-fldw5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Modulation of the Magnetic Anisotropy via Ligand Field in Sandwiched Erbium Complexes

, Authors: Sakshi Nain, Md. Ehesan Ali
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-1z6t2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regenerative Photocatalysis

, Authors: Cristian Rosso, Giorgia Barison, Federico Droghetti, Nicola Michelazzo, Andrea Sartorel, Giorgio Pelosi, Marco Bortolus, Paolo Costa, Mirco Natali, Luca Dell'Amico
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-dgxlp
 
Category: Polymer Science
,
Working Paper
, Title:

Effect of Cation-π Interactions on the Phase Behavior and Viscoelastic Properties of Polyelectrolyte Complexes

, Authors: Conner Chee, Aijie Han, Gileanna Ortiz, Lexi Knight, Jennifer Laaser
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-vxlph
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Formulation and evaluation of nanoemulsion-based nanocream using green ingredients exhibiting enhanced performance characteristics

, Authors: Daphne Nguyen, Manish Kumar
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-hg770
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

EEEV interferes with synaptic guidance and transmission via the SRCR/Ephrin RBD/Granulins/Sema and potassium channel-like systems

, Authors: wenzhong liu, hualan li
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-xlxgg
 
Category: Physical Chemistry
,
Working Paper
, Title:

The path to the triplet state in LOV domains

, Authors: Paulami Ghosh, Stephen O. Ajagbe, Samer Gozem
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-cd8ht
 
Category: Nanoscience
,
Working Paper
, Title:

Ultra-Dense, Highly Ordered and Thermally Stable Anthracene Monolayers on Ag(111) – The Impact of the Anchoring Group

, Authors: Monika Kruk, Daria Cegiełka, Mateusz Wróbel, Michael Zharnikov, Piotr Cyganik
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-nr6w1
 
Category: Polymer Science
,
Working Paper
, Title:

Crosslinked polyisoprene networks: linker architecture and elastomer properties

, Authors: Rohit Ghanta, George Papakonstantopoulos, Jan Domurath, Patrycja Polińska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-qrxg7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Interaction of Light with Gas-Liquid Interfaces: Influence on Photon Absorption in Continuous-Flow Photoreactors

, Authors: Jasper Schuurmans, Stefan Zondag, Arnab Chaudhuri, Miguel Claros, John Van der Schaaf, Timothy Noel
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-k0x94
 
Category: Energy
,
Working Paper
, Title:

Reducing electric vehicle range anxiety with machine learning models incorporating human behavior

, Authors: Souryadeep Mondal, Hemanth Neelgund Ramesh, Xiao Ma, Shuan Cheng, Tristan Angeles, Shijing Sun
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-ztnx9
 
Category: Polymer Science
,
Working Paper
, Title:

Acid-Cleavable Poly(Oxazoline) Surfactants

, Authors: Joseph Garcia, Ashley Vergara Mendez, Ellen Sletten
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-bjl82
 
Category: Catalysis
,
Working Paper
, Title:

Graphene-Based Single-Atom Catalysts for Electrochemical CO2 Reduction: Unraveling the Roles of Metals and Dopants in Tuning Activity

, Authors: Colin Gallagher, Manish Kothakonda, Qing Zhao
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-gm3h4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Nitro and nitritosilanes: Do they and can they exist?

, Authors: Houari Dahmani, Lara Harter, Louis-Philippe Poulin, Charles-Émile Fecteau, Paul A. Johnson, Guillaume Bélanger-Chabot
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-4gs2l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

, Authors: Richa Rashmi, Francesco Paesani
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-w67vm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemical probes to control a dissociative LuxR-type quorum sensing receptor in Gram-negative bacteria

, Authors: Irene Stoutland, Guadalupe Aguirre-Figueroa, Helen Blackwell
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-mmfn9-v2
 
Category: Catalysis
,
Review
, Title:

Visible Light-Driven Excited-State Copper-BINAP Catalysis for Accessing Diverse Chemical Reactions

, Authors: Upasana Mukherjee, Jagrut Shah, Ming-Yu Ngai
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-bjvwp-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Is BigSMILES the Friend of Polymer Machine Learning?

, Authors: Haoke Qiu, Zhao-Yan Sun
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-bxxhh-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning

, Authors: Morgan Thomas, Pierre G. Matricon, Robert J. Gillespie, Maja Napiórkowska, Hannah Neale, Jonathan S. Mason, Jason Brown, Charlotte Fieldhouse, Nigel A. Swain, Tian Geng, Noel M. O'Boyle, Francesca Deflorian, Andreas Bender, Chris de Graaf
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-wh7zw-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Mechanochemical Treatment of Waste Poly (Vinyl Chloride) for Alcohol Halogenation by Ball Milling and Triboelectric Material

, Authors: Du Chen, Shengming Li, Ziye Ren, Chenyu Wang, Jinxing Chen, zhao wang
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-sbh10
 
Category: Organic Chemistry
,
Working Paper
, Title:

Surfing the Limits of Cyanine Photocages One Step at a Time

, Authors: Hana Janeková, Sergey Fisher, Tomáš Šolomek, Peter Stacko
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-l5vns
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient Generation of Apo Sirt2 Crystals to Facilitate Investigation of Sirt2 Inhibitor Interactions

, Authors: Florian Friedrich, Matthias Schiedel, Sören Swyter, Lin Zhang, Wolfgang Sippl, Mike Schutkowski, Oliver Einsle, Manfred Jung
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-50bfz
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Quaternary biopesticides and disinfectants derived from quinine and amino acids – environmental prospects and risks

, Authors: Tomasz Rzemieniecki, Krzysztof Juś, Tomasz Klejdysz, Daniela Gwiazdowska
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-h5hbb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating the Diversity and Target Addressability of DNA-encoded Libraries using BM-Scaffold Analysis and Machine Learning

, Authors: Yaelle Fischer, Ruel Cedeno, Dhoha Triki, Bertrand Vivet, Philippe Schambel
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-9fm01
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Vibrationally Assisted Tunneling through the Bread of a Proton Sandwich - Connections to Dynamic Matching

, Authors: Yusef Ahmed, Gabe Gomes, Dean Tantillo
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-n8688
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Development of FT-IR and FT-NIR methods for analysis of moisture and sugars in Jaggery

, Authors: Anusree L, Raksha U, Nanishankar Harohally
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-wtbqh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of the novel synthetic opioid N-pyrrolidino isotonitazene at an Australian drug checking service.

, Authors: Blake Curtis, Douglas Lawes, David Caldicott, Malcolm D. McLeod
Version undefined posted 22 October 2024
Posted
Oct 22, 2024
10.26434/chemrxiv-2024-0mdvs
 
Category: Catalysis
,
Working Paper
, Title:

Surface Structure-Dependent Oxidation of 5-Hydroxymethylfurfural on Gold Single-Crystal Electrodes: Insights into Catalytic Activity and Selectivity

, Authors: Lorena Chico-Mesa, Antonio Rodes, Rosa M. Arán-Ais, Enrique Herrero
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-4hqpg
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

PepMNet: A Hybrid Deep Learning Model for Predicting Peptide Properties Using Hierarchical Graph Representations

, Authors: Daniel Garzon, Omid Akbari, Camille Bilodeau
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-qvhhd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of the First-in-Class FEM1B-Recruiting Histone Deacetylase Degraders

, Authors: Felix Feller, Irina Honin, Martina Miranda, Heiko Weber, Svenja Henze, Maria Hanl, Finn Kristian Hansen
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-85zmp
 
Category: Catalysis
,
Working Paper
, Title:

Cu-supported ZnO in Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage?

