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2024
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Category: Catalysis
,
Working Paper
, Title:

Rapid Synthesis of Phase-Engineered Tungsten Carbide Electrocatalysts via Flash Joule Heating for High-Current-Density Hydrogen Evolution

, Authors: Amirarsalan Mashhadian, Shiwen Wu, Yun Hao, Mahdi Mosadegh, Kyeongjae Cho, Majid Minary-Jolandan, Guoping Xiong
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-tl9wv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A proof-of-principle study for δ15N measurements of aqueous dissolved nitrate and nitrite with a modified LC-IRMS interface

, Authors: Tobias Hesse, Felix Niemann, Shaista Khaliq, Daniel Köster, Julian Enss, Christian Feld, Milen Nachev, Klaus Kerpen, Maik A. Jochmann, Torsten C. Schmidt
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-d7mx0
 
Category: Catalysis
,
Working Paper
, Title:

Correlating Optical and Structural Properties of CO on Transition Metal Surfaces

, Authors: Mai-Anh Ha, Dimitar Pashov, Mark van Schilfgaarde
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-0kn9q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dyeing to Know: Optimizing Solvents for Nile Red Fluorescence in Microplastics Analysis

, Authors: Derek Ho, Julie Masura
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-wbf7n-v2
 
Category: Catalysis
,
Review
, Title:

Identifying and Engineering Flavin Dependent Halogenases for Selective Biocatalysis

, Authors: Jared C. Lewis
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-k5r0p-v2
 
Category: Catalysis
,
Review
, Title:

Non-noble metal driven catalysis : An exploration of the materials and applications

, Authors: Magesh Ganesan, Jeremy Krogman, Tatyana Konovalova, Leilani Lotti Diaz, Chia-Wei Hsu
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2023-v30kj-v3
 
Category: Materials Science
,
Working Paper
, Title:

Exploiting thiolate/disulfide redox couples toward large-scale electrochemical carbon dioxide capture and release

, Authors: Xiaoxin Li, Chao Deng, Rong Chen, Xu Li, Furong Xie, Zinan Wu, Yu Xie, Song Wang, Guo-Ming Weng
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-2pjxx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

, Authors: Ajay Khanna, Sapana Shedge, Tim Zuehlsdorff, Christine Isborn
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-ljjb9-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

, Authors: Matheus Maximo-Canadas, Lucas Modesto-Costa, Itamar Borges Jr.
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-vlvqf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MolBar: A Molecular Identifier for Inorganic and Organic Molecules with Full Support of Stereoisomerism

, Authors: Nils van Staalduinen, Christoph Bannwarth
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-k40v5-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Bridging targeted (Zeno MRM-HR) and untargeted (SWATH) LC-MS in a single run for sensitive high-resolution exposomics.

, Authors: Vinicius Verri Hernandes, Benedikt Warth
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-s6sw6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?

, Authors: Shih-Cheng Li, Haoyang Wu, Angiras Menon, Kevin Spiekermann, Yi-Pei Li, William Green
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-7q438-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Ab Initio Molecular Dynamics Simulations of Atmospheric Molecular Clusters Boosted by Neural Networks

, Authors: Jakub Kubečka, Daniel Ayoubi, Zeyuan Tang, Yosef Knattrup, Morten Engsvang, Haide Wu, Jonas Elm
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-fj8s9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AB-stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries

, Authors: Ankita Narwal, Subhadeep Banerjee, Sandeep K. Reddy, Sharma S. R. K. C. Yamijala
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-50rgr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proximity-assisted screening of class A/B hybrid GPCRs

, Authors: Monika Gnatzy, Steffen Hartmann, Felix Hausch
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-fzd0s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Developing Chlorin/Arylaminoquinazoline Conjugates with Nanomolar Activity for Targeted Photodynamic Therapy: Design, Synthesis, SAR, and Biological Evaluation

, Authors: Lubov V. Krylova, Vasilii F. Otvagin, Galina P. Gribova, Natalia S. Kuzmina, Ekaterina A. Fedotova, Ivan V. Zelepukin, Alexander V. Nyuchev, Irina V. Balalaeva, Alexey Yu. Fedorov
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-qsdbb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Safe-and-Sustainable-by-Design Approach to Non-Toxic Bisphenol Polymers

, Authors: Cristiana Margarita, Paula Pierozan, Sathiyaraj Subramaniyan, Andrey Shatskiy, Darius Pakarinen, Annabelle Fritz, Emma Lundqvist, Victoria Chu, Hampus Hagelin, Ulf Norinder, Minna Hakkarainen, Oskar Karlsson, Helena Lundberg
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-j1mhc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multiconfigurational Surface Hopping: A Time-Dependent Variational Approach with Momentum-Jump Trajectories

, Authors: Guijie Li, Zhecun Shi, Lei Huang, linjun wang
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-k1nn4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Application of the Adiabatic Connection Random Phase Approximation to Electron-Nucleus Hyperfine Coupling Constants

, Authors: Florian Bruder, Florian Weigend, Yannick J. Franzke
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-21b1k-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Perspectives of Alkyl Introduction into Methylene-Containing Heterocycles

, Authors: Andriy Frolov, Dmytro Lebid, Eugeniy Ostapchuk, Tetiana Druzhenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-8cm80
 
Category: Organic Chemistry
,
Working Paper
, Title:

Arylthianthrenium salts for triplet energy transfer catalysis

, Authors: Yuan Cai, Triptesh Kumar Roy, Till J. B. Zähringer, Beatrice Lansbergen, Christoph Kerzig, Tobias Ritter
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-gq4gf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tetrafluoro(aryl)sulfanylated Bicyclopentane Crystals that Self-Destruct upon Cooling: An Organic "Cryosalient" Material

, Authors: Abbey N. Ragan, Yannick Kraemer, Subash K. Chaudhary, Onosai J. Fonoti, Gang-yu Liu, Nils Trapp, Kristie J. Koski, Cody Ross Pitts
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-752tc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanistic Insights into the Potentiodynamic Electrosynthesis of PEDOT Thin Films at a Polarisable Liquid|Liquid Interface

, Authors: Rob A. Lehane, Alonso Gamero-Quijano, José A. Manzanares, Micheál D. Scanlon
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-9trjb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

, Authors: Arihanth Srikar Tadanki, H. Surya Prakash Rao, U. Deva Priyakumar
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-nbdtj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Functional Aptamers in vitro Evolution for Protein-protein Interaction Blockage

, Authors: Tongxuan Wei, Qinguo Liu, Jun Li, Liqin Zhang
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-7h93h
 
Category: Catalysis
,
Working Paper
, Title:

Decarboxylative Cross-Coupling Enabled by Fe and Ni Metallaphotoredox Catalysis

, Authors: Reem Nsouli, Sneha Nayak, Venkadesh Balakrishnan, Jung-Ying Lin, Benjamin K Chi, Hannah G. Ford, Andrew Tran, Ilia A. Guzei, John Bacsa, Nicholas Armada, Fedor Zenov, Daniel J. Weix, Laura K.G. Ackerman-Biegasiewicz
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-dmfhw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Combining Fourier Transform Ion Mobility with Charge Detection Mass Spectrometry for the Analysis of Multimeric Protein Complexes

, Authors: Kyle Juetten, James Sanders, Michael Marty, Jennifer Brodbelt
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-cbqj1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An atomistic interpretation of the oxygen K-edge X-ray absorption spectra of layered Li-ion battery cathode materials

, Authors: Namrata Ramesh, Hrishit Banerjee, Jack E. N. Swallow, Erik Björklund, Ava Dean, Pravin Didwal, Michael Fraser, Conor M. E. Phelan, Lijin An, Jasper Singh, Jarrod Lewis, Weixin Song, Robert A. House, Andrew J. Morris, Robert S. Weatherup, Rebecca J. Nicholls
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-tmh4h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents

, Authors: Franz Waibl, Fabio Casagrande, Fabian Dey, Sereina Riniker
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-1zxff
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

NQO1-responsive Prodrug for in Cellulo Release of Cytochalasin B as Cancer Cell-targeted Migrastatic

, Authors: Mervic D. Kagho, Katharina Schmidt, Christopher Lambert, Lili Jia, Klemens Rottner, Marc Stadler, Theresia Stradal, Philipp Klahn
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-srxfv
 
Category: Polymer Science
,
Working Paper
, Title:

A simulation study of the water ordering effect of callose

, Authors: Robinson Cortes-Huerto, Nancy C. Forero-Martinez, Pietro Ballone
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-zn0hx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

First-principles study of structural, electronic, optical, and thermoelectric properties of BaTmSe2 (TM = Fe, Co, and Ni) for optoelectronic devices

, Authors: Sayada Ayesha Zia Bukhari, Khawar Ismail, Muhammad Anis Aslam, Adnan Ali Khan, Muhammad Sohail Abbas, Rashid Ahmad
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-zgq45
 
Category: Catalysis
,
Working Paper
, Title:

A Foundational Model for Reaction Networks on Metal Surfaces

, Authors: Santiago Morandi, Oliver Loveday, Tim Renningholtz, Sergio Pablo-García, Rodrigo A. Vargas-Hernández, Ranga Rohit Seemakurthi, Pol Sanz Berman, Rodrigo García-Muelas, Alán Aspuru-Guzik, Núria López
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-bfv3d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BuildAMol: A versatile Python toolkit for fragment-based molecular design

, Authors: Noah Kleinschmidt, Thomas Lemmin
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-q90s4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Recycling of Bulk Polyamide 6 by Dissolution- Precipitation in CaCl2-EtOH-H2O Mixtures

, Authors: Ruben Goldhahn, Ann-Joelle Minor, Liisa Rihko-Struckmann, Siew-Wan Ohl, Patricia Pfeiffer, Claus-Dieter Ohl, Kai Sundmacher
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-8z1pm
 
Category: Polymer Science
,
Working Paper
, Title:

Nonconventional Fluorescent Non-Isocyanate Polyurethane Foams for Multipurpose Sensing Applications

, Authors: Manas Mahapatra, Maxime Bourguignon, Bruno Grignard, Marylène Vandevenne, Moreno Galleni, Christophe Detrembleur
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-kbcr5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spectroelectrochemical studies of TDMQ20: a potential drug against Alzheimer’s Disease

, Authors: Magdalena Wiloch, Martin Perez-Estebanez, Natalia Baran, Aranzazu Heras, Martin Jönsson-Niedziółka, Alvaro Colina
Version undefined posted 01 July 2024
Posted
Jul 01, 2024
10.26434/chemrxiv-2024-6xnfk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Site-selective protein modification via peptide-directed proximity catalysis

, Authors: Laetitia Raynal, Joe Nabarro, Lisa Miller, Adam Dowle, Sophie Moul, Steven Johnson, Martin Fascione, Christopher Spicer
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-qskp0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structural Heterogeneity of the Humanised IgGk NIST Monoclonal Antibody Probed by Tandem-Trapped Ion Mobility Spectrometry and Mobility-Resolved Collision-induced Unfolding.

, Authors: Fanny C. Liu, Jusung Lee, Thais Pedrete, Erin M. Panczyk, Stuart Pengelley, Christian Bleiholder
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-7hj35-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Microscopic deprotection mechanisms and acid loss pathways of chemically amplified photoresists for deep/extreme ultraviolet photolithography

, Authors: Hong Du, Zilin Wang, Hanshen Xin, Jie Xue, Jianhua Zhang, Haoyuan Li
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-bj8mk-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Predicting Multiple Taste Sensations with a Multiobjective Machine Learning Method

, Authors: Lampros Androutsos, Lorenzo Pallante, Agorakis Bompotas, Filip Stojceski, Gianvito Grasso, Dario Piga, Giacomo di Benedetto, Christos Alexakos, Athanasios Kalogeras, Konstantinos Theofilatos, Marco Agostino Deriu, Seferina Mavroudi
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2023-k3rcq-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transforming Aryl-Tetrazines into Bioorthogonal Scissors for Systematic Cleavage of trans-Cyclooctenes

, Authors: Martin Wilkovitsch, Walter Kuba, Patrick Keppel, Barbara Sohr, Andreas Löffler, Stefan Kronister, Andres Fernandez del Castillo, Marion Goldeck, Rastislav Dzijak, Michal Rahm, Milan Vrabel, Dennis Svatunek, Jonathan Carlson, Hannes Mikula
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-gh8fz-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of fully synthetic FKBP12-mTOR molecular glues

, Authors: Robin C.E. Deutscher, Christian Meyners, Maximilian L. Repity, Wisely Oki Sugiarto, Jürgen Kolos, Edvaldo Maciel, Tim Heymann, Thomas M. Geiger, Stefan Knapp, Frederik Lermyte, Felix Hausch
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2023-4vb0m-v2
 
Category: Catalysis
,
Working Paper
, Title:

Indigo Formation as a Predictor of Substrate Promiscuity in Cytochrome P450 BM3 Libraries

, Authors: Donya Valikhani, Jonathan N. Besna, Olivier Rousseau, Claudèle Lemay-St-Denis, Guillaume Lamoureux, Joelle Pelletier
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-5tjrz
 
Category: Materials Chemistry
,
Working Paper
, Title:

The combination of a donor-acceptor thermally activated delayed fluorescence moiety (TADF) and a multiresonant (MR-TADF) emitting core results in outstanding electroluminescence performance

, Authors: Dongyang Chen, Hui Wang, Dianming Sun, Sen Wu, Kai Wang, Xiaohong Zhang, Eli Zysman-Colman
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-g4blr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab Initio Multiple Spawning nonadiabatic dynamics with different CASPT2 flavors: A fully open-source PySpawn/OpenMolcas interface

, Authors: Lea Ibele, Arshad Memhood, Benjamin G. Levine, Davide Avagliano
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-s8z45
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hybridized Local and Charge Transfer Modulated Triplet Decay Brightens Ultra-Long Circularly Polarized Afterglow and Chiral Diradical Activity

, Authors: Bo Yang, Suqiong Yan, Hui Ma, Shirong Ban, Yuan Zhang, Fanda Feng, Wei Huang
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-bvhxj-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rare Earth Mixed Sandwich Complexes with Tetraalkylphospholide and Cyclooctatetraenide Ligands

, Authors: Cameron Deakin, Daniel O'Neill, Ralph Adams, George Whitehead, Conrad Goodwin
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-j6gdf-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Computational Approach to Assessing the Effectiveness of Passive Control in Sheet, Cloud, and Supercavitation Regimes on the NACA4412 Cambered Hydrofoil

, Authors: Prabhakar Kumar, Nidhi Sharma, Sudip K. Pattanayek, Ashish Garg
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-dz9wr
 
Category: Materials Science
,
Working Paper
, Title:

Atomistics-consistent continuum models and pore-collapse-generated hotspot temperatures in energetic crystals I: beta-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (beta-HMX)

, Authors: Yen Thi Nguyen, Chukwudubem Okafor, Puhan Zhao, Oishik Sen, Catalin R. Picu, Tommy Sewell, H. S. Udaykumar
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-q8h1q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enhanced Electrochemical Oxygen Evolution Reaction Enabled by Ni Cavity-Arrayed Electrodes

, Authors: Daiki Ashizawa, Masaki Itatani, Tomohiro Fukushima, Kei Murakoshi
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-cb2sk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regiodivergent Functionalization of Protected and Unprotected Carbohydrates via an Adaptive Activating Strategy

, Authors: Shen Cao, Haobo Zhang, Mingshuo Chen, Niming Zhu, Beibei Zhan, Peng Xu, Xiaoping Chen, Biao Yu, Xiaheng Zhang
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-z5cw0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The amenability of different solvents to electrospray ionization mass spectrometry

, Authors: Charles Killeen, Antonia Kropp, Ian Chagunda, Emily Jackson, J. Scott McIndoe
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-9cqk6
 
Category: Polymer Science
,
Working Paper
, Title:

Multi-Objective Synthesis Optimization and Kinetics of a Sustainable Terpolymer

, Authors: Jin Da Tan, Andre KY Low, Shannon RY Thoi, Sze Yu Tan, Wenguang Zhao, Yee-Fun Lim, Qianxiao Li, Saif A Khan, Balamurugan Ramalingam, Kedar Hippalgaonkar
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-m1q43
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Facile Supramolecular Strategy to Switch Photodynamic Pathway and Augment ROS Production of Sensitizers for Enhanced Tumor Therapy

, Authors: Ruihua Guo, Han Sun, habtom gobeze, Kanyashree Jana, yingnan wu, Kirk Schanze, zhiliang li, fengling song
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-cl4pc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

N-Heterocyclic Silylene-Copper(I)-Aryl Complex: Multitasking Cu(I) Synthon

, Authors: Moushakhi Ghosh, Kumar Gaurav, Prakash Panwaria, Srinu Tothadi, SHABANA KHAN
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-7rpw5
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Chameleon AIEgen with Quintuple yet Controllable Thermal/Photo Switch for Advanced Information Encryption

, Authors: Xinyuan He, Baochuan Hu, Xin Wang, Xing Feng, Xinyuan Wang, Jianwei Sun, Jacky W. Y. Lam, Lianrui Hu, Ben Zhong Tang
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-vj663
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optical Imaging of Microfluidic Integrated Smart Hydrogels for Research and Sensing Applications

, Authors: Saeed Borooman, Simon Binder, Moritz Leber, Juan P. Botero, Jules J. Magda, Florian Solzbacher, Christopher F. Reiche, Lars B. Laurentius
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-91317
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Extension of anti-H1R allergy space candidates by computational co-evolution

, Authors: julio coll
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-qlg6v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Facile access to heterobimetallic MII/CuI complexes with a multichelate platform and their response towards CO2RR.

, Authors: Samantha L. Peralta-Arriaga, Carlos García Bellido, Miguel Angel Martín-Neri, Francisco José Fernández-de-Córdova, Marc Robert, Orestes Rivada Wheelaghan
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-4nscw
 
Category: Nanoscience
,
Working Paper
, Title:

Breaking the PFAS Chain: Piezocatalytic Decomposition of Forever Chemicals Using BaTiO3 Nanoparticles

, Authors: Andrea Veciana, Sarah Steiner, Qiao Tang, Vitaly Pustovalov, Joaquim Llacer, Jiang Wu, Xiangzhong Chen, Trust Manyiwa, Venecio J. Ultra, Beltzane Gracia-Cirera, Josep Puigmartí-Lluis, Carlos Franco, David J. Janssen, Laura Nyström, Samy Boulos, Salvador Pané
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-mtb6s
 
Category: Polymer Science
,
Working Paper
, Title:

Vinylene-Linking of Polycyclic Aromatic Hydrocarbons to π-Extended Two-Dimensional Covalent Organic Frameworks Photocatalyst

, Authors: Xu Chi, Zixing Zhang, Mengqi Li, Yang Jiao, Xiaomeng Li, Fancheng Meng, Bai Xue, Dongqing Wu, Fan Zhang
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-qqzp4-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automated Processing of Chromatograms: A comprehensive Python Package with GUI for Intelligent Peak Identification and Deconvolution in Chemical Reaction Analysis

, Authors: Julius Hillenbrand, Jan Oboril, Christian P. Haas, Maximilian Lübbesmeyer, Rachel Nicholls, Thorsten Gressling, Klavs F. Jensen, Giulio Volpin
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-nmnzp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unmasking the Reverse Catalytic Activity of ‘Ene’-Reductases for Asymmetric Carbonyl Desaturation

, Authors: Hui Wang, Bin Gao, Heli Cheng, Shixuan Cao, Xinyi Ma, Yinjuan Chen, Yuxuan Ye
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-1k5kc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of a novel transasparaginase activity of Bacillus Subtilis (bTG) for sequence-specific bioconjugation.

, Authors: Marie Flamme, Raphael Göhring, Denise Zamarbide, Corentin Bon, Alexandra Vissières, Anne Basler, Daniela Miranda, Rainer Kneuer, Greg Mann
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-3nz28
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exploring the Theoretical Landscape of the Hexalacunary Wells-Dawson Anion: A Comprehensive Study

, Authors: Daniel Malcolm, Laia Vilà-Nadal
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-2qfxx
 
Category: Catalysis
,
Working Paper
, Title:

Construction of P-stereogenic Centres via Palladium/Chiral Norbornene Cooperative Catalysis

, Authors: Jinxiang Ye, Yiming You, Dekang Xu, Shuang Deng, Lifang Qi, Chang Liu, Cheng-Cheng Liu, Hengjiang Cong, Peng Wang, Hong-Gang Cheng, Qianghui Zhou
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-vlqfq
 
Category: Nanoscience
,
Working Paper
, Title:

Streaming Electric Field, Electroviscous Effect, and Electrokinetic Liquid Flows in the Induced Pressure-Driven Transport of Active Liquids in Narrow Capillaries

, Authors: Siddhartha Das, Ghansham Chandel
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-tlz4g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Urea Ligand-Promoted Chainwalking Heteroannulation for the Synthesis of 6- and 7-membered Azaheterocycles

, Authors: Owen Monteferrante, Kaitlyn Houghtling, Aidan Kropiwnicki, Shauna Paradine
Version undefined posted 02 July 2024
Posted
Jul 02, 2024
10.26434/chemrxiv-2024-5dz98
 
Category: Energy
,
Working Paper
, Title:

THREE COMPOSITIONS OF HIGH-ENTROPY MELTS OF LITHIUM, SODIUM AND POTASSIUM FLUORIDES AND CHLORIDES AS PROMISING COOLANTS FOR MOLTEN SALT REACTORS

, Authors: Nikolay Tkachev
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-b6j96
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SPCal - An open source, easy-to-use processing platform for ICP-TOFMS based single event data

, Authors: Thomas Lockwood, Lukas Schlatt, David Clases
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-zfzpp
 
Category: Materials Science
,
Working Paper
, Title:

Rapid low-cost assembly of modular microvessel-on-a-chip with benchtop xurography

, Authors: Jonathan W. Song, Shashwat S. Agarwal, Marcos Cortes-Medina, Jacob C. Holter, Alex Avendano, Joseph W. Tinapple, Joseph M. Barlage, Miles M. Menyhert, Lotanna M. Onua
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-bvslm-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Synergistic Photoprotection: Enhanced Stability of Vulpinic Acid through Interaction with Exocellular Polysaccharides

, Authors: Tanzil Mahmud, Derek Moore, Ilya Dergachev, Henry Sun, Sergey Varganov, Matthew Tucker, Christopher Jeffrey
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-63zr5-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Thin Film Approach to Rapid, Quantitative Measurements of Mixed-Gas Adsorption Equilibrium in Nanoporous Materials

, Authors: Jessica Moreton, Rajamani Krishna, Jasper van Baten, Nicholas Fylstra, Michel Chen, Thomas Carr, Kamalani Fielder, Kristi Chan, George K. H. Shimizu, Steve Yamamoto
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-0mhg1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Synthesis of Cyclobutyl and Biscyclobutenyl Amines via Lewis Acid-Catalyzed Reaction of Bicyclo[1.1.0]butanes with Triazinanes

, Authors: Shiyong Peng, Yijun Duan, Feng Chen, Ye Guo, Yuncheng Liu, Ming Lang, Jinbao Peng, Jian Wang
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-8hvs7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Modulating the Coordination Properties of 4-Coordinate Copper(I) Using Catenane Ligands Composed of Differently Sized Macrocycles