, Authors: Robert Lavroff, Edison Cummings, Kaustubh Sawant, Zisheng Zhang, Philippe Sautet, Anastassia Alexandrova
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-nbz3p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Knowledge Discovery from Porous Organic Cages Literature Using a Large Language Model

, Authors: Yaoyi Su, Siyuan Yang, Yuanhan Liu, Aiting Kai, Linjiang Chen, Ming Liu
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-jm0ph
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Advancing non-atom-centered basis methods for more accurate interaction energies: benchmarks and large-scale applications

, Authors: Balázs Lőrincz, Péter Nagy
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-w71ss
 
Category: Materials Chemistry
,
Working Paper
, Title:

Context-Dependent Heterotypic Assemblies of Inherently Disordered Peptides

, Authors: Yuchen Qiao, Ayisha Zia, Grace Wu, Zhiyu Liu, Jiaqi Guo, Matthew Chu, Hongjian He, Bing Xu, Fengbin Wang
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-k07br
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dearomative Alkylation of Heteroarenium Salts via Blue Light Enabled Homolytic C–C Bond Cleavage

, Authors: Agshin Garayev, Emma Drake, Evangelos Miliordos, Rashad Karimov
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-m33vx
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical control of heterolytic and homolytic hydrogenation pathways at a palladium surface

, Authors: Mia Stankovic, Bowen Ge, Jessica Sperryn, Curtis Berlinguette
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-6xs5f
 
Category: Energy
,
Working Paper
, Title:

Proton Donors Influence Nitrogen Adsorption in Lithium-Mediated Electrochemical Ammonia Synthesis

, Authors: Victor Azumah, Lance Kavalsky, Venkatasubramanian Viswanathan
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-vd8j0
 
Category: Catalysis
,
Working Paper
, Title:

Photoredox-Catalyzed Activation of C(sp3)–H Acids and Total Synthesis of Hyperolactone C

, Authors: Louis Barriault, Avery Morris, Tegan O'Brien
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-5txwg-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Water-induced Switching in Selectivity and Steric Control of Activity in Photochemical CO2 Reduction Catalyzed by RhCp*(bpy) Derivatives

, Authors: Dongseb Lee, Kosei Yamauchi, Ken Sakai
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-t3ltd-v4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Poly(hydrazino-phosphine diazide)s (PHPDs): Hybrid Organic-Inorganic Polymers via Polycondensation between PN Cages and Organic Diazides

, Authors: Maryam Abdollahi, Erin Welsh, Mohsen Shayan, Anthony Olivier, Noemie Wilson-Faubert, Ulrike Werner-Zwanziger, Ali Nazemi, Audrey Laventure, Saurabh Chitnis
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-3n721-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Distinguishing Potential Organic Biosignatures on Ocean Worlds from Abiotic Geochemical Products using Thermodynamic Calculations

, Authors: Jordyn Robare, Everett Shock
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-q8kqx-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A versatile entry to unnatural, disulfide-linked amino acids and peptides through the disulfuration of azlactones

, Authors: Masaki Iwata, Yuzuki Takami, Hayato Asanuma, Kenya Hosono, Hibiki Ohno, Naohiko Yoshikai, Kazuya Kanemoto
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-1vp1n-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Accelerating the Discovery of Abiotic Vesicles with AI-Guided Automated Experimentation

, Authors: Christelle Ekosso, Hao Liu, Avery Glagovich, Dustin Nguyen, Sarah Maurer, Joshua Schrier
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-h3rwq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Maximizing Driving Force in the Design of N-oxyl Hydrogen Atom Transfer Catalysts

, Authors: Cheng Yang, Luke Farmer, Olaya Bernardo, Sahil Arora, Subrata Ghosh, Stephen Maldonado, Derek Pratt, Corey Stephenson
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-ww74d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

, Authors: Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Sheikh, Michael Shirts, Matteo Salvalaglio
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-1lm95
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Thermally immobilized cellulose acetate butyrate on silica particles as stationary phase for high-performance liquid chromatography

, Authors: Isabela Ambroso, Aline Silva, Allyson Santos, Rosana Assunção, Anizio Faria
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-6v9hk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum Model

, Authors: Yoshio Nishimoto
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-05mq8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Irradiation of Bifunctional Masked Ketone Pro-Aromatics Unveils Autocatalytic EDA Complex-Driven Radical Generation

, Authors: Cheng-Lin Chan, Yong-Ting Tsao, Aira Shayne Paculba, Pei-Shan Lin, Zong-Nan Tsai, Risa Kunitake, Ming-Jia Chiu, Chun-Chi Yeh, Cheng-Chau Chiu, Hsuan-Hung Liao
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-l579r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic Absorption and Circular Dichroism Spectra of One-Dimensional Bay-Substituted Chiral PDIs: Effects of Intermolecular Interactions, Vibronic Coupling and Aggregate Size

, Authors: Yuchuan Xu, Yi Zhao, Wanzhen Liang
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-l31n8
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Glycosylation Mechanism Case Study: Unraveling the Mechanism of Stereospecific Self-promoted N -Glycosylations

, Authors: Natasha Videcrantz Faurschou, Stephan P. A. Sauer, Christian Marcus Pedersen
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-8ktc2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Naphthalene Diimide-Embedded Donor-Acceptor Carbon Nanohoops: Photophysical, Photoconductive and Charge Transport Properties

, Authors: Shengzhu Guo, Lin Liu, Linshan Liu, Yanqing Fan, Huiji Yang, Jing He, Ying Wang, Zhishan Bo, Xuebo Chen, Xinjun Xu, Hua Jiang
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-nkkmr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

FEP-SPell-ABFE: An Open-Source Automated Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery

, Authors: Pengfei Li, Tingting Pu, Ye Mei
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-tkvrh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computation, Synthesis and NMR Investigations of PROTAC Linker Conformation, Chamaleonicity and their Impacts on the Mode of Action

, Authors: Hao Lan, Oliver Hsia, Mark Nakasone, Andre Wijaya, Alessio Ciulli, Craig Butts, Varinder Aggarwal
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-5dbnb
 
Category: Polymer Science
,
Working Paper
, Title:

Controlled Chain-Growth Polymerization via Propargyl/Allenyl Palladium Intermediates

, Authors: Zheng-Lin Wang, Rong Zhu
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-5tsv7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Assessing the feasibility of using a data-driven corrosion rate model for optimizing dosages of corrosion inhibitors

, Authors: Chamanthi Denisha Jayaweera, Ingmar Nopens, Arne Verliefde, Maxime Van Haeverbeke, David Fernandes del Pozo, Thomas Diekow, Ivaylo Hitsov
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-65tgq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Separation and detection of charged unilamellar vesicles in vacuum by a frequency-scanned quadrupole mass sensor

, Authors: Anatolii Spesyvyi, Marek Cebecauer, Ján Žabka, Agnieszka Olżyńska, Michaela Malečková, Zuzana Johanovská, Miroslav Polášek, Ales Charvat, Bernd Abel
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-4mvs6
 
Category: Catalysis
,
Working Paper
, Title:

Exploring the Electronic and Steric Effects of Hemilabile (P^N) Ligands in Redox Gold Catalysis: Application to the Cross-Coupling of Aliphatic Amines with Aryl Iodides

, Authors: Urvashi -, Saurabh Rai, Gaurav Shukla, Nisha -, Nitin T. Patil
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-0rwwl
 
Category: Catalysis
,
Working Paper
, Title:

Efficient Electrochemical Conversion of Nitric Oxide to Ammonia Using a Porous Nickel Catalyst in a Membrane Electrode Assembly Electrolyzer

, Authors: Amrita Singh-Morgan, Kim Trösch, Anna Weinfurter, Michael Inniger, Yuan-Zi Xu, Victor Mougel
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-nzmn8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

S273 phosphorylation restricts PPARy structural dynamics - a multiscale modeling view on the mechanisms of obesity metabolism

, Authors: Marieli Mariano Gonçalves Dias, Cristina Gil Herrero, Ana Carolina Migliorini Figueira, Sebastian Thallmair
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-j57mx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA scission of non-His-containing ATCUN-like peptides

, Authors: Lena Mueller, Hanna Zhdanova, Ivan Unksov, Alexander Gräwe, Joshua Stahl, Viktor Stein, Daniel Tietze, Alesia Tietze
Version undefined posted 23 October 2024
Posted
Oct 23, 2024
10.26434/chemrxiv-2024-ds4gr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Prediction of Hydration energies of Adsorbates at Pt(111) and Liquid Water Interfaces using Machine Learning

, Authors: Jiexin Shi, Rachel Getman
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-k3bxl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural insight into Aurora A kinase based on molecular dynamics simulations

, Authors: Maaged Abdullah
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-zq624
 
Category: Catalysis
,
Working Paper
, Title:

Enhanced photocatalytic conversion of CO2 by H2O over Ag@Cr-cocatalyst-modified ZnTa2O6

, Authors: Kio Kawata, Shoji Iguchi, Shimpei Naniwa, Masamu Nishimoto, Kentaro Teramura
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-pn3xw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Structures of Late versus Early Transition Metal Imido Complexes from 15N NMR Signatures

, Authors: Yuya Kakiuchi, Christophe Copéret
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-ll474-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient Constitution of a Library of Rotenoid Analogs Active against Trypanosoma cruzi from a Digitalized Plant Extract Collection