, Authors: Yulin Deng, Zigang Lu, Samuel Kin-Man Lai, Xiaoyong Mo, Shan He, David Lee Phillips, Edmund Chun Ming Tse, Ho Yu Au-Yeung
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-tdjrk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Introducing chirality in porous organic cages through solid-state interactions

, Authors: Emma Wolpert, Kim Jelfs
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-fxxcw
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Syntheses of Aziridine-2-carboxylates via Reductive Kinetic Resolution of 2H-Azirines

, Authors: Yinuo Zheng, Antonio Rizzo, Pauline Chiu
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-7dxzq
 
Category: Chemical Education
,
Working Paper
, Title:

A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry

, Authors: Barry (Yangtao) Li, Tim Duong, Daniel Neuhauser, Anastassia N. Alexandrova, Justin R. Caram
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-4thlz-v2
 
Category: Energy
,
Working Paper
, Title:

Probabilistic Deconvolution of the Distribution of Relaxation Times from Multiple Electrochemical Impedance Spectra

, Authors: Adeleke Maradesa, Baptiste Py, Francesco Ciucci
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-22xd4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Modular Semi-Synthetic Approach to Generate T cell-Dependent Bispecific Constructs from Recombinant IgG1 Antibodies

, Authors: Irene Shajan, Lea Rochet, Shannon Tracey, Rania Benazza, Bianka Jackowska, Oscar Hernandez-Alba, Sarah Cianferani, Christopher Scott, Floris van Delft, Vijay Chudasama, Bauke Albada
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-5hv9x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ru(II)-Catalysed [1,4]-Sigmatropic Rearrangement and Intramolecular SNAr Reaction of Aryl and Heteroarylthioacetates using Quinoid Carbene

, Authors: Subarna Pan, Md Saimuddin Sk, Bortika Sanyal, Rajarshi Samanta
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-98h49
 
Category: Organic Chemistry
,
Review
, Title:

(Supra-)Molecular Capsules

, Authors: Cameron Cox, Jessica Hale, Paulina Molinska, James Lewis
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-l1lh4
 
Category: Energy
,
Review
, Title:

Online Acoustic Emission Sensing of Rechargeable Batteries: Technology, Status and Prospects

, Authors: Inti Espinoza Ramos, Amina Coric, Boyang Su, Qi Zhao, Lars Eriksson, Mattias Krysander, Annika Ahlberg Tidblad, Leiting Zhang
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-m4wtw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A novel G-Quadruplex structure within Apolipoprotein E promoter: a new promising target in cancer and dementia fight?

, Authors: Valentina Pirota, Angela Dello Stritto, Lisa Rita Magnaghi, Raffaela Biesuz, Filippo Doria, Mariella Mella, Mauro Freccero, Emmanuele Crespan
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-9rgf6
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Resonance Theory: Forecasting the Flow of Programmable Catalytic Loops

, Authors: Madeline Murphy, Kyle Noordhoek, Sallye Gathmann, Paul Dauenhauer, Christopher Bartel
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-n10m0
 
Category: Catalysis
,
Working Paper
, Title:

Promiscuity guided evolution of a decarboxylative aldolase for synthesis of chiral tertiary alcohols

, Authors: Meghan Campbell, Amanda Ohler, Matthew McGill, Andrew Buller
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-dmq5l
 
Category: Materials Science
,
Working Paper
, Title:

Label free Electrochemical Biosensor using Zinc Oxide-Reduced Graphene Oxide Nanocomposite for Uric Acid Detection

, Authors: Priyanka Dutta, Md Ramiz Raza
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-qng70
 
Category: Chemical Education
,
Working Paper
, Title:

Do we Know the Chemical Bond?

, Authors: Sebastian Kozuch
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-jq0dj
 
Category: Catalysis
,
Working Paper
, Title:

Salt-Free CatAnionic Vesicular Nanoreactor from Dithiocarbamate: Michael Addition of Nitroolefins in Aqueous Vesicle System

, Authors: Panassilp Authai, Witsanu Sombat, Voravee P. Hoven, Tirayut Vilaivan, Panuwat Padungros
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-8kgf0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

lwreg: A Lightweight System for Chemical Registration and Data Storage

, Authors: Gregory A. Landrum, Jessica Braun, Paul Katzberger, Marc T. Lehner, Sereina Riniker
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-zrfl9
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

A Short Overview of Benzalkonium Chloride in Pharmaceutical Sector: Safety, Environmental Impact and Alternatives

, Authors: Batool Wali, Niga Othman, Sara Rashid, Sima Hamid, Hayder Issa
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-zfj3p-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

LoGAN: Local generative adversarial network for novel structure prediction

, Authors: Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K. H. Madsen
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-vf9l1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Metal–Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations

, Authors: Fabiola Domínguez-Flores, Toni Kiljunen, Axel Groß, Sung Sakong, Marko M. Melander
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-8m998-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery and Application of a Lysine 5-Hydroxylase for Bioorthogonal Chemistry

, Authors: Elizabeth Stone, Andrew Whitten, Nicole Angelisanti, Elijah Kissman, Douglas Millar, Adriana Vargas-Figueroa, Michelle Chang
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-xj5bw
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Mechanistic Understanding of a Bifunctional Electrolyte Additive as a Solvation-Property Modifier and Polysulfide Mediator for Enhanced Performance in Lithium-Sulfur Battery

, Authors: Huidong Dai, Colin Gallagher, Seong-Min Bak, Luisa Gomes, Kevin Yang, Ruizhi Dong, Srinidi Badhrinathan, Qing Zhao, Yonghua Du, Gaind P. Pandey, Sanjeev Mukerjee
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-gdbgq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bidirectional Electron Transfer Strategies for Anti-Markovnikov Olefin Aminofunctionalization via Arylamine Radicals

, Authors: Pritam Roychowdhury, Samya Samanta, Lauren Brown, Saim Waheed, David Powers
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-v8pm4
 
Category: Catalysis
,
Working Paper
, Title:

Photochemical Asymmetric Palladium-Catalyzed Allylation Reaction: Expeditious Entry to Chiral 1,2-Amino Alcohols and 1,2-Diamines

, Authors: Hui Xie, Haohua Chen, Uttam Dutta, Yu Lan, Bernhard Breit
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-qhp1k
 
Category: Polymer Science
,
Working Paper
, Title:

Pathways to Biorenewable Circularity in Crosslinked Cycloolefin Resins

, Authors: Zhen Xu, Zi Wang, Maxwell Venetos, Sarah Klass, Pawan Khanal, Christopher Chan, Mutian Hua, Jay Keasling, Kristin Persson, Brett Helms
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-b9kv2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Nonenzymatic Formation of Biologically Common RNA Hairpins

, Authors: Long-Fei Wu, Junting Zhang, Robert Cornwell-Arquitt, David Hendrix, Aleksandar Radakovic, Jack Szostak
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-v4hsz
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-Performance Polyimide Covalent Organic Frameworks for Lithium-Ion Batteries: Exceptional Stability and Capacity Retention at High Current Densities

, Authors: Jiali Li, Jinkai Zhang, Yuxin Hou, Jinquan Suo, Jianchuan Liu, Hui Li, Shilun Qiu, Valentin Valtchev, Qianrong Fang, Xiaoming Liu
Version undefined posted 03 July 2024
Posted
Jul 03, 2024
10.26434/chemrxiv-2024-fsl3k
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An integrated framework for the detection and filtration of perfluoroalkyl substances from surface water in the Thames Basin

, Authors: Wenqi Zhao, Christopher Whitfeld
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-tx50z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Removal of Cationic and Anionic Dyes from Textile Waste Effluent using a Magnetic Nanocomposite made of Activated Carbon and Magnesium-Doped Bismuth Ferrite

, Authors: Sabrine Saad, Assia Hassen, Amel Ben Slimane
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-8plw8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fundamentally Intertwined: Anharmonic Intermolecular Interactions Dictate Both Thermal Expansion and Terahertz Lattice Dynamics in Molecular Crystals

, Authors: Navkiran Juneja, Josephine Hastings, William Stoll, William Brennessel, Salvatore Zarella, Parker Sornberger, Luca Catalano, Timothy Korter, Michael Ruggiero
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-kmjgl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stable Cationic Nanobelts Synthesized by Chemical Oxidation of Methylene-bridged [6]Cycloparaphenylene

, Authors: Nobushige Kai, Hideya Kono, Timo Stünkel, Daiki Imoto, Riccardo Zanasi, Guglielmo Monaco, Francesco Summa, Lawrence Scott, Akiko Yagi, Kenichiro Itami
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-jh80w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Overriding Cage Effect in Electron Donor-Acceptor Photoactivation of Diaryliodonium Reagents: Synthesis of Chalcogenides

, Authors: Prahallad Meher, Sushanta Kumar Parida, Sanat Kumar Mahapatra, Lisa Roy, Sandip Murarka
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-xfssk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Light-Harvesting FIT Probes for mRNA Detection in Live T Cells

, Authors: Amal Homer, Andrea Knoll, Uschi Gruber, Oliver Seitz
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-8qpw8
 
Category: Catalysis
,
Working Paper
, Title:

Evaluation of Hydrogen Evolution Activity by Bubbles Growth Rates as Descriptor

, Authors: Daiki Sato, Nobuaki Oyamada, Tomohiro Fukushima, Kei Murakoshi
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-rt5jl
 
Category: Chemical Education
,
Working Paper
, Title:

Climate Action can “Flip the Switch”: Resourcing Climate Empowerment in Chemistry Education

, Authors: Peter Mahaffy, Jadeyn Lunn, Alexa Adema, Aneilia Ayotte, Jared Faulkner, Sarah Greidanus, Ava Griffioen, Amanda Koot, Yuval Mimran, Ethan Nanninga, Dominic Pfeifer, Jonas Struyk, Martin Su, Nathaniel Tesfay, Grace Wagram
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-kbxm0-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tuning the Mechanical Properties of Molecular Perovskites by Controlling Framework Distortions via A-site Substitution

, Authors: Silva M. Kronawitter, Shinjoo Park, Sebastian A. Hallweger, Emily Myatt, Jem Pitcairn, Matthew J. Cliffe, Dominik Daisenberger, Markus Drees, Gregor Kieslich
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-s5z7k
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Detection of inverse stable isotopic labeling in untargeted metabolomic data

, Authors: Tashi Liebergesell, Ethan Murdock, Aaron Puri
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-g1ls6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correcting Implicit Solvation at Metal/Water Interfaces Through the Incorporation of Competitive Water Adsorption

, Authors: Kwanpyung Lee, J. R. Schmidt
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-dxd41-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

General Electron-Donor-Acceptor Complex Mediated Thioesterification Reaction via Site-Selective C-H Functionalization using Aryl Sulfonium Salts

, Authors: Roshan I. Patel, Barakha Saxena, Anuj Sharma
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-6dwpg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Identification of novel triazolylquinoxaline-based metal complexes supported by experimental and virtual screenings

, Authors: Laura Holzhauer, Vitalii Shekhovtsev, Cecilia Bruschi, Mathis Gunther, Olaf Fuhr, Patrick Hodapp, Claudia Bizzarri, Wolfgang Wenzel, Nicole Jung, Stefan Bräse
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-mn61n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Driven Synthesis of Alkenyl Thiocyanates: Novel Building Blocks for Diverse Sulfur-Containing Molecular Assembly

, Authors: Helena F. Piedra, Manuel Plaza
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-65k9z
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogen Oxidation and Evolution Reaction on Platinum in Alkaline Electrolyte: Fixed Reference vs. Overpotential and the Effect of H2 Concentration

, Authors: Adrian Heinritz, Tobias Binninger, Juan Herranz, Paramaconi Rodriguez, Thomas J. Schmidt
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-5lh66
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Unraveling Plant-Microbe Dynamics with Metabolomics: Pathogens, Symbionts, and Endophytes

, Authors: Katie Fan
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-k402t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GRAPH2MAT: UNIVERSAL GRAPH TO MATRIX CONVERSION FOR ELECTRON DENSITY PREDICTION

, Authors: Pol Febrer, Peter Jørgensen, Miguel Pruneda, Alberto Garcia, Pablo Ordejon, Arghya Bhowmik
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-j4g21
 
Category: Organic Chemistry
,
Working Paper
, Title:

Methylated Arene Products Establish Ground State Electron Transfer from KOtBu in the Reductive Activation of Aryl Halides

, Authors: Kenneth Clark, Alexander Stewart, Seb Tyerman, Krystian Kolodziejczak, Laura Evans, Craig M Robertson, Alan R Kennedy, Tell Tuttle, John Murphy
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-z1mm2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biocatalytic C–H Oxidation Meets Radical Cross-Coupling: Simplifying Complex Piperidine Synthesis

, Authors: Jiayan He, Kenta Yokoi, Breanna Wixted, Benxiang Zhang, Yu Kawamata, Hans Renata, phil baran
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-9ks60
 
Category: Catalysis
,
Working Paper
, Title:

Allylic C‒H Alkylation of Internal and Terminal Alkenes with Alkenes by Rare-Earth Catalysts

, Authors: Shunxi Dong, Shiyu Wang, Lichao Ning, Tao Mao, Yuqiao Zhou, Maoping Pu, Xiaoming Feng
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-k5mps
 
Category: Organic Chemistry
,
Review
, Title:

Emerging Trends in Multi-Objective Optimization of Organic Synthesis Leveraging High-throughput Tools and Machine Learning Methods

, Authors: Pablo Quijano Velasco, Kedar Hippalgaonkar, Balamurugan Ramalingam
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-vbgc6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Pellet dispensomixer and pellet distributor: Open hardware for nanocomposite space exploration via automated material compounding

, Authors: Miguel Hernández-del-Valle, Jorge Ilarraza-Zuazo, Enrique Dios-Lázaro, Javier Rubio, Joris Audoux, Maciej Haranczyk
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-8q740
 
Category: Physical Chemistry
,
Working Paper
, Title:

Transition-path times of molecular shuttles under mechanical equilibrium show symmetry

, Authors: Tomás Nicolás-García, Natalia Martín Sabanés, Rebeca Bocanegra, R. Dean Astumian, Emilio Perez, Borja Ibarra
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-w3twb
 
Category: Catalysis
,
Working Paper
, Title:

Water splitting at imine-linked covalent organic frameworks

, Authors: Felizitas Gottwald, Christopher Penschke, Peter Saalfrank
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-9tcs2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of Spectrophotometric Method for the Quantitative Determination of Betamethasone 17-Valerate in Creams

, Authors: Motiki Francis Beleme, Lebohang Moetseloa, Letuka Sello
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2024-tnstx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automatic orbital pair selection for multi-level local coupled-cluster based on orbital maps

, Authors: Lukas Lampe, Johannes Neugebauer
Version undefined posted 04 July 2024
Posted
Jul 04, 2024
10.26434/chemrxiv-2023-xqlv6-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Unveiling an Unexpected Branching Point in α-pinene Ozonolysis via Molecular Dynamics Guided Reaction Discovery

, Authors: Huan Yang, Umberto Raucci, Siddharth Iyer, Galib Hasan, Thomas Golin Almeida, Shawon Barua, Anni Savolainen, Juha Kangasluoma, Matti Rissanen, Hanna Vehkamaki, Theo Kurten
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-v2qhb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

, Authors: Gibu George, Anton Stasyuk, Miquel Solà i Puig
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-pk5vq-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Anionic Mesoionic Carbene and its Transformation to Metallo-Mesoionic Carbenes: Synthesis, Properties and Catalysis

, Authors: Richard Rudolf, Andrej Todorovski, Vera Lederer, Nicolas Neuman, Biprajit Sarkar
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-tvns0
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

LEVELS OF HEAVY METALS IN WATER AND FISHES FROM LANGTANG DAMS, LANGTANG NORTH, PLATEAU STATE, NIGERIA

, Authors: Daniel Agbaghare
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-mfvck
 
Category: Catalysis
,
Working Paper
, Title:

Tellurium Empowered Catalysis for Enantioselective Seleno-Michael Addition Reaction

, Authors: Saket Jain, Raviraj Ananda Thorat, Shinu Shaleela P P, Deeksha Chaurasia, SANGIT KUMAR
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-h40w6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A data and knowledge-driven integrated modeling approach to organ-specific Tuberculosis subtype discovery: A one health paradigm

, Authors: Ashok Aspatwar, Rajarshi Ray, Ratul Bhowmik, Sagar Singh Shyamal, Ajay Manaithiya, Fabrizio Carta, Claudiu Supuran, Seppo Parkkila
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-m2n0q
 
Category: Materials Science
,
Working Paper
, Title:

Multi-modal conditioning for metal-organic frameworks generation using 3D modeling techniques

, Authors: Junkil Park, Youhan Lee, Jihan Kim
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-w8fps-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Precision Chemistry and Activity-Based Proteomics for Posttranslational Control of Protein Function

, Authors: Elizabeth M. Ryan, Michael A. Norinskiy, Amy K. Bracken, Emma E. Lueders, Xueer Chen, Qin Fu, Elizabeth T. Anderson, Sheng Zhang, Mikail E. Abbasov
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-2qjsl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dual Emissive and Long-lived Copper(I) Mesoionic Carbene Luminophores

, Authors: Felix León, Changfeng Si, Chenfei Li, Adisak Thanetchaiyakup, Thomas Papineau, Denis Jacquemin, Han Sen Soo, Eli Zysman-Colman
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-n6mzr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Boosting Synergistic Effects Between PtGe Nanoalloys and 2D Materials for PEMFC Applications

, Authors: Andoni Ugartemendia, Ramón M. Bergua, Jose M. Mercero, Elisa Jimenez-Izal
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-r21dm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic Insights into Cyclodipeptide Formation by Cyclodipeptide Synthases: A Preliminary Exploration on Pathways and Catalytic Residues

, Authors: Akshita Goel, Indu Negi, Ankur Ganesh Pandey, John Trant, Purshotam Sharma
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-79nfb
 
Category: Energy
,
Working Paper
, Title:

Analyzing the efficacy of different machine learning models for property prediction of solid polymer electrolytes

, Authors: Urvashi Arora, Maninderjeet Singh, Siddharaj Dabade, Alamgir Karim
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-0t7mw
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Pharmacokinetics-Pharmacodynamics (PK-PD) Modeling: A translational path to brain-targeted drug delivery

, Authors: Ashok Aspatwar, Ratul Bhowmik, Ranajit Nath, Bhabani Sankar Satapathy, Puja Saha, Rajesh Ghosh, Seppo Parkkila
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-wvkr6
 
Category: Materials Science
,
Working Paper
, Title:

High Entropy Boride-SiC Composite: Synthesis, Characterization and Thermo-oxidative behaviour

, Authors: Rahul Mitra, Subhra Sourav Jana, Venkateswaran Thiruvenkatam, Chanchal Ghosh, Tanmoy Maiti, Krishanu Biswas
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-pggps
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemoenzymatic Skeletal Editing: P450-Controlled Site-Selective Ring Expansion of Natural Product Scaffolds at Aliphatic C—H Sites

, Authors: Rudi Fasan, John Bennett, Andrew Bortz
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-9shgl
 
Category: Nanoscience
,
Working Paper
, Title:

Integrating Metal Phenolic Networks-Mediated Separation and Machine Learning-Aided SERS for High-Precision Quantification and Classification of Nanoplastics

, Authors: Haoxin Ye, Shiyu Jiang, Yan Yan, Bin Zhao, Edward Grant, David Kitts, Rickey Yada, Anubhav Pratap-Singh, Alberto Baldelli, Tianxi Yang
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-kn4zj
 
Category: Catalysis
,
Working Paper
, Title:

How Ir-Rh Alloys Improve Electrochemical Ammonia Oxidation Activity Studied by Density Functional Theory

, Authors: Brendan Laframboise, Shayne Johnston, Leanne Chen
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-p9ntc
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Identifying the Botanical Origin of Alcohol Using 2H SNIF NMR: A Case Study of “Polish Vodka” PGI

, Authors: Grzegorz Ciepielowski, Jakub Krassowski, Łukasz Albrecht, Barbara Pacholczyk-Sienicka
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-jc9vb
 
Category: Materials Science
,
Working Paper
, Title:

Mobile Intrinsic Point Defects for Conductive Neutral Domain Walls in LiNbO3

, Authors: Kristoffer Eggestad, Benjamin A. D. Williamson, Dennis Meier, Sverre M. Selbach
Version undefined posted 05 July 2024
Posted
Jul 05, 2024
10.26434/chemrxiv-2024-hn8ld
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unravelling the Structure and Dynamics of Ac-PHF6-NH2 Tau Segment Oligomers

, Authors: Iuliia Stroganova, Zenon Toprakcioglu, Hannah Willenberg, Tuomas Knowles, Anouk Rijs
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-hzclg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient and expedited access to polyunsaturated fatty acids and biofunctional analogs by full solid-phase synthesis

, Authors: Yutaro Saito, Mayuko Akita, Azusa Saika, Yusuke Sano, Masashi Hotta, Jumpei Morimoto, Akiharu Uwamizu, Junken Aoki, Takahiro Nagatake, Jun Kunisawa, Shinsuke Sando
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-p2tcc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MolNetInvert: A Tool for Creating Metadata Based Molecular Networks and Their Applications in Large Microbial Datasets

, Authors: Johan V. Christiansen, Scott A. Jarmusch, Manca Vertot, Aaron J.C. Andersen
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-q4dpr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

LIBX-A401: A Novel Selective Inhibitor of Acyl-CoA Synthetase Long Chain Family Member 4 (ACSL4) and Its Binding Mode

, Authors: Darius Mazhari Dorooee, Severine Ravez, Didier Vertommen, Nicolas Renault, Nicolas Papadopoulos, Romain Marteau, Emeline Charnelle, Karine Porte, Alexandre Gobert, Nathalie Hennuyer, Gaetan Herinckx, Bart Staels, Patricia Melnyk, Stefan Constantinescu, Raphael Frederick, Jamal El Bakali
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-pd863
 
Category: Physical Chemistry
,
Working Paper
, Title:

FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses

, Authors: Hirotomo Moriwaki, Yusuke Kawashima, Chiduru Watanabe, Kikuko Kamisaka, Yoshio Okiyama, Kaori Fukuzawa, Teruki Honma
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-2xk5n-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The Sooting Behavior of Lactones as Sustainable Fuels

, Authors: Zhanhong Xiang, Mehmet Acikel, Collin Hansen, Ga-Un Jeong, Seonah Kim, Charles McEnally, Raúl Pérez-Soto, Lisa Pfefferle, David Wang, Vivian Whoriskey, Yuan Xuan
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-lnc5x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Electrophilic Amination of ArylZinc Pivalates mediated by N-based Hypervalent Iodine(III) Reagents

, Authors: Ana Cláudia Negrão, Beatriz Dedeiras, José Cunha, Daniel F. Carvalho, Fábio Santos, Clara S. B. Gomes, Jaime A. S. Coelho, Pedro M. P. Góis, Paul Knochel, Maria Marques
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-xsd24-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Assessing Correlations Between Phonon Features and Cation Migration Barriers in Multivalent Solid Electrolytes

, Authors: Samuel Greene, Donald Siegel
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-dr91f-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Adapting a trapped ion mobility spectrometry-Q-TOF mass spectrometer for native mass spectrometry