, Authors: Arnaud Gaudry, Laurence Marcourt, Marcel Kaiser, Julien Flückiger, Bruno David, Antonio Grondin, Jean-Robert Ioset, Pascal Mäser, Emerson Ferreira Queiroz, Pierre-Marie Allard, Jean-Luc Wolfender
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-nfsqn-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Ultrafine particles and late-life cognitive function: Influence of stationary mobile monitoring design on health inferences

, Authors: Magali Blanco, Adam Szpiro, Paul Crane, Lianne Sheppard
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-np70t-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Harnessing Carbene Reactivity of [1.1.1]Propellane for [2,3]-Sigmatropic Rearrangement: Application and Mechanistic Studies

, Authors: Suparnak Midya, Aksar Ali, Durga Prasad Hari
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-2vbvs
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Differentiation of Repeat Phosphopeptide Isomers Through Metal Interactions in FAIMS

, Authors: Laxmi Sinduri Vuppala, Larry Campbell, Theresa Evans-Nguyen
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-3svw7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DART: Unlocking Coordination Chemistry Beyond the Cambridge Structural Database

, Authors: Cian Clarke, Timo Sommer, Felix Kleuker, Max García-Melchor
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-tljj9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accessing Azetidines via Magnesium-Mediated Nitrogen Atom Transfer from Iminoiodinane to Donor-Acceptor Cyclopropanes

, Authors: Ajay Bansode, Lifeng Yin, Ning Deng, Mahmoud Afrasi, Yiyi Zhu, Marvin Parasram
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-sgwcn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tailoring Chloride Solid Electrolytes for Reversible Redox

, Authors: Phillip Ridley, George Duong, Sarah Ko, Grayson Deysher, Jin An Sam Oh, Kent Griffith, Ying Shirley Meng
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-v3s5m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

, Authors: Jieyu Lu, Zhangde Song, Qiyuan Zhao, Yuanqi Du, Yirui Cao, Haojun Jia, Chenru Duan
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-z29m3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Ultrathin Catalytic Condensers with engineered Pt/HfO2 interfaces for charge modulation

, Authors: Mostapha Dakhchoune, Katelyn Groenhout, Rachita Rana, Yuriy Román-Leshkov
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-4fxh7
 
Category: Materials Science
,
Working Paper
, Title:

Decoupling First-Cycle Capacity Loss Mechanisms in Sulfide Solid-State Batteries

, Authors: Emma Kaeli, Zhelong Jiang, Xiaomian Yang, Emma Choy, Nicolas Liang, Edward Barks, Sunny Wang, Stephen Kang, William Chueh
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-7xklv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficacy and toxicity analysis of selective BET bromodomain inhibitors in models of inflammatory liver disease

, Authors: Luke Doskey, Cole Scholtz, Nora Vail, Shalil Khanal, Amani Lee, Sai Giridhar Sarma Kandanur, Zachariah Hoell, Amelia Huehls, Mohamed Issa, Enis Kostallari, Sheng Cao, Joel Reid, Harmeet Malhi, Vijay Shah, william pomerantz
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-lm1zq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rational Design of CDK12/13 and BRD4 Molecular Glue Degraders

, Authors: Zhe Zhuang, Woong Sub Byun, Zuzanna Kozicka, Katherine Donovan, Brendan Dwyer, Abby Thornhill, Hannah Jones, Zixuan Jiang, Xijun Zhu, Eric Fischer, Nicolas Thoma, Nathanael Gray
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-jc65t
 
Category: Catalysis
,
Working Paper
, Title:

Cu(I)-Catalyzed [3+3] Cycloaddition Reaction of Ethynyl Methylene Cyclic Carbamates and Azomethine Imines

, Authors: Shi-Wu Li, Xiaoting Xie, Xiang Ji
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-xlpv2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

, Authors: Paige Bowling, Dustin Broderick, John Herbert
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-7v7pv
 
Category: Physical Chemistry
,
Working Paper
, Title:

FULL-DIMENSIONAL POTENTIAL ENERGY SURFACE AND DYNAMICS OF THE OH + CH3SH GAS-PHASE REACTION

, Authors: Cipriano Rangel, Joaquin Espinosa-Garcia
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-9cw1g
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Effect of Regioisomerism on the TADF Properties of Organic Dyes

, Authors: Tim Silies, Silvia Tombolato, Debbie Stappers, Nikos Doltsinis, Constantin Daniliuc, Fabio Rizzo
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-481l3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning-Assisted Design of Metal–Organic Frameworks for Hydrogen Storage: A High-Throughput Screening and Experimental Approach

, Authors: Wan-Tae Kim, Weon-Gyu Lee, Hong-Eun An, Hiroyasu Furukawa, WooSeok Jeong, Sung-Chul Kim, Jeffrey Long, Sohee Jeong, Jung-Hoon Lee
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-b9kjg
 
Category: Physical Chemistry
,
Working Paper
, Title:

How to Correct Erroneous Symmetry-Breaking in Coarse-Grained Constant-pH Simulations

, Authors: David Beyer, Pablo M. Blanco, Jonas Landsgesell, Peter Kosovan, Christian Holm
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-d4dbh-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Sustainable Development in the Plastic Industry: A Promising Future or Just a Hoax? Past, Present, and Future Perspectives from a Global Viewpoint

, Authors: Harendra Kumar, Akihiro Yoshida
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-t9r77-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Non-Trivial Stimuli-Responsive Collective Behaviours Emerging from Microscopic Dynamic Complexity in Supramolecular Polymer Systems

, Authors: Martina Crippa, Claudio Perego, Giovanni M. Pavan
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-cc0bl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating Molecular Dynamics Simulations with Quantum Accuracy by Hierarchical Classification

, Authors: Philipp Dullinger, Joshua Futterer, Niklas Kappel, Wolfgang Wenzel
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-20q1v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Force-Activated Spin-Crossover in Fe2+ and Co2+ Transition Metal Mechanophores

, Authors: Xiao Huang, Ilia Kevlishvili, Stephen Craig, Heather Kulik
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-v5c6g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Innovative Optimization of LDI-MS Porous Silicon Substrates Using Thermometer ions

, Authors: Clara Whyte Ferreira, Bastien Cabrera-Tejera, Bernard Leyh, Romain Tuyaerts, Gilles Scheen, Yannick Coffinier, Edwin De Pauw, Gauthier Eppe
Version undefined posted 24 October 2024
Posted
Oct 24, 2024
10.26434/chemrxiv-2024-pg6bx
 
Category: Nanoscience
,
Working Paper
, Title:

Direct observation and control of non-classical crystallization pathways in binary colloidal systems

, Authors: Shihao Zang, Sanjib Paul, Cheuk W Leung, Michael S Chen, Theodore Hueckel, Glen M Hocky, Stefano Sacanna
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-rmhsr
 
Category: Polymer Science
,
Working Paper
, Title:

Thermo-reversible gelation of self-assembled conducting polymer colloids

, Authors: Vidhika S. Damani, Xinran Xie, Rachel E. Daso, Khushboo Suman, Masoud Ghasemi, Weiran Xie, Ruiheng Wu, Yuhang Wu, Calvin L. Chao, Julian E. Alberto, Casey M. Lorch, Ai-Nin Yang, Dan My Nguyen, Tulaja Shrestha, Kayla Otero, Chun-Yuan Lo, Darrin Pochan, Enrique D. Gomez, Jonathan Rivnay, Laure V. Kayser
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-g900w
 
Category: Inorganic Chemistry
,
Review
, Title:

Valence tautomerism, non-innocence, and emergent magnetic phenomena in lanthanide-organic tessellations

, Authors: Maja Dunstan, Kasper Steen Pedersen
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-lkpzf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

One Ligand, Four Cages: Diverse Outcomes in Pd3L4 Metal-Peptidic Cage Self-Assembly via Subtle Oligoproline Modifications

, Authors: Ben Barber, Ellen Jamieson, Leah White, Charlie McTernan
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-4n15c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Discovery of Staircase Chirality through the Design of Unnatural Amino Acid Derivatives

, Authors: Anis Ur Rahman, Yu Wang, Ting Xu, Kambham Devendra Reddy, Shengzhou Jin, Xianghua Yan, Qingkai Yuan, Daniel Unruh, Ruibin Liang, Guigen Li
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-hwpfc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding Anionic Hyperporphyrins: TDDFT Calculations on Peripherally Deprotonated Meso-tetrakis(4-hydroxyphenyl)porphyrin