, Authors: Yu-Fu Lin, Benjamin Jones, Mark Ridgeway, Erin Panczyk, Arpad Somogyi, Desmond Kaplan, Karen Kirby, Stefan Sarafianos, Ila Marathe, Sangho Yun, Arthur Laganowsky, Melvin Park, Vicki Wysocki
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-xmjml-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioresponsive pseudoGlucosinolates (psGSLs) release Isothiocyanates (ITCs) in the Presence of Nitroreductases

, Authors: Claire C. Jimidar, Charity S. G. Ganskow, Mervic D. Kagho, Aishi Chakrabarti, Lorenz Wiese, Michael Zollo, Ulrike Beutling, Leona C. Cesar, Julia Morud, Mark Brönstrup, Stephan A. Sieber, Stephan M. Hacker, Philipp Klahn
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-f8x8z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Application of Deconvolution in Path Integral Simulations

, Authors: Ádám Madarász, Gergely Laczkó
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-x36vm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Correlated Anion-Disorder in Heteroanionic Cubic TiOF2

, Authors: Christophe Legein, Benjamin J Morgan, Alexander G Squires, Monique Body, Wei Li, Mario Burbano, Mathieu Salanne, Thibault Charpentier, Olaf J Borkiewicz, Damien Dambournet
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-8dfgq-v2
 
Category: Materials Science
,
Working Paper
, Title:

Effects of Ligand Chemistry on Ion Transport in Two-Dimensional Hybrid Organic-Inorganic Perovskites

, Authors: Grace Wei, Alan Kaplan, Hang Zhang, Yueh-Lin Loo, Michael Webb
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-g3q0w-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

, Authors: Montgomery Gray, John Herbert
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-9cvcx-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

, Authors: Hanwen Zhang, Veronika Juraskova, Fernanda Duarte
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2023-ktscq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

On the Formation of a Cathode Electrolyte Interphase on High Voltage Li-ion Cathodes

, Authors: Casimir Misiewicz, Kristina Edström, Erik J. Berg
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-qkcv4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

, Authors: Sonata Kvedaravičiūtė, Andrej Antalík, Olivier Adjoua, Thomas Plé, Louis Lagardère, Ursula Rothlisberger, Jean-Philip Piquemal, Jógvan Magnus Haugaard Olsen
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-6sp7h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improvements in fast mass microscopy for large-area samples

, Authors: Edith Sandström, Pascal Huysmans, Frans Giskes, Paul Laeven, Sebastiaan Van Nuffel, Ron M. A. Heeren, Ian G. M. Anthony
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-wdlw5
 
Category: Analytical Chemistry
,
Review
, Title:

THERMOMETER IONS, INTERNAL ENERGIES, AND AMBIENT IONIZATION IN-SOURCE FRAGMENTATION

, Authors: Emilie Bertrand, Valérie Gabelica
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-89xtz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning the Electronic Properties of Azophosphines as Ligands and their Application in Base-Free Transfer Hydrogenation Catalysis

, Authors: Emma Jordan, Ethan Calder, Bethan Greene, Holly Adcock, Louise Male, Paul Davies, Andrew Jupp
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-wnw1k
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

SYNTHESIS, CHARACTRIZATION AND ANTIBACTERIAL ACTIVITY OF SCHIFF BASES DERIVED FROM PHENYL HYDRAZINE DERIVATIVES AND THEIR Cu (II) and Zn (II) COMPLEXES

, Authors: Henok Abebe, Tesfaye Lamma, Adelew Filkale, Dagne Kure
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-d4cjt
 
Category: Physical Chemistry
,
Review
, Title:

Exact solutions of reversible dimerization and trimerization kinetics

, Authors: Alejandro Perez Paz
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-pt550
 
Category: Materials Chemistry
,
Working Paper
, Title:

Atomic-Precision Non-van der Waals 2D Structures: Superconductivity in π-d Conjugated Coordination Polymers

, Authors: Zhichao Pan, Xing Huang, Yunlong Fan, Shaoze Wang, Yiyu Liu, Xuzhong Cong, Tingsong Zhang, Shichao Qi, Ying Xing, Yu-Qing Zheng, Jian Li, Xiaoming Zhang, Wei Xu, Lei Sun, Jian Wang, Jin-Hu Dou
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-296c0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Explicit solution of the reversible isomerization followed by zeroth-order kinetics

, Authors: Alejandro Perez Paz
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-6kdjr
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A method to measure total gaseous fluorine

, Authors: RenXi Ye, Teles Furlani, Andrew Folkerson, Scott Mabury, Trevor VandenBoer, Cora Young
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-gq507
 
Category: Nanoscience
,
Working Paper
, Title:

Colloidal dispersions of cobalt ferrite nanoparticles in EMIM TFSI, propylenecarbonate and their mixtures

, Authors: Ana Alice Guerra, Guilherme Gomide, Sameh Ibrahim, Pierre Burckel, Priscilla Coppola, Jérôme Depeyrot, Régine Perzynski, Véronique Peyre, Snezana Papovic, Milan Vranes, Emmanuelle DUBOIS, Alex Fabiano Campos
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-q6bmt
 
Category: Catalysis
,
Working Paper
, Title:

Organophotoredox Pd-Catalyzed C–H Arylation at Room Temperature using Diaryliodonium Salts

, Authors: Christopher Bennett, Nicholas McDonald, Erik Romero
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-hzzd5
 
Category: Polymer Science
,
Working Paper
, Title:

Bench-scale Microfluidic Manufacturing of Cross-linked Polyester Microparticles

, Authors: Jack Bufton, Darcy Burns, Jeffrey Watchorn, Seoyeon Lee, Christine Allen
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-w86rz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of Weak Intermolecular Interactions on the Ionization of Benzene Derivatives Dimers

, Authors: Jesús Lucia-Tamudo, Rubén López-Sánchez, Sergio Díaz-Tendero, Juan J. Nogueira
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-6mx5c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computational Studies on the Mechanism of the Diastereoselective Addition of Grignard Reagents to N-(tert-butylsulfinyl)imines

, Authors: David Guijarro
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-rz7bc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multi-edge X-ray Absorption Spectroscopic Evidence for Sulphur-based Redox in [4Fe-4S] Molecular Clusters

, Authors: Robert Szilagyi
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-q3v7b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

O2 Activation and Enzymatic C-H Bond Activation Mediated by a Dimanganese Cofactor

, Authors: Chang Liu, Guodong Rao, Jessica Nguyen, R. David Britt, Jonathan Rittle
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-d303s
 
Category: Materials Chemistry
,
Working Paper
, Title:

Clustering of the Membrane Protein by Molecular Self-assembly Downregulates Signaling Pathway for Cancer Cell Inhibition

, Authors: Ying Li, Liangbo Hu, Jing Wang, huaimin wang
Version undefined posted 08 July 2024
Posted
Jul 08, 2024
10.26434/chemrxiv-2024-2442r
 
Category: Catalysis
,
Working Paper
, Title:

Hypervalent Chalcogenonium H-Bonding Organocatalysis for the Direct Stereoselective Synthesis of Deoxyglycosides

, Authors: Jennifer Johns, Mukul Mahanti, M. Carmen Galan
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-26z3t
 
Category: Materials Science
,
Working Paper
, Title:

Differential Absorption of Circularly Polarized Light by a Centrosymmetric Inorganic Crystal

, Authors: Katherine Parrish, Andrew Salij, Kendall Kamp, Iqbal Utama, Evan Smith, Mark Hersam, Kenneth Poeppelmeier, Randall Goldsmith, Roel Tempelaar
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-hj1fl
 
Category: Catalysis
,
Working Paper
, Title:

Sustainable, precious metal-free C-N cross coupling through photocatalysis

, Authors: Mohammad Hassam, Samuel Mamidipalli, Akhila Ailaveni, Pankaj Kumar Singh, Shambabu Joseph Maddirala
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-7bbmh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model

, Authors: Eduarda Sangiogo Gil, Andrea Giustini, Davide Accomasso, Giovanni Granucci
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-b5532
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Distortion/Interaction Analysis via Machine Learning

, Authors: Samuel Espley, Samuel Allsop, David Buttar, Simone Tomasi, Matthew Grayson
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-rpk9q
 
Category: Catalysis
,
Review
, Title:

Hierarchical Modeling of the Local Reaction Environment in Electrocatalysis

, Authors: Xinwei Zhu, Jun Huang, Michael Eikerling
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-t37bp-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Probing Decoherence in Molecular 4f Qubits

, Authors: Steen H. Hansen, Christian D. Buch, Jonatan B. Petersen, Michelle Rix, Marc Ubach Cervera, Asger Strandfelt, Richard E. P. Winpenny, Eric J. L. McInnes, Stergios Piligkos
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-r3fkq-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

TiO2 Surface Hybridisation with Ag and CuO for Solar-Assisted Environmental Remediation and Sustainable Energy Applications

, Authors: Dana Dvoranová, Kamila Koci, Luc Lajaunie, Miroslava Edelmannova, Maria Paula Seabra, Vlasta Brezová, Raul Arenal, Joao Antonio Labrincha, David Maria Tobaldi
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-v0tjs-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

, Authors: Paul Merrithew
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2021-htz42-v4
 
Category: Catalysis
,
Working Paper
, Title:

Leveraging Asymmetric Catalysis Data for Mechanistic Interrogation of Nickel-Photoredox THF Arylation

, Authors: Brennan McManus, Lang Hung, Olivia Taylor, Paul Nguyen, Alfredo Cedeno, Kyle Arriola, Robert Bradley, Paul Saucedo, Robert Hannan, Yvette Luna, Phillip Farias, Ana Bahamonde
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-p2pxr-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Molecular Interactions Underlying Dissolution Trends in Cannabidiol-Polymer Amorphous Solid Dispersions

, Authors: Baris Ugur, Nicholas Caggiano, Stephanie Monson, Alexander Bechtold, Yejoon Seo, Robert Prud'homme, Rodney Priestley, Michael Webb
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-r89vp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

, Authors: Samuel K. R. Homberg, Malte L. Modlich, Janosch Menke, Garrett M. Morris, Benjamin Risse, Oliver Koch
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2023-1hxxc-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

High-Spin State of a Ferrocene Electron Donor Revealed by Optical and X-ray Transient Absorption Spectroscopy

, Authors: John Burke, Dae Young Bae, Rachel Wallick, Conner Dykstra, Thomas Rossi, Laura Smith, Clare Leahy, Richard Schaller, Liviu Mirica, Josh Vura-Weis, Renske van der Veen
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-8mxvd-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Picosecond MLCT Deactivation in Co(ppy)3 via Jahn‐Teller Distortion

, Authors: Justin Malme, Jenelle Weaver, Gregory Girolami, Josh Vura-Weis
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-hlvjr-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Light-Triggered Rolling and Unrolling of Molecular Crystal Microsheets

, Authors: Pranay Ghate, Cody Perry, Veronica Carta, Ibraheem A. Bushnak, Yahya Almuallem, Gregory Beran, Rabih O. Al-Kaysi, Christopher J. Bardeen
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-46h23
 
Category: Physical Chemistry
,
Working Paper
, Title:

Intermolecular Proton Transfer Enabled Reactive CO2 Capture by the Malononitrile Anion

, Authors: Bo Li, Yuqing Fu, Zhenzhen Yang, Sheng Dai, De-en Jiang
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-002t5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Trifluoroacetic Acid Mediated Additive-free Late-Stage Native Pep-tide Cyclization to Form Disulfide Mimetics via Thioketalization with Ketones

, Authors: Yisa XIAO, Haiyan ZHOU, Han Liu, Xuechen Li
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-920x2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Methylammonium Tetrafluoroborate Additive for Spontaneous Heterointerface Modulation in a Narrow-Bandgap FAPbI3 Photoabsorber for Perovskite Solar Cells

, Authors: Daisuke Kubota, Ryuzi Katoh, Hiroyuki Kanda, Hiroyuki Yaguchi, Takurou N. Murakami, Naoyuki Nishimura
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-j1s1c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Consolidating LC×LC-HRMS/MS Technique for the Non-targeted Analysis of Poly- And Perfluorinated Substances: a Trial on Aqueous-Film Forming Foams.

, Authors: Lapo Renai, Massimo Del Bubba, Andrea F. G. Gargano, Saer Samanipour
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-96463
 
Category: Catalysis
,
Working Paper
, Title:

A novel versatile platform as efficient deoxydehydration (DODH) catalysts: Keggin polyoxometalates

, Authors: Alixandre Magerat, Sophie Hermans, Eric Gaigneaux
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-23d4q
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing Physics-inspired Machine Learning to Design Nanocluster Catalysts for Dehydrogenating Liquid Organic Hydrogen Carriers

, Authors: Chuhong Lin, Bryan Lee, Uzma Anjum, Asmee Prabhu, Rong Xu, Tej Choksi
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-bj36p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adapting Language Models for Retrosynthesis Prediction

, Authors: Phuong Nguyen-Van, Long Nguyen Thanh, Ha Hoang Manh, Ha Anh Pham Thi, Thanh Le Nguyen, Viet Anh Nguyen
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-3d5f7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solution Thermodynamics of L-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations

, Authors: Fabienne Bachtiger, Aliff Rahimee, Lunna Li, Matteo Salvalaglio
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-v335b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A DyIII2 Dimer in a Radical Straitjacket: The Importance of Dipolar Interactions in Dysprosium Single Molecule Magnets

, Authors: Anthony Blue Carter, Jonas Braun, Tilmann Bodenstein, Rouven Felix Pfleger, Michael Schulze, Thomas Kriese, Sebastian F. M. Habermann, Dan Liu, Abdullah A. Al-Kahtani, Eufemio Moreno-Pineda, Christopher E. Anson, Wolfgang Wernsdorfer, Liviu F. Chibotaru, Karin Fink, Annie Powell
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-6516j
 
Category: Polymer Science
,
Working Paper
, Title:

Non-equilibrium Spatiotemporal Patterns of Charge-transfer Supramolecular Assembly

, Authors: Surbhi Sharma, Mohit Kumar, Jessica Erlenbusch, Ankit Sakhuja, Subi J. George, Shikha Dhiman
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-r3l1b
 
Category: Nanoscience
,
Working Paper
, Title:

“Fruity” Dye-based Fluorescent Nanoparticles (dFONs): A Fully Organic Counterpart of Alloy and Core-Shell Metallic Nanoparticles. Tuning Topology to Maximize Nano-interfacial Promoted Fluorescence Enhancement

, Authors: Eleonore Kurek, Morgane Rosendale, Jean-Baptiste Verlhac, Sébastien Marais, Jonathan Daniel, Mireille Blanchard-Desce
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-42f7k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective oxidative coupling of methyl trans-ferulate by Trametes versicolor

, Authors: Eliane Silva, Herbert Dias, Anderson Oliveira, Antônio Crotti
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-ld2jz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GPU-Accelerated On-the-fly Nonadiabatic Semiclassical Dynamics

, Authors: Christopher Myers, Ken Miyazaki, Thomas Trepl, Christine Isborn, Nandini Ananth
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-mxnh2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Thermal denaturation of fresh frozen tissue enhances mass spectrometry detection of peptides

, Authors: Angela R.S. Kruse, Audra M. Judd, Danielle B. Gutierrez, Jamie L. Allen, Martin Dufresne, Melissa A. Farrow, Alvin C. Powers, Jeremy L. Norris, Richard M. Caprioli, Jeffrey M. Spraggins
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-gtnxf
 
Category: Organic Chemistry
,
Working Paper
, Title:

A domino reaction strategy for facile and modular construction of synthetically challenging functionalized ortho-fluoroanilines

, Authors: Benedikt W. Grau, Sascha Kohlbauer, Yungyeong Gu, Friedrich Hahn, Josephine Lösing, Christina Wangen, Maximilian Stangier, Lutz Ackermann, Manfred Marschall, Svetlana B. Tsogoeva
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-27rdw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Zigzag Graphene Nanoribbons with Periodic Porphyrin Edge Extensions

, Authors: Feifei Xiang, Yanwei Gu, Amogh Kinikar, Nicolò Bassi, Andres Ortega-Guerrero, Zijie Qiu, Oliver Gröning, Pascal Ruffieux, Carlo Pignedoli, Klaus Müllen, Roman Fasel
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-z9rgh
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Non-targeted metabolomics-based molecular networking enables the chemical characterization of Rumex sanguineus

, Authors: Valentina Ramundi, Mitja M. Zdouc, Enrica Donati, Justin J.J. van der Hooft, Sara Cimini, Laura Righetti
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-03ls0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characterizing excited-state intramolecular proton transfer in 3-hydroxyflavone and 3 hydroxy-2-(thiophen-2-yl)chromen-4-one with ultrafast transient infrared spectroscopy

, Authors: Valerie Winkler, Joseph Fournier
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-04r7c
 
Category: Catalysis
,
Working Paper
, Title:

Overlooked Role of Electrostatic Interactions in HER Kinetics on MXenes: Beyond the Conventional Descriptor ΔG~0 to Identify the Real Active Site

, Authors: Xiang Huang, Xiangting Hu, Jiong Wang, Hu Xu
Version undefined posted 09 July 2024
Posted
Jul 09, 2024
10.26434/chemrxiv-2024-k092q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Expedient decagram-scale synthesis of robust organic cages that bind sulfate strongly and selectively in water

, Authors: Emer Foyle, Rosemary Goodwin, Cameron Cox, Bailee Smith, Annie Colebatch, Nicholas White
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2021-qqhs8-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis by fast thiol-Michael click addition of biodegradable and potentially fully biobased architectures based on starch and polyester, towards sustainable and performing multiphase systems.

, Authors: Alexis Morinval, Luc Avérous
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-qd42r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: II. Core-Excited States

, Authors: Teagan Costain, Jibrael Rolston, Simon Neville, Michael Schuurman
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-fl3ln
 
Category: Polymer Science
,
Working Paper
, Title:

Real-time label-free imaging of living crystallization-driven self-assembly

, Authors: Yujie Guo, Tianlai Xia, Vivien Walter, Yujie Xie, Julia Rho, Laihui Xiao, Rachel O'Reilly, Mark Wallace
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-d1gd3-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A systematic and general machine learning approach to build a consistent data set from different experiments

, Authors: Matheus Máximo-Canadas, Julio Cesar Duarte, Jakler Nichele, Leonardo Alves, Luiz Octavio Pereira, Rogerio Ramos, Itamar Borges
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-g6bsl
 
Category: Physical Chemistry
,
Review
, Title:

Development and Validation of Neural Network Potentials for Multicomponent Oxide Glasses

, Authors: Ryuki Kayano, Yaohiro Inagaki, Ryuta Matsubara, Keisuke Ishida, Takahiro Ohkubo
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-hb50k-v2
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Asymmetric Reductive Arylation of ⍺-Substituted Imides

, Authors: Li Ming Chen, Chung Keun Shin, Travis Delano, Golsa Gheibi, Sarah Reisman
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2023-97hjq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sterically-Hindered Derivatives of Pentacene and Octafluoropentacene

, Authors: Zachary W. Schroeder, Parisa Rezghirami, Matthias Adam, Michael J. Ferguson, Frank Hampel, Rik R. Tykwinski
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-s649t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the 2nd –Generation Mining Minima Method

, Authors: Michael K. Gilson, Lawrence E. Stewart, Michael J. Potter, Simon P. Webb
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-tr710-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Facet {100} Fosters Resonance Energy Transfer in Ni/Co-doped CsPbBr3 Nanocrystals

, Authors: Suvadeep Panda, Gourab Roy, Tathamay Basu, Debashis Panda
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-vsrjz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

, Authors: Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-r9ljm-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Effect of Cu-ion Doping on Hot Electron Relaxation in CdSe Nanorods

, Authors: Reiko Tanaka, Ayari Yamada, Daichi Eguchi, Naoto Tamai
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-vknmd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Aza-Diarylethenes Undergoing Both Photochemically and Thermally Reversible Electrocyclic Reactions

, Authors: Shota Hamatani, Daichi Kitagawa, Seiya Kobatake
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-2rkzl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microbially derived P=S and P=Se bond formation

, Authors: Connor Trotter, Rory Gordon, Samantha Law, Stephen Wallace
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-t9nbm
 
Category: Catalysis
,
Working Paper
, Title:

Unraveling the nature of adsorbed isobutene in H-SSZ-13 with operando simulations at the top of Jacob’s ladder

, Authors: Massimo Bocus, Sander Vandenhaute, Veronique Van Speybroeck
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-zg9v6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PySSA: end-user protein structure prediction and visual analysis with ColabFold and PyMOL

, Authors: Hannah Kullik, Martin Urban, Jonas Schaub, Angelika Loidl-Stahlhofen, Achim Zielesny
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-srx5d
 
Category: Energy
,
Working Paper
, Title:

Assessing the Performance of Continuous Methane Monitoring Systems at Midstream Compressor Stations

, Authors: Shuting Yang, Arvind Ravikumar
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-qfdbh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CoLiNN: A Tool for Fast Chemical Space Visualization of DNA-Encoded Libraries Without Enumeration

, Authors: Regina Pikalyova, Tagir Akhmetshin, Dragos Horvath, Alexandre Varnek
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-qh3bn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Chemical Exchange in Unstable Emulsions

, Authors: Ke Xu, Jörn Schmedt auf der Günne
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-5v9j8
 
Category: Nanoscience
,
Working Paper
, Title:

Visualizing Plasmonic Hot Carrier-Mediated Metal Deposition and Nanoparticle Reshaping with Liquid Phase Transmission Electron Microscopy

, Authors: Amy Chen, Asher Leff, Zhenpu Li, Carlos Rios Ocampo, Jonathan Boltersdorf, Taylor Woehl
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-06bv8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anticancer activity of 4-aryl-1,4-dihydropyridines

, Authors: Thaís Oliveira, Jackson Silva, Tábata Esperandim, Nathália Acésio, Denise Tavares, Antônio Crotti
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-xdq4m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanical Tuning of Fluorescence Lifetime and Bandgap in an Elastically Flexible Molecular Semiconductor Crystal

, Authors: Arif Hassan Dar, Atiqur Rahman, Srijan Mondal, Argha Barman, Monika Gupta, Pramit K. Chowdhury, Sajesh P. Thomas
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-tkb28
 
Category: Catalysis
,
Working Paper
, Title:

Decoupling CO2 Effects from Electrochemistry: A Mechanistic Study of Copper Catalyst Degradation

, Authors: RUI SERRA-MAIA, Joel Varley, Stephen Weitzner, Henry Yu, Rongpei Shi, Jurgen Biener, Sneha Akhade, Eric Stach
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-3rbfp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Size Asymmetry in Multidomain Single Crystals and the Development of Curved Surfaces

, Authors: Hadar Nasi, Daniel Barak, Maria C. di Gregorio, Linda J. W. Shimon, Michal Lahav, Milko E. van der Boom
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-n2cxn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Affinity-Based Covalent Sialyltransferase Probes Enabled by Ligand-Directed Chemistry

, Authors: Jun Yang Ong, Erianna I. Alvarado-Melendez, Tom Wennekes
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-rzqm6
 
Category: Energy
,
Review
, Title:

Theoretical Approaches to Study Degradation in Li-ion Battery Cathodes: Crucial Role of Exchange and Correlation

, Authors: Hrishit Banerjee, Andrew J Morris
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-psjhk
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