, Authors: Jeanet Conradie, Carl Wamser, Abhik Ghosh
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-mj50k
 
Category: Catalysis
,
Working Paper
, Title:

Single-Handed Helical Polymer-Based Polycarboxylate with Achiral Triarylphosphine Pendants as Chiral Catalysts for Asymmetric Cross-Coupling Reactions in Pure Water

, Authors: Naoaki Kamiya, Takuma Kuroda, Yuuya Nagata, Takeshi Yamamoto, Michinori Suginome
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-mh3q5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct Correlation of the Crystalline Phases of La0.9Sr0.1Co1-yFeyO3-δ with the Partial Oxidation of Methane Via In Situ Neutron and Synchrotron Diffraction

, Authors: Dennis D. Nguyen, Mara J. Milhander, Elizabeth M. Hitch, Dmitri Leo M. Cordova, Jose L. Gonzalez Jimenez, Juana Mora, Daniel Sandoval, Maxx Q. Arguilla, Allyson M. Fry-Petit
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-lzq9j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A protocol for the investigation of the IVR problem: The isomerization of HONO as a case of study

, Authors: Leonardo José Duarte, Claudio M. Nunes, Rui Fausto, Ataualpa A. C. Braga
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-k505r-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Eight-Membered-Ring-Forming Chain-Growth Cyclopolymerization of 2,2'-Diisocyano-1,1'-binaphthalenes for the Synthesis of Helical Poly([1,4]diazocine-2,3-diyl)s

, Authors: Yukako Yoshinaga, Ryo Nishimaru, Michinori Suginome
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-k99r6-v2
 
Category: Catalysis
,
Working Paper
, Title:

Phosphorylated Sporopollenin as a Sustainable Catalyst for Selective 5-Hydroxymethylfurfural Formation in Water: Insights into Phosphate Functionalization, Kinetics, and Mechanism

, Authors: Raina Sharma, Tamilmani Selvaraj, Gowri Vijayendran, Jithin John Varghese, Govindasamy Jayamurugan
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-f58l0-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Self-assembly of a Triblock Copolymer in the Presence of a Rigid Conjugated Polyelectrolyte

, Authors: Karen Li, Kiran Vaddi, Soenke Seifert, Jitendra Mata, Lilo D Pozzo
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-s2w98
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Physics-based Machine Learning to Predict Hydration Free Energies for Small Molecules with a minimal number of descriptors: Interpretable and Accurate

, Authors: Ajeet Kumar Yadav, Marvin V. Prakash, Pradipta Bandyopadhyay
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-v8h0j
 
Category: Catalysis
,
Working Paper
, Title:

Non-Covalent Coupling of Carbon Nitrides and Dyes for Selective and Sensitive Electrochemiluminescent Detection of Local H+ in Oxygen Evolution Reaction

, Authors: Yu Wang, Sijia Zhou, Yongjun Zhen, Yongji Wang, Yuhua Hou, Kaiqing Wu, Chaofeng Huang, Songqin Liu, Yanfei Shen, Ran Chen, Yuanjian Zhang
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-l831h
 
Category: Energy
,
Review
, Title:

Integration of lithium-ion battery recycling into manufacturing through digitalization: A perspective

, Authors: Imelda Cardenas-Sierra, Utkarsh Vijay, Frederic Aguesse, Néstor Antuñano, Elixabete Ayerbe, Lukas Gold, Aleksandra Naumann, Laida Otaegui, Nadir Recham, Simon Stier, Sandro Süß, Lalitha Subramanian, Nicolas Vallin, Gabriela Ventura Silva, Nicolas Von Drachenfels, Dennis Weitze, Alejandro A. Franco
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-r549w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating the mechanism of formation of nitro-substituted nicotine analogue via the [3 + 2] Cycloaddition reaction of (E)-substituted nitroethene derivatives and (Z)- C-(3-pyridyl)-N-aryl-nitrones: A Density Functional Theory (DFT) study

, Authors: Oscar Adjei Boadi Appiah, Evans Adei, Richard Tia
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-k8102
 
Category: Catalysis
,
Working Paper
, Title:

1 min synthesis of phase-pure nanocrystalline high-entropy sulphides for efficient water electrolysis

, Authors: Judith Zander, Roland Marschall
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-n5r4n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Density functional theory investigation of Stability and Reactivity in Au-Cu nanoclusters of type AumCun (m+n=13)

, Authors: PRADEEP KUMAR PAL, U Deva Priyakumar
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-ntd50
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic Multiple Deuteration of Polyethylene Glycol Derivatives using Deuterium Oxide

, Authors: Riku Ogasahara, Miyu Mae, Keisuke Matsuura, Sota Yoshimura, Takayoshi Ishimoto, Taro Udagawa, Kazuo Harada, Hiroyoshi Fujioka, Mako Kamiya, Rio Asada, Hiromasa Uchiyama, Yuichi Tozuka, Shuji Akai, Yoshinari Sawama
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-s6gmv
 
Category: Polymer Science
,
Working Paper
, Title:

Rauhut–Currier Polyaddition: Self-Polymerization of Divalent Aryl Vinyl Ketones for Unsaturated Polyketones

, Authors: Masatoshi Ohyama, Rie Yasuda, Hirotsugu Kuratani, Shinsuke Miyauchi, Yasuhiro Kohsaka
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-nf2j2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

High time resolution ambient observations of gas-phase perfluoroalkyl carboxylic acids: Implications for atmospheric sources

, Authors: Cora Young, Shira Joudan, Ye Tao, Jeremy Wentzell, John Liggio
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-cd158
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Nucleophilic and Electrophilic Molybdenum Terminal Oxo Complexes By Coordination-Induced Bond Weakening of Hydroxo O-H Bonds.

, Authors: H. D. A. Chathumal Jayaweera, C. Christopher Almquist, Thayalan Rajeshkumar, Wen Zhou, Laurent Maron, Warren Piers
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-rs89k
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Synthesising Lead Oxide and Oxychloride Minerals from Spent Lead Acid Battery Waste using a Choline-Chloride based Deep Eutectic Solvent

, Authors: Enrico Manfredi-Haylock, Gwilherm Kerherve, David Payne
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-247jv
 
Category: Nanoscience
,
Working Paper
, Title:

Interoperable nanosafety data using semantic modeling and linked data knowledge graphs

, Authors: Ammar Ammar, Chris Evelo, Egon Willighagen
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-lg8l7
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of Calix[4]arenes with Axial and Inherent Chiralities via Palladium/Chiral Norbornene Cooperative Catalysis

, Authors: Yiming You, Hongwei Cheng, Xiao Huang, Peng Wang, Hengjiang Cong, Hong-Gang Cheng, Qianghui Zhou
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-d2zh7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Putting the “P” back in Delayed Fluorescence – Silylethynyl Substitution Generates Efficient Pyrene Annihilators for Red-to-Blue Photon Upconversion

, Authors: Jussi Isokuortti, Connor J. O'Dea, Seth R. Allen, Serhii Vasylevskyi, Zachariah A. Page, Sean T. Roberts
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-53gtc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structure and Stability of Copper Nanoclusters on Monolayer Tungsten Dichalcogenides

, Authors: Michael Sweetman, Cara-Lena Nies, Michael Nolan
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-2n2z5
 
Category: Catalysis
,
Working Paper
, Title:

Mechanical and Covalent Tailoring of Copper Catenanes for Selective Aqueous Nitrate-to-Ammonia Electrocatalysis

, Authors: Yulin Deng, Xiaoyong Mo, Samuel Kin-Man Lai, Shu-Chih Haw, Ho Yu Au-Yeung, Edmund Chun Ming Tse
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-xvj01
 
Category: Materials Science
,
Working Paper
, Title:

Anti-Electrophoretic Response Driven Bending-Tilting Deformation of Cationic Polyelectrolyte Brushes Drives Massively Non-Linear Electroosmotic Transport in Brush-Grafted Nanochannels

, Authors: Raashiq Ishraaq, Siddhartha Das
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-p9sw8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unveiling Non-Monotonic Deformation of Flexible MOFs during Gas Adsorption: From Contraction and Softening to Expansion and Hardening

, Authors: Shivam Parashar, Nicholas J. Corrente, Alexander V. Neimark
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-m5wkv-v2
 
Category: Energy
,
Working Paper
, Title:

Towards a Universal Design Principle for Low-Hysteresis High-Valent Redox in Battery Cathodes: Synergizing Cationic Ordered Vacancies with Tunable Metal-Ligand Hybridization