A roadmap towards the synthesis of Life

, Authors: Christine Kriebisch, Olga Bantysh, Lorena Baranda, Andrea Belluati, Eva Bertosin, Kun Dai, Maria de Roy, Hailin Fu, Nicola Galvanetto, Julianne Gibbs, Samuel Santhosh Gomez, Gaetano Granatelli, Alessandra Griffo, Maria Guix, Cenk Onur Gurdap, Johannes Harth-Kitzerow, Ivar Haugerud, Gregor Häfner, Pranay Jaiswal, Sadaf Javed, Ashkan Karimi, Shuzo Kato, Brigitte Kriebisch, Sudarshana Laha, Pao-Wan Lee, Wojciech Lipinski, Thomas Matreux, Thomas Michaels, Erik Poppleton, Alexander Ruf, Annemiek Slootbeek, Iris Smokers, Héctor Soria-Carrera, Alessandro Sorrenti, Michele Stasi, Alisdair Stevenson, Advait Thatte, Mai Tran, Merlijn van Haren, Hidde Vuijk, Shelley Wickham, Pablo Zambrano, Katarzyna Adamala, Karen Alim, Ebbe Sloth Andersen, Claudia Bonfio, Dieter Braun, Erwin Frey, Ulrich Gerland, Wilhelm Huck, Frank Jülicher, Nadanai Laohakunakorn, L. Mahadevan, Sijbren Otto, James Saenz, Petra Schwille, Kerstin Göpfrich, Christoph Weber, Job Boekhoven
Version undefined posted 10 July 2024
Posted
Jul 10, 2024
10.26434/chemrxiv-2024-tnx83
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Re-engineering lysozyme solubility and activity through surfactant complexation

, Authors: Jiaming Mu, Leran Mao, Gavin Andrews, Sheiliza Carmali
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-b76v4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Powder-Diffraction-Based Structural Comparison for Crystal Structure Prediction without Prior Indexing

, Authors: Alberto Otero de la Roza
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-hdt4m-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Versatile and Fast Photocatalyzed Deoxygenation of Organic N-oxides with a Rhenium Complex in the Presence of H2O

, Authors: Nicolas Joly, Marianne Kjellberg, Alexis Bouchet, Emmanuel Nicolas, Thibault Cantat, Lucile Anthore-Dalion
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-blth5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Choline Oxidase and Choline Ionic Liquids in Biocatalytic Heme Peroxidase Cascades

, Authors: Marleen Hallamaa, Janne M. Naapuri, Rafaela A. L. Silva, Andreia A. Rosatella, Jan Deska
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-hs1fg
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Modelling Heterogeneous Catalysis using Quantum Computers: An academic and industry perspective

, Authors: Seenivasan Hariharan, Sachin Kinge, Lucas Visscher
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-d2l1k-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Convolutional neural networks enhance pyrolysis gas chromatography mass spectrometry identification of coated papers

, Authors: Jingfan Zhang, Taojing Yuan, Jianyu Wen, Qingwen Zhang
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-zf7bz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coupled Trajectory Surface Hopping with Sign Consistency

, Authors: Rixin Xie, Zhecun Shi, Linjun Wang
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-9dzv5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Theoretical calculation of structural, electronic, magnetic, and thermoelectric properties of KMO2 (M = Sm3+, Tb3+, and Dy3+) oxides by ab initio method.

, Authors: Khawar Ismail, Ayesha Parveen, Hassan Ali, Asim Ali, Ghulam Murtaza, Sayada Ayesha Zia Bukhari, Muhammad Sohail Abbas
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-st71n
 
Category: Nanoscience
,
Working Paper
, Title:

Ligand Tail Controls the Conformation of Indium Sulfide ultrathin nanoribbons

, Authors: Lilian Guillemeney, Sarit Dutta, Rodolphe Valleix, Gilles Patriarche, Benoit Mahler, Benjamin Abecassis
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-h9tvm-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Sequential Nitro-Michael Addition and Reductive Cyclization Cascade Reaction for Diastereoselective Synthesis of Multifunc-tionalized 3,3'-pyrrolidinyl-spirooxindoles

, Authors: Chandrakant Nichinde, Meema Bhati, Amardipsing Girase, Baliram Patil, Suryakant Chaudhari, Rama Krishna Gamidi, Kavita Joshi, Anil Kinage
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-t510h-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

pH-mediated Manipulation of the Histidine Brace in LPMOs and Generation of a Tri-anionic Variant, Investigated by EPR, ENDOR, ESEEM and HYSCORE Spectroscopy

, Authors: Julia Haak, Ole Golten, Morten Sørlie, Vincent Eijsink, George Cutsail III
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-jsfbr
 
Category: Catalysis
,
Working Paper
, Title:

Co/Salox Catalyzed Enantioselective C-H Annulation for One Step Elusive Generation of C-N Axial and C Central Chirality

, Authors: Sarthi -, Devesh Chandra, Rohit Kumar, Upendra Sharma
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-scphf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Isolation and electronic structures of lanthanide(II) bis(trimethylsilyl)phosphide complexes

, Authors: Jack Baldwin, Adam Brookfield, George Whitehead, Louise Natrajan, Eric McInnes, Meagan Oakley, David Mills
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-bl9lf
 
Category: Catalysis
,
Working Paper
, Title:

Photochemical C3-Amidation of Pyridines via Zincke Imine Intermediates

, Authors: Kitti Franciska Szabo, Piotr Banachowicz, Antoni Powała, Ignacio Funes Ardoiz, Dorota Gryko
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-3dj94
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modelling MR-TADF emitters: excited-state decay rate constants and wavefunction descriptors

, Authors: Mariana Telles do Casal, Youssef Badawy, Daniel Escudero
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-xvjsw
 
Category: Nanoscience
,
Working Paper
, Title:

Amino acid-based, sustainable organic nanozyme for allergic biomolecule detection

, Authors: DONG HOON LEE, Mohammed Kamruzzaman
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-4q3nn
 
Category: Materials Science
,
Working Paper
, Title:

Advanced High-Voltage Electrolyte Design Using Poly(ethylene oxide) and High-Concentration Ionic Liquids for All-Solid-State Lithium Metal Batteries

, Authors: Mingjie Zhang, Urbi Pal, Faezeh Makhlooghi Azad, Luke O'Dell, Shinji Kondou, Giuseppe A Elia, Claudio Gerbaldi, Maria Forsyth
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-5sqth
 
Category: Polymer Science
,
Working Paper
, Title:

Photo-Iniferter RAFT synthesis of versatile, non-alternating poly(acrylate-co-isocyanides)

, Authors: Lejla Camdzic, Erin Stache
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-nh4br
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Insights from techno-economic analysis can guide the design of low-temperature CO₂ electrolyzers towards industrial scaleup

, Authors: Shashwati da Cunha, Joaquin Resasco
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-g76xl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

FeatureDock: Protein-Ligand Docking Guided by Physicochemical Feature-Based Local Environment Learning using Transformer

, Authors: Mingyi Xue, Bojun Liu, Siqin Cao, Xuhui Huang
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-dh2rw
 
Category: Catalysis
,
Working Paper
, Title:

Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots

, Authors: Luis I. Gutierrez-Rus, Eva Vos, David Pantoja-Uceda, Gyula Hoffka, Jose Gutierrez-Cardenas, Mariano Ortega-Muñoz, Valeria A. Risso, Maria Angeles Jimenez, Shina Caroline Lynn Kamerlin, Jose M. Sanchez Ruiz
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-7xxzg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fuzz testing molecular representation using deep variational anomaly generation

, Authors: Victor H. R. Nogueira, Rishabh Sharma, Rafael V. C. Guido, Michael J. Keiser
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-ffcrs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Vibrational Electron Energy Loss Spectroscopy for Zero-Size Labeling of Amino Acids

, Authors: Emanuela Liberti, Quentin Ramasse, Chi-Hang Fan, Satoshi Kishigami, Demie Kepaptsoglou, Ajay Jha, Adrián Pedrazo-Tardajos, Alexander Reifsnyder, Judy Kim, Andrew Baldwin, Benjamin Davis, Angus Kirkland, David McComb
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-09q97
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Decarbonizing Specialty Chemical Manufacturing: Opportunities for Electrochemists

, Authors: Robert Hacku, Thomas Henry, Michael Kane, Maxwell Vance, Zachary Sebastian, Glenn Cormack, Tyler Petek, Elisa Seddon, James McKone
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-d515q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)

, Authors: Shi Xuan Leong, Sergio Pablo-García, Zijian Zhang, Alán Aspuru-Guzik
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-7fwxv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MLTB: Enhancing Transferability and Extensibility of Density Functional Tight Binding Theory with Multi-body Interaction Corrections

, Authors: Daniel Burrill, Chang Liu, Michael Taylor, Marc Cawkwell, Nicholas Lubbers, Danny Perez, Enrique Batista, Ping Yang
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-0n3q0
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Controlling Solvent Effects on in situ Pd Nanoparticle Synthesis Allows ß-Selective Heck Reactions of Unprotected Cinnamylamines

, Authors: Kendra K. Shrestha, Olutayo N. Farinde, Abigail M. Gohmann, Radha Kondapalli, Vanaparthi Satheesh, Justin M. Maxwell, Vinod G. Landge, Allison V. Gottshall, G. Brant Hunt, Michael C. Young
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-x939w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Seeing Double: Experimental Insights into the Formation, Reactivity, and Crosstalk of Thionitrite (SNO–) and Perthionitrite (SSNO–)

, Authors: Amanda Davis, Michael Pluth
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-pv3xc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Navigating Ultra-Large Virtual Chemical Spaces with Product-of-Experts Chemical Language Models

, Authors: Shuya Nakata, Yoshiharu Mori, Shigenori Tanaka
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-0bcn5
 
Category: Catalysis
,
Working Paper
, Title:

Operando Studies on Solid Oxide Ceria Electrodes during CO2 Electroreduction

, Authors: Vipin Kamboj, Soham Raychowdhury, Chinmoy Ranjan
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2024-b3lvx-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Phytosterols in human serum as measured using a liquid chromatography tandem mass spectrometry

, Authors: Kersti Karu, Marie Claire Gielen, Yu Chun Teng, Nina M De Gruijter, Coziana Ciurtin, Elizabeth C Rosser
Version undefined posted 11 July 2024
Posted
Jul 11, 2024
10.26434/chemrxiv-2023-t3k48-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Ultrathin surface-attached hydrogel coating for potential reversible nanogluing of implants

, Authors: Laura Finck, Valentin Hagemann, Nina Ehlert, Sebastian Polarz, Henning Menzel
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-jrf94-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Significant impact of consumable material and buffer composition for low-cell number proteomic sample preparation

, Authors: Christopher Kune, Sylvia Tielens, Dominique Baiwir, Maximillien Fléron, Denis Vandormael, Gauthier Eppe, Laurent Nguyen, Gabriel Mazzucchelli
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-dw5zg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Grind-and-Heat: Solvent-free Catalytic C–H and C–X Functionalization Without a Ball Mill

, Authors: Carolina Méndez-Gálvez, Boris Olsthoorn, Fredrik Barnå, David Estébanez Rosich, Paul Gates, Lukasz Pilarski
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-5h2nd-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Quantitative photoacoustic spectral transformations in theranostic Solid Lipid Nanoparticles labelled with increasing concentrations of a Photoacoustic NIR BODIPY

, Authors: Clément Linger, Giulia Maccini, Gilles Clavier, Rachel Méallet, Nicolas Tsapis, Jérôme Gateau
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2023-7c75d-v2
 
Category: Energy
,
Working Paper
, Title:

Photophysical properties of donor(D)-acceptor(A)-donor(D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

, Authors: Nathalia Rosa, Itamar Borges Jr
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-9js67-v2
 
Category: Materials Science
,
Working Paper
, Title:

Automated Analysis of Interfaces, Interactions and Self-Assembly in Soft Matter Simulations

, Authors: Raquel Lopez-Rios de Castro, Alejandro Santana-Bonilla, Robert M. Ziolek, Christian D. Lorenz
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-1lbpg-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Para-hydrogen induced polarization NMR and NAD(P)H-fluorescence lifetime imaging synergistically reveal enzymatic and thus metabolic changes in human tumor cells upon NAMPT inhibition: a proof-of-principle.