, Authors: Hugh Smith, Gi-Hyeok Lee, Bachu Sravan Kumar, Aubrey Penn, Victor Venturi, Yifan Gao, Ryan Davis, Kevin Stone, Adrian Hunt, Iradwikanari Waluyo, Eli Stavitski, Wanli Yang, Iwnetim Abate
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-0jv9z-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Solid-phase guanidyl-formation triggered peptide stapling and cyclization: A robust platform for improving multiple properties of bioactive peptides

, Authors: Nan Wang, Baobao Chen, Xiang Li, Hong-Gang Hu
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-gwdlq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Strong metal support interaction in Ru/V2O3 catalyst reduces reactant induced poisoning during succinic acid hydrogenation

, Authors: Yayati Naresh Palai, Eti Mahal, Biswarup Pathak, Atsushi Fukuoka, Abhijit Shrotri
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-r2tc4-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Molecular Simulation Methods of Evaporating Electrosprayed Droplets

, Authors: Styliani Consta, Han Nguyen
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-7cp1g-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Bright Red Molecular Marker for Super Resolution Imaging of DNA Nanostructures

, Authors: Iswar Chandra Mondal, Farhan Anjum, Abdul Salam, Snata Deka, Sayan Mandal, Anirban Karmakar, Chayan K. Nandi, Subrata Ghosh
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-0j46r
 
Category: Chemical Education
,
Working Paper
, Title:

Glassware Heroes: using a virtual reality game to teach glassware assembly reduces mistakes made by laboratory novices

, Authors: Ella Gale, Adam O'Sullivan, Oliver Matthews, Josh Dunn, Diana Uchaeva, Amy McCarthy-Torrens
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-66p8h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Large scale compartmental model-based study of preclinical pharmacokinetic data and its impact on compound triaging in drug discovery

, Authors: Peter Zhiping Zhang, Xiang Yu, Christopher Gibson, Jeanine Ballard, Dustin Smith, Facundo Esquivel Fagiani
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-6j8vr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Leukocyte depletion in dried blood spot cards enables enrichment of parasite DNA for improved sequencing

, Authors: Allison J. Tierney, Surendra K. Prajapati, Alec Leonetti, Abebe A. Fola, Sebastian Shine Kwapong, Keith R. Baillargeon, Ashleigh Roberds, V. Ann Stewart, Linda E. Amoah, Jeffrey A. Bailey, Kim C. Williamson, Charles R. Mace
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-5k71v
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Nitrate Radical Cannot Initiate Oxidation of Hg(0) to Hg(II) in the Laboratory or at Ground Level in the Atmosphere

, Authors: Darshi Hewa Tharika Edirappulige, Lan Cheng, Pedro Castro, Theodore Dibble
Version undefined posted 25 October 2024
Posted
Oct 25, 2024
10.26434/chemrxiv-2024-qwh3w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Effect of Chemical modification in Trigonal Gd(III) Molecular Qubits

, Authors: Steen Hansgaard Hansen, Christian Dirk Buch, Høgni Weihe, Stergios Piligkos
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-r7ld5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Probing the Intramolecular Folding of Nucleic Acids with Native Ion Mobility Mass Spectrometry: Strategies and Caveats

, Authors: Sanae Benabou, Anna de Juan, Valérie Gabelica
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-80r5m-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

, Authors: Samiran Sen, Henrique Musseli Cezar, Morten Ledum, Xinmeng Li, Michele Cascella
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-cm4xr-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Hybrid model development emulating linear polarization resistance method towards optimizing dosages of corrosion inhibitors

, Authors: Chamanthi Denisha Jayaweera, Ivaylo Hitsov, David Fernandes del Pozo, Elias De Ketelaere, Tom Depover, Sarah Müller, Thomas Diekow, Arne Verliefde, Ingmar Nopens
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-hfgls
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient and Flexible Approach for Local Distortion: Distortion Distribution Analysis enabled by Fragmentation

, Authors: Zeyin YAN, Yunteng(Sam) Liao, Xin Li, Lung Wa Chung
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-07rmf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tailoring core size, shell thickness, and aluminum doping of Au@AZO core@shell nanoparticles

, Authors: Quynh Nguyen, Michele Celebrano, Attilio Zilli, Andrea Baldi
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-hhkbl-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Analysis of battery-like and pseudocapacitive ion intercalation kinetics via distribution of relaxation times

, Authors: Yoga Trianzar Malik, Michael Braig, Patrice Simon, Roswitha Zeis, Simon Fleischmann
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-97w8l-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Integration of gold nanoparticles into BiVO4/WO3 photoanodes via electrochromic activation of WO3 for enhanced photoelectrochemical water splitting

, Authors: Ali Can Güler, Milan Masař, Michal Urbánek, Michal Machovský, Mohamed M. Elnagar, Radim Beranek, Ivo Kuřitka
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-n6bzp-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements Z=1-103

, Authors: Marcel Müller, Thomas Froitzheim, Andreas Hansen, Stefan Grimme
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-h76ms
 
Category: Materials Chemistry
,
Working Paper
, Title:

Connecting metal-organic framework synthesis to applications with a self-supervised multimodal model

, Authors: Sartaaj Takrim Khan, Seyed Mohamad Moosavi
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-mq9b4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Conjugated molecular wires on indium-tin oxide: investigation of the electron transfer mechanism and application in tin perovskite solar cells

, Authors: Fang Fang, Ang Li, Blaise Geoghegan, Yunfei Dang, Troy Bennett, Amanz Azaden, Francesco Vanin, Adam Sills, Nicholas Long, Saif Haque, Maxie Roessler
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-gqwk5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antibody–Bottlebrush Conjugates Unlock Diverse Payloads for Targeted Cancer Therapy

, Authors: Bin Liu, Hung Nguyen, Yivan Jiang, Aiden Wang, Valerie Lensch, Zehao Sun, Zane Boyer, Philip Raftopoulos, Yutong Dai, Piper MacNicol, Yuyan Wang, Nidhi Jyotsana, Wencong Wang, Sachin Bhagchandani, Sanjana Hemdev, Peyton Shieh, Samantha Kristufek, Magalie Boucher, Michael Downes, Ronald Evans, David MacMillan, Jeremiah Johnson
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-rpgkj
 
Category: Catalysis
,
Working Paper
, Title:

Role of Surface Oxygen in α-MoC Catalyst Stability and Activity Under Electrooxidation Conditions

, Authors: Ankit Kumar Gautam, Siying Yu, Haozhen He, Hong Yang, Alexander V. Mironenko
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-xwh17
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Label-Free Selection of Cancer Cells by Dielectrophoresis and Evaluation of Invasive Potential by Single-Cell Protease Secretion Assay

, Authors: Benjamin Schelske, Ethan Leung, Joseph Banovetz, Jared Anderson, Robbyn Anand
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-j88pm
 
Category: Energy
,
Review
, Title:

Inorganic Solid-State Electrolytes in Potassium Batteries: Advances, Challenges, and Future Prospects

, Authors: Titus Masese, Godwill Kanyolo
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-6j47c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Scale matters: simulation of nanoscopic dendrite initiation in the lithium solid electrolyte interphase using a machine learning potential

, Authors: Sherif Abdulkader Tawfik, Linh La, Tri Nguyen, Truyen Tran, Sunil Gupta, Svetha Venkatesh
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-86s6m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Twofold 6π-Electrocyclization as a Universal Route Toward Multi-heteroatom-doped Nanographenes Build on 1,4-Dihydropyrrolo[3,2-b]pyrrole Core

, Authors: Krzysztof Górski, Ljupcho Pejov, Kåre Jørgensen, Iryna Knysh, Denis Jacquemin, Daniel Gryko
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-tb2k0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods

, Authors: Vivin Vinod, Dongyu Lyu, Marcel Ruth, Ulrich Kleinekathöfer, Peter R. Schreiner, Peter Zaspel
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-9zz16
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantifying Cooperativity Through Binding Free Energies in Molecular Glue Degraders

, Authors: Balint Dudas, Christina Athanasiou, Juan Carlos Mobarec, Edina Rosta
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-920w5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rhombic tetraazapillararenes: endo-cavity hydrogen-bonding hosts recognizing polysubstituted cyanobenzenes

, Authors: Sem Bleus, Sergio Ribone, Renny Maria Losus, Liliana Dobrzańska, Luc Van Meervelt, Wim Dehaen
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-zbhss
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Dynamics Simulations of the Polariton Transport Process

, Authors: Benjamin Chng, Elious Mondal, Pengfei Huo
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-mjd75
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Gas-phase reactivity of protonated oxazolone: chemical dynamics simulations and graph theory-based analysis reveal the importance of ion-molecule complexes

, Authors: Ariel Francis Perez Mellor, Thomas Bürgi, Riccardo Spezia
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-0h789
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Sustainable Triacetic Acid Lactone Production from Sugarcane by Fermentation and Crystallization

, Authors: Sarang Bhagwat, Marco Dell'Anna, Yalin Li, Mingfeng Cao, Emma Brace, Sunil Bhagwat, George Huber, Huimin Zhao, Jeremy Guest
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-4sz8x-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Exploiting Molecular Ions for Screening Hydrophobic Contaminants in Sediments using Gas Chromatography-Atmospheric Pressure Chemical Ionization-Ion Mobility-Mass Spectrometry

, Authors: Xiaodi Shi, Håkon A. Langberg, Anna Sobek, Jonathan P. Benskin
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-ft9cl
 
Category: Catalysis
,
Working Paper
, Title:

Data-driven Workflow for the Development and Discovery of N-oxyl Hydrogen Atom Transfer Catalysts

, Authors: Cheng Yang, Thérèse Wild, Yulia Rakova, Stephen Maldonado, Matthew Sigman, Corey Stephenson
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-k7c6h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating Atoms

, Authors: Abdelazim M. A. Abdelgawwad, Antonio Francés-Monerris
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-f8wp4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reexamining the Enhanced Solubility of Sodium Laurate/Sodium Oleate Eutectic Mixtures

, Authors: Jing Hu, Svetoslav E. Anachkov, Teanoosh Moaddel, Joseph O. Carnali
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-ns2g4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

, Authors: Narjes Ansari, Chengwen Liu, Florent Hedin, Jérôme Hénin, Jay W. Ponder, Pengyu Ren, Jean-Philip Piquemal, Louis Lagardère, Krystel El Hage
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-s2lqq-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

, Authors: Stefan Ivanov
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-54m5x-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Simultaneous Live Mapping of pH and Hydrogen Peroxide Fluctuations in Autophagic Vesicles

, Authors: Smitaroopa Kahali, Ranojoy Baisya, Sayani Das, Ankona Datta
Version undefined posted 28 October 2024
Posted
Oct 28, 2024
10.26434/chemrxiv-2024-k62t5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Supramolecular Assembly of Hypervalent Iodine Macrocycles and Alkali Metals

, Authors: Krishna Pandey, Lucas Orton, Grayson Venus, Waseem Hussain, Toby Woods, Lichang Wang, Kyle Plunkett
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-1lj6h
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Computational Strategy for the Theoretical Investigation of the Reactions Between Atomic Oxygen and Aromatic Compounds

, Authors: Nadia Balucani, Marzio Rosi, Piergiorgio Casavecchia, Luca Mancini, Giacomo Pannacci, Gianmarco Vanuzzo
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-6flpc
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Sulfur Excision Reactions

, Authors: Jianhan Zhou, Richard Liu
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-5fdkt
 
Category: Materials Science
,
Working Paper
, Title:

Computational Insights into the Energetics of Single C2-C10 Aliphatic Moieties Adsorbed on Hydrogenated Silicon (111) Surface

, Authors: Francesco Buonocore, Sara Marchio, Simone Giusepponi, Massimo Celino
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-9bdxz
 
Category: Materials Chemistry
,
Working Paper
, Title:

From flexible crystals to piezoelectrics: The advent of a new class of flexible functional molecular materials

, Authors: Soyal Sabu, Srijan Mondal, Atiqur Rahman, Sajesh Thomas
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-1z98z
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Reliable, Colloidal Syntheses Method of the Chalcogenide Perovskite, BaZrS3, and Related ABS3 Nanomaterials (A = Sr, Ba; B = Ti, Zr, Hf): Towards Thin-Film Device Applications

, Authors: Daniel Hayes, Shubhanshu Agarwal, Kiruba Catherine Vincent, Izoduwa Aimiuwu, Apurva Pradhan, Madeleine Uible, Suzanne Bart, Rakesh Agrawal
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-zq14j
 
Category: Energy
,
Working Paper
, Title:

Absorbents For Ammonia Capture and Storage: Structure and Composition for Stability, Capacity, and Transport

, Authors: Chinomso Onuoha, William Straub, Tejas Nivarty, Mahdi Malmali, Paul Dauenhauer, Alon McCormick
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-l8p2v
 
Category: Catalysis
,
Working Paper
, Title:

Ligand Substitution, Catalyst Activation, and Oxidative Addition Studies of a Stable Dialkyl Palladium Precatalyst

, Authors: Ian C. Chagunda, Antonia Kropp, David C. Leitch, J. Scott McIndoe
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-nx480
 
Category: Catalysis
,
Working Paper
, Title:

Solid electrolyte interphase (SEI) triggered electrochemical hydrogenation of nitrobenzene with an undivided cell

, Authors: Shenghao Pan, Jianguo Liu
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-j4hcs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Neutral and Dicationic [5]helicene-embedded Cycloparaphenylene Nanohoops with Möbius Topology and Local/In-Plane Aromaticity

, Authors: Huiji Yang, Shengzhu Guo, Weijie Guo, Lin Liu, Xiaoyu Liu, Jing He, Yanqing Fan, Zhe Lian, Xiaonan Li, Shu Huang, Xuebo Chen, Ying Wang, Hua Jiang
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-vxf63-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-promoted azide-alkyne cycloaddition enhanced by the secondary interactions

, Authors: Riko Yoshikawa, Shohei Hamada, Jun-ichi Matsuo
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-jjg4n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile, Stereoselective Preparation and Pd-catalyzed Suzuki-Miyaura Cross-coupling of Alkenyl Sulfoximine

, Authors: Kosuke Yasui, Yuichiro Tomishima, Tomoya Miura, Ken Yamazaki, Koji Hirano
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-gjplf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Restoring Force Triangle: A Mnemonic Device for Polymer Mechanochemistry

, Authors: Yunyan Sun, Fangbai Xie, Jeff Moore
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-svvn0-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Elucidating the Proton Source for CO2 Electro-reduction on Cu(100) using Many-body Perturbation Theory

, Authors: Dongfang Cheng, Ziyang Wei, Philippe Sautet
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-l6k5g-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

New fluorogenic triacylglycerols as sensors for dynamic measurement of lipid oxidation

, Authors: Maria Handke, Frank Beierlein, Petra Imhof, Matthias Schiedel, Simon Hammann
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-shsjs-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rh-Catalyzed Enantioselective Hydrosilylation of Unactivated Alkenes

, Authors: Yichen Wu, Hao-Yang Qian, Jian-Ye Zou, Qing-Yan Wu, Xiao-Xue Nie, Long Zheng, Peng Wang
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-3tlq2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular distortions and the dynamics of spin crossover complexes

, Authors: Shuang Yuan, Nadeem Natt, Benjamin Powell
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-n7cs9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semi-Empirical Quantum Chemistry

, Authors: Paige Bowling, Dustin Broderick, John Herbert
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-lcgb6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Determination of the experimental minimal formula of metal-organic frameworks

, Authors: Jikson Pulparayil Mathew, Charlotte Simms, David E. Salazar Marcano, Evert Dhaene, Tatjana N. Parac-Vogt, Jonathan De Roo
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-lrh78
 
Category: Materials Chemistry
,
Working Paper
, Title:

IN-SITU GROWN FLEXIBLE SINGLE CRYSTALS OF CAFFEINE CO-CRYSTAL POSSESS DISPARATE THERMAL EXPANSION PROPERTIES THAN THE SOLVO-THERMAL GROWN MATERIAL

, Authors: Somnath Dey, Angelika von Berg, Theresa Lender, B. Viliam Hakala, Hend Shahed, Michael Ohl, Andrzej Grzechnik, Carsten Paulmann, Martin Tolkiehn, Lars Peters
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-3995t
 
Category: Organic Chemistry
,
Working Paper
, Title:

RULE-IT: AN ONLINE PLATFORM FOR REACTION NETWORK EXPLORATIONS FOR CHEMICAL EVOLUTION

, Authors: Bruno Cuevas-Zuviria, Tymofii Sokolskyi
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-nqwpb
 
Category: Catalysis
,
Working Paper
, Title:

Alkane Dehydrogenation and H/D Exchange by a Cationic Pincer-Ir(III) Hydride: A Novel Mechanism of C-H Addition and 𝛽-H Elimination Leads to Unprecedented Selectivity

, Authors: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-plh2j
 
Category: Catalysis
,
Review
, Title:

MoS2 as a Bifunctional Electrocatalyst for Water Splitting

, Authors: Tracy Asamoah, Albert Antwi, Esther Doku, Karim Asare, Martinson Nartey, Kwadwo Mensah-Darkwa
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-mhgmj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Assigning surface hole polaron configurations of titanium oxide materials to excited state optical absorptions

, Authors: Cassius Boyd, Shay McBride, Michael Paolino, Moritz Lang, Geoffroy Hautier, Tanja Cuk
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-66jf9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Monoclonal Antibody Bioprocess Engineering Advancements Using Conversational Artificial Intelligence

, Authors: Kevin Kawchak
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-3m7m1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of Basis Set Projection and Many-Body Expansion for Initial Guesses of Self-Consistent Field Calculations

, Authors: Fiona Yu, Christopher Seidl, Elise Palethorpe, Giuseppe Maria Junior Barca
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-vf94j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-catalysed stereoselective α-vinylation and arylation of peptide electrophiles

, Authors: Jie Hu, Shengjie Su, Haodong Zhang, Yan Gao, Xiaoping Yang, Yunrong Chen, Hegui Gong
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-cbkp5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Autonomous Discovery of Functional Random Heteropolymer Blends through Evolutionary Formulation Optimization

, Authors: Guangqi Wu, Tianyi Jin, Alfredo Alexander-Katz, Connor Coley
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-nh0xn
 
Category: Catalysis
,
Working Paper
, Title:

Bio-based graphene-encapsulated Co@CS catalyzed selective hydrogenation of nitrile to amines via flow synthesis

, Authors: Siyi Mi, Jianguo liu
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-5f7jc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structure of a DNA-Stabilised Ag16Cl2 Nanocluster in Solution

, Authors: Adam Sapnik, Giacomo Romolini, Cecilia Cerretani, Tom Vosch, Kirsten Jensen
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-rhrwx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photooxygenation reactions under flow conditions: An experimental and in-silico study

, Authors: Giada Moroni, Yi-Hsuan Tsai, Marco Ballarotto, Andrea Carotti, Jean-Christophe M. Monbaliu, Antimo Gioiello
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-qt1z4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Optimal power-law fluid flow in tree-like branching networks with self-similar and uniform roughness models

, Authors: J. V. Fontana, Ashish Garg
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-jj18c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cholesteryl-Tagged Fluorescent NAD+: A Membrane-Permeable Esterase-Sensitive Probe for ADP-ribosylation Studies

, Authors: Lea-Sophie Frings, Emma Lintfert, Robin Noel Kohler, Andreas Marx, Renata Kasprzyk
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-7s7p7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

PNGaseF-generated N-glycans adduct onto peptides in the gas phase

, Authors: Valentina Rangel-Angarita, Joann Chongsaritsinsuk, Keira Mahoney, Lea Kim, Ryan Chen, Akua Appah-Sampong, Isabella Tran, Alexandra Steigmeyer, Marie Hollenhorst, Stacy Malaker
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-568nn
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Redox Properties of Nickel Pincer Complexes Featuring an X-type Bismuth Ligand

, Authors: Kim Gates, Yuka Aoyama, Hang Cao, Gongfang Hu
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-sp5jg
 
Category: Catalysis
,
Working Paper
, Title:

Kinetic Resolution of Ferrocenyl Halides via Palladium/Chiral Norbornene Cooperative Catalysis

, Authors: Lan Zhou, Dan Ye, Huimin Li, Yabin Zhang, Qianghui Zhou, Hong-Gang Cheng
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-sp5gg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unraveling solvent and substituent effects in the photodynamics of light-dependent microtubule inhibitors for cancer phototherapy

, Authors: Amirhossein Bakhtiiari, Ruibin Liang
Version undefined posted 29 October 2024
Posted
Oct 29, 2024
10.26434/chemrxiv-2024-f48g2
 
Category: Nanoscience
,
Working Paper
, Title:

Controlled Introduction of sp3 quantum defects in Fluorescent Carbon Nanotubes by Mechanochemistry

, Authors: Miriam Sander, Justus Metternich, Pascal Dippner, Sebastian Kruss, Lars Borchardt
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-tcfnv
 
Category: Nanoscience
,
Working Paper
, Title:

Solvatochromic dyes increase the sensitivity of nanosensors

, Authors: Chen Ma, Tanuja Kistwal, Bjoern F. Hill, Krisztian Neutsch, Sebastian Kruss
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-hck8q
 
Category: Materials Chemistry
,
Working Paper
, Title:

An optimized sol-gel process for dyeing cotton fabrics with organic dyes

, Authors: Tarik AABOUB, Martinus H.V. WERTS
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-jz9tb
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Concentrating nitrogen waste with electrodialysis for fertilizer production

, Authors: Mohammed Tahmid, Hyuck Joo Choi, Sai Tarun Ganapavarapu, Joseph Scott, Marta Hatzell
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-p6rkv-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SubTuner: a Physics-Guided Computational Tool for Modifying Enzymatic Substrate Preference and Its Application to Anion Methyltransferases

, Authors: Qianzhen Shao, Asher C. Hollenbeak, Yaoyukun Jiang, Xinchun Ran, Brian O. Bachmann, Zhongyue J. Yang
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-zs8h9-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Multidimensional-constrained Suspect Screening of Hydrophobic Chemicals Using Gas Chromatography-Atmospheric Pressure Chemical Ionization-Ion Mobility-Mass Spectrometry

, Authors: Xiaodi Shi, Anna Sobek, Jonathan P. Benskin
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-hscrk-v2
 
Category: Catalysis
,
Working Paper
, Title:

Influence of hole transport and thermal reactions in photo-driven water oxidation kinetics on crystalline TiO2

, Authors: Pan Wang, Gabriel Benitez, Frances Houle
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-1xlvq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidation of the activity and pH stability limits of polyoxometalate-intercalated layered double hydroxide nanocomposites towards water oxidation catalysis

, Authors: Joaquín Soriano-López, Javier Quirós-Huerta, Álvaro Seijas-Da Silva, Ramón Torres-Cavanillas, Eduardo Andres-Garcia, Gonzalo Abellán, Eugenio Coronado
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-99gt2-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Direct Pd-Catalyzed γ-Lactonization of Aliphatic Carboxylic Acids

, Authors: Tianxiao Xu, Sourjya Mal, Manuel van Gemmeren
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-w1qd6-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Recent progress in modeling and simulation of biomolecular crowding and condensation inside cells

, Authors: Apoorva Mathur, Rikhia Ghosh, Ariane Nunes-Alves
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-4z37h-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermoresponsive redispersible polystyrene latexes

, Authors: Keerthika N, Jayalakshmi Arumugam, Ramkumar Santhanagopal
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2022-hl0p1-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Highly Efficient Ferulic Acid Decarboxylase from Capronia coronata: Characterization and Biocatalytic Applications

, Authors: Frederik Vig Benfeldt, Fang Wang, Nicoline Bredahl, Renjun Gao, Zheng Guo, Bekir Engin Eser
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-0npph-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photoemission Spectroscopy of Organic Molecules Using Plane-Wave/Pseudopoential Density Functional Theory: A Comprehensive Computational Protocol for Isolated Molecules, Molecular Aggregates and Periodic Systems

, Authors: Francesco Porcelli, Emanuela Colasante, Francesco Filippone, Giuseppe Mattioli
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-h0g2d-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atom-Based Machine Learning for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Chemical Stability

, Authors: Nicolai Ree, Jan M. Wollschläger, Andreas H. Göller, Jan H. Jensen
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-2p7ch
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

High-throughput and Automated Anion Transport Assays

, Authors: Kylie Yang, Lana Lee, Hiral Kotak, Evelyn Morton, Soo Mei Chee, Duy Nguyen, Alvaro Keskküla, Cally Haynes
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-kxf0x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photo-induced Vicinal Difunctionalization of Diaryliodonium Salts to Access Bis(tetraphenylphosphonium) Salts

, Authors: Yu Wang, Limin Wang, Jianwei Han
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-z0f6s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Insights into the Adsorption of Deposit Control Additives from Hydrocarbon Fuels

, Authors: Carlos Corral-Casas, Carlos Ayestarán-Latorre, Chiara Gattinoni, Mark Brewer, Jörn Karl, Daniele Dini, James P. Ewen
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-4tdgm
 
Category: Materials Science
,
Working Paper
, Title:

3D Printing of Strong and Room-temperature Reprocessable Silicone Vitrimers

, Authors: Stefano Menasce, Rafael Libanori, Fergal Brian Coulter, André R. Studart
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-jjxd1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Resonant Auger Decay in Benzene

, Authors: Nayanthara Karippara Jayadev, Thomas-C Jagau, Anna I. Krylov
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-3m084
 
Category: Materials Chemistry
,
Working Paper
, Title:

Decoupling Degradation at the Electrode Interfaces in Prussian White Full Cells

, Authors: Casimir Misiewicz, Alexandra E. Ulander, Tim Melin, Aram Hall, Erik J. Berg
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-smlz3
 
Category: Nanoscience
,
Working Paper
, Title:

DNA condensation-inspired assembly of DNA nanotubes into reversible superstructures: the value of valency

, Authors: Laura Bourdon, Xiang Zhen Xu, Mathieu Morel, Sergii Rudiuk, Ayako Yamada, Damien Baigl
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-3bggv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Compositional diversity of minimal coacervates in a nucleic acid-peptide world

, Authors: Karina Kinuyo Nakashima, Fatma Zohra Mihoubi, Kieran Russell, Fidan Rahmatova, Jagandeep Saraya, James Robinson, Maria Julia Maristany, Jan Huertas, Roger Rubio-Sánchez, Derek O'Flaherty, Rosana Collepardo-Guevara, Claudia Bonfio
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-l40ch
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of orthosteric inhibitors of MutSbeta ATPase function

, Authors: Gareth Brace, Karsten Tillack, Peter Johnson, Markus Ritzefeld, Sabine Schaertl, Elizabeth Frush, Becka Warfield, George Ballantyne, Jung-Hoon Lee, Gabriel Thieulin-Pardo, Stefan Steinbacher, Maren Thomsen, David Witte, Michael Finley, Brinda Prasad, Edith Monteagudo, Nikolay Plotnikov, Robert Pacifici, Michel Maillard, Hilary Wilkinson, Ravi Iyer, Celia Dominguez, Thomas Vogt, Dan Felsenfeld, Tasir Haque
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-74zr6
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Structure and Toxicity Characterization of Alkyl Hydroxylated Metabolites of 6PPD-Q

, Authors: Pranav Nair, Holly Barrett, Kaylin Tanoto, Linna Xie, Jianxian Sun, Diwen Yang, Han Yao, Datong Song, Hui Peng
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-s5rhc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Layers can be deceiving: A hopping model for small molecule diffusion in TATB crystal

, Authors: Jeremy Scher, Brandon Foley, Cody Cockreham, Maxwell Murialdo, Sylvie Aubry, Matthew Kroonblawd
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-26xgs
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Guidelines for evaluating the antioxidant activity of lignin via the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay

, Authors: Daryna Diment, Oliver Musl, Mikhail Balakshin, Davide RIGO
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-khsfs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Probing the effect of the disordered flank regions on amyloid fibril growth and proliferation

, Authors: Jacob Aunstrup Larsen, Juami van Gils, Soumik Ray, Marcel Dickmanns, Hossein Mohammad-Beigi, Masoumeh Zanganeh, Sanne Abeln, Alexander Kai Buell
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-tdcl5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational evaluation of the binding of activated ribonucleotides in nonenzymatic RNA template copying

, Authors: Barbara Katarzyna Lech, Boluwatife Ogunnaiya, Lizaveta Petrusevich, Rafał Szabla
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-46lf6
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

MnO2 decorated N-doped mesoporous carbon electrodes boost enhanced removal of Cu2+ and Pb2+ ions from wastewater via a hybrid capacitive deionization platform

, Authors: Jie Jin, Feihu Li
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-7j7cn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Noise Analysis and Data Refinement for Chemical Reactions from US Patents via Large Language Models

, Authors: Chaewon Lee, Shuan Chen, Kai Tzu-iunn Ong, Jinyoung Yeo, Yousung Jung
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-1zl02
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Harnessing the power of microfluidics in sustainable sonochemistry: case study of ultra-fast removal of methyl orange from wastewater.

, Authors: Quang Thang Trinh, Yuran Cheng, Haotian Cha, Kin Un Tai, Lingxi Ouyang, Prince Nana Amaniampong, Jun Zhang, Hongjie An, Zuojun Wei, Nam-Trung Nguyen
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-0dxz6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Towards Hypervalent Iodine Macrocycle based Supramolecular Cages

, Authors: Krishna Pandey, Ain Uddin, Kyle Plunkett
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-3mw8k
 
Category: Nanoscience
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Working Paper
, Title:

Polarization Induced Quantum Confinement of Negative Charge Carriers by Organic Nanoporous Frameworks

, Authors: Ritaj Tyagi, Vamsee Voora
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-khzdk
 
Category: Catalysis
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Working Paper
, Title:

Mechanistic Insights into Atom-Economical Bromoalkynylation of Ynamides: 1,3-Alkynyl Migration Explored through ¹³C Kinetic Isotope Effects, XPS, and DFT Analysis

, Authors: Tapas R. Pradhan, Gisela A. González-Montiel, Alina Dzhaparova, Eunseok Park, Paul Ha-Yeon Cheong, Jin Kyoon Park
Version undefined posted 30 October 2024
Posted
Oct 30, 2024
10.26434/chemrxiv-2024-vxw92
 
Category: Materials Chemistry
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Working Paper
, Title:

Thiophene-backbone Arcuate Graphene Nanoribbons: Shotgun Synthesis and Length-dependent Properties

, Authors: li yuanming, Ke-yin Ye, Ruiying Zhang, Xinyu Chen, Lingyun Zhu, Yanxia Huang, Zi’ang Zhai, Qiang wang, Lingding wang, Taosong wang, Wei-Zhen wang
Version undefined posted 31 October 2024
Posted
Oct 31, 2024
10.26434/chemrxiv-2024-c3654
 
Category: Materials Science
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Working Paper
, Title:

An extraordinary and universal matter state arises from ions and polar molecules in strict/quasi-1D structures, beyond solids, liquids, and gases

, Authors: Miao Zhongzheng
Version undefined posted 31 October 2024
Posted
Oct 31, 2024
10.26434/chemrxiv-2024-ghg5c
 
Category: Catalysis
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Working Paper
, Title:

Hydrodeoxygenation and hydrodenitrogenation of n-hexadecanamide with supported NiMo sulfide catalysts

, Authors: Joakim Kattelus, Jorge Velasco, Paavo Auvinen, Aitor Arandia, Emma Verkama, Kristoffer Meinander, Hua Jiang, Reetta Karinen, Riikka L. Puurunen
Version undefined posted 31 October 2024
Posted
Oct 31, 2024
10.26434/chemrxiv-2024-h12mm
 
Category: Materials Chemistry
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Working Paper
, Title:

PHASE RELATIONS BETWEEN THERMALLY INDUCED STRAIN–HYSTERESIS AND BENDING DEFORMATIONS IN ELASTIC CRYSTALS OF CAFFEINE COCRYSTAL SOLVATE

, Authors: Somnath Dey, Hans Gildenast, Shibabrata Nandi, B. Villiam Hakala, Hend Shahed, Andrzej Grzechnik, Sitaram Ramakrishnan, Sander van Smaalen, Carsten Paulmann, Martin Tolkiehn, Georg Roth, Lars Peters
Version undefined posted 31 October 2024
Posted
Oct 31, 2024
10.26434/chemrxiv-2024-k04rf
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Cobalt-assisted α-activation of ketones. Their arylation and keto-enol equilibrium confined into a macrocycle

, Authors: Kacper Szymanowski, Wiktoria Bara, Michał J. Białek
Version undefined posted 31 October 2024
Posted
Oct 31, 2024
10.26434/chemrxiv-2024-m48l7
 
Category: Materials Chemistry
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Working Paper
, Title:

Tetraperoxotitanates for High Capacity Direct Air Capture of Carbon Dioxide

, Authors: Karlie Bach, Eduard Garrido Ribo, Jacob Hirschi, Zhiwei Mao, Makenzie Nord, Lev Zakharov, Konstantinos Goulas, Tim Zuehlsdorff, May Nyman
Version undefined posted 31 October 2024
Posted
Oct 31, 2024
10.26434/chemrxiv-2024-xb06z-v2
 
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