, Authors: Lea Marie Jeude, Ruth Leben, Yonghong Ding, Gabriele Stevanato, Stefan Glöggler, Raluca Niesner, Dieter Kube
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-l9f24
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Programmable Merged-Net Porphyrinic Metal-Organic Frameworks for Water sorption

, Authors: Junghye Lee, Dajin Park, Eunji Jin, Soochan Lee, Jinhyu Lee, Hyunchul Oh, Wonyoung Choe
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-b3sm2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting the NOT9 subunit of the CCR4-NOT complex inhibits mRNA deadenylation

, Authors: Sunit Pal, Ilja Gordijenko, Stefan Schmeing, Somarghya Biswas, Yasemin Akbulut, Raphael Gasper, Peter 't Hart
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-g3vzg
 
Category: Materials Science
,
Working Paper
, Title:

Synergetic Hybridization Strategy to Enhance the Dynamicity of Poorly Dynamic CO2-derived Vitrimers achieved by a Simple Copolymerization Approach

, Authors: Guillem Seychal, Marta Ximenis, Vincent Lemaur, Bruno Grignard, Roberto Lazzaroni, Christophe Detrembleur, Haritz Sardon, Nora Aranburu, Jean-Marie Raquez
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-4r36f
 
Category: Physical Chemistry
,
Working Paper
, Title:

Different photo-dissociation mechanisms in Fe(CO)5 and Cr(CO)6 evidenced with femtosecond valence photoelectron spectroscopy and excited-state molecular dynamics simulations

, Authors: Henning Schröder, Michael Coates, Raphael Jay, Ambar Banerjee, Nomi Sorgenfrei, Christian Weniger, Rolf Mitzner, Alexander Föhlisch, Michael Odelius, Philippe Wernet
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-h7173
 
Category: Catalysis
,
Working Paper
, Title:

Graphene oxide variations in NiGraf during OER: structural dynamics of nickel-based electrocatalysts for enhanced water electrolysis

, Authors: Rocco Caliandro, Enrico Berretti, Maria V. Pagliaro, Rosaria Ciriminna, Vincenzo Mangini, Cinzia Giannini, Alessandro Lavacchi, Mario Pagliaro
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-ln5rs
 
Category: Organic Chemistry
,
Working Paper
, Title:

A bridged azobenzene derivative exhibits fully-reversible photocontrolled binding to a G-quadruplex DNA/duplex junction

, Authors: Javier Ramos-Soriano, Y. Jennifer Jiang, Bowen Deng, Michael O'Hagan, Susanta Haldar, Aditya Grao, Sofia Oliveira, Adrian Mulholland, M. Carmen Galan
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-7056b
 
Category: Polymer Science
,
Working Paper
, Title:

PolyUniverse: Generation of a Large-scale Polymer Library Using Rule-Based Polymerization Reactions for Polymer Informatics

, Authors: Tianle Yue, Jianxin He, Ying Li
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-7069c
 
Category: Polymer Science
,
Working Paper
, Title:

Uncertainty Quantification in Machine Learning for Glass Transition Temperature Prediction of Polymers

, Authors: Hao Tang, Tianle Yue, Ying Li
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-7lggj
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative hydrogenation catalysis at a constrained gallylene-nickel(0) interface

, Authors: Till Kalkuhl, Israel Fernández, Terrance Hadlington
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-hp230
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Gold tripyrrindione: Redox chemistry and reactivity with dichloromethane

, Authors: Clayton Curtis, Iva Habensus, Jeanet Conradie, Andrey Bardin, Brent Nannenga, Abhik Ghosh, Elisa Tomat
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-wx1m3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Photochemical synthesis of natural membrane lipids in artificial and living cells

, Authors: Peng Ji, Alexander Harjung, Caroline Knittel, Alessandro Fracassi, Jiyue Chen, Neal Devaraj
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-pv90m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Arylative Telomerization of Isoprene

, Authors: Xiao-Yu Wang, Bing-Zhi Chen, Su-Yang Xu, Xue-Ting Li, Yan Liu, Ding-Wei Ji, Qing-An Chen
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-d26cx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Guest-directed synthesis reveals vast family of robust polyphenolic metal-organic frameworks

, Authors: Erik Svensson Grape, Alfredo Lopez-Olvera, Yan Zheng, Yu Xia, Tom Willhammar, A. Ken Inge
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-n90rn
 
Category: Materials Science
,
Working Paper
, Title:

A new physical picture to achieve small singlet-triplet energy gaps in high-efficiency polycyclic heteroaromatic emitters

, Authors: Rajat Walia, Xin Xiong, Xiao‐Chun Fan, Kai Wang, Yi-Zhong Shi, Xun Tang, Jean-Luc Bredas, Chihaya Adachi, Xian-Kai Chen, Xiao-Hong Zhang
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-z9qcn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biosynthesis of Brevinic Acid from Lawsone

, Authors: Maximilian Hohmann, Tobias Gulder
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-hz7qm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The influence of the crystal sponge framework on guest molecule conformation

, Authors: Eleanor Soper, Simon Coles, Graeme Day
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-8wvw0
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Rapid Pathway to Molecular Complexity: Palladium-Catalyzed Six-Fold Domino Process to Access Fused Polycyclic Framework

, Authors: Komal Goel, Satyanarayana Gedu
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-lh17m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Programmed Fabrication of Vesicle-Based Prototissue Fibers with Modular Functionalities

, Authors: Tomoya Kojima, Kouichi Asakura, Pierangelo Gobbo, Taisuke Banno
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-0d916
 
Category: Catalysis
,
Working Paper
, Title:

In situ UV-Vis spectroscopy study of the water electrooxidation on cobalt oxide catalysts

, Authors: Jia Du, Joaquín Morales-Santelices, Omeshwari Yadorao Bisen, Denis Antipin, Marcel Risch
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-srmwb
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Quantifying the distribution of proteins at the interface of oil-in-water food emulsions

, Authors: Abbas Jabermoradi, John van Duynhoven, Johannes Hohlbein
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-mprn9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Insights from Raman spectroscopy of Diamond Deposition on Steel via Long-Term MPCVD

, Authors: Clyde Varner II, Leslie Wilson
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-g808x
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modulating Phononic Landscapes: The Role of Silicon Ion Bombardment in Tailoring Si/Si+Ge and SiO2/SiO2+Ge Superlattices for Advanced Neutron Superreflector Applications

, Authors: Clyde Varner II, Jonathan Lassiter, Satilmis Budak
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-jfb21
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fano Resonance in Ion-Bombarded Au-SiO2 Nanocomposites: Analysis of Mode Coupling and Optical Properties

, Authors: Clyde Varner II, Jonathan Lassiter, Satilmis Budak
Version undefined posted 12 July 2024
Posted
Jul 12, 2024
10.26434/chemrxiv-2024-sg3mk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Attempted Synthesis of the Pseudomonas aeruginosa Metabolite 2-Benzyl-4(1H)-quinolone and Formation of 3-Methylamino-2-(2-nitrobenzoyl)-4H-naphthalen-1-one as an Unexpected Product

, Authors: Plamen Angelov, Yordanka Mollova-Sapundzhieva, Paraskev Nedialkov
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-8nsps
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anti-Schistosomal Activity and ADMET Properties of 1,2,5-Oxadiazinane-Containing Compound Synthesized by Visible-Light Photoredox Catalysis

, Authors: Kennosuke Itoh, Hiroki Nakahara, Atsushi Takashino, Aya Hara, Akiho Katsuno, Yuriko Abe, Takaaki Mizuguchi, Fumika Karaki, Shigeto Hirayama, Kenichiro Nagai, Reiko Seki, Noriko Sato, Kazuki Okuyama, Masashi Hashimoto, Ken Tokunaga, Hitoshi Ishida, Fusako Mikami, Kofi Dadzie Kwofie, Hayato Kawada, Bangzhong Lin, Kazuto Nunomura, Toshio Kanai, Takeshi Hatta, Naotoshi Tsuji, Junichi Haruta, Hideaki Fujii
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-rh4m7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct cationization of citrate-coated gold and silver nanoparticles

, Authors: Marianna Barbalinardo, Guido Ori, Lisa Lungaro, Giacomo Caio, Andrea Migliori, Denis Gentili
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-hj928-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

First Principles Simulations of Optical Rotation of Chiral Molecular Crystals

, Authors: Emmanuel Forson, Taylor Parsons, Marco Caricato
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-7p8ps-v2
 
Category: Materials Science
,
Working Paper
, Title:

Direct Atomic-Scale Investigation of the Coarsening Mechanisms of Exsolved Catalytic Nanoparticles

, Authors: Dylan Jennings, Moritz L. Weber, Ansgar Meise, Tobias Binninger, Conor Price, Moritz Kindelmann, Ivar Reimanis, Hiroaki Matsumoto, Pengfei Cao, Regina Dittman, Piotr Kowalski, Marc Heggen, Olivier Guillon, Joachim Mayer, Felix Gunkel, Wolfgang Rheinheimer
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-x665q-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multistage and Multicolor Liquid Crystal Reflections using a Chiral Triptycene Photoswitchable Dopant

, Authors: Indu Bala, Joshua Plank, Brandon Balamut, Drake Henry, Alexander Lippert, Ivan Aprahamian
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-rcvcc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Scale Computational Design of Metal-Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization

, Authors: Zijun Deng, Lev Sarkisov
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-7kcs5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CLC-DB: an open-source online database of chiral ligands and catalysts

, Authors: Gufeng Yu, Kaiwen Yu, Xi Wang, Xiaohong Huo, Yang Yang
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-h2rdl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum nature of reactivity modification in vibrational polariton chemistry

, Authors: Yaling Ke, Jeremy Richardson
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-nfmpk-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Temperature-Dependent Left- and Right-Twisted Conformational Changes in 1:1 Host-Guest Systems: Theoretical Modeling and Chiroptical Simulations

, Authors: Nozomu Suzuki, Daisuke Taura, Yusuke Furuta, Yudai Ono, Senri Miyagi, Ryota Kameda, Takeharu Haino
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2023-t8n3w-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Contrast-Enhanced Imaging of Carbon Fiber Composites using Hafnium Oxide Nanocrystals

, Authors: Eline Goossens, Ives De Baere, Yuriy Sinchuk, Evert Dhaene, John De Vos, Matthieu Boone, Jonathan De Roo, Isabel Van Driessche, Wim Van Paepegem, Klaartje De Buysser
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-k00w2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rational exploration of 2,4-diaminopyrimidines as DHFR inhibitors active against Mycobacterium abscessus and Mycobacterium avium, two emerging human pathogens

, Authors: Matheus Meirelles, Vitor Almeida, Jaryd Sullivan, Ian de Toledo, Caio dos Reis, Micael Cunha, Rachael Zigweid, Abraham Shim, Banumathi Sankaran, Elijah Woodward, Steve Seibold, Lijun Liu, Mohammad Mian, Kevin Battaile, Jennifer Riley, Christina Duncan, Frederick Simeons, Liam Ferguson, Kevin Read, Scott Lovell, Bart Staker, Marcel Behr, Ronaldo Pilli, Rafael Couñago
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-6rn7j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining Real-Space and Local Range Separation – The MH24 Locally Range-Separated Local Hybrid Functional

, Authors: Toni M. Maier
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-98wtp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

In situ observation of topotactic linker reorganisation in the aperiodic metal–organic framework TRUMOF-1

, Authors: Guy Greenbaum, Patrick Doheny, Robert Paraoan, Yevheniia Kholina, Stefan Michalik, Simon Cassidy, Hamish Yeung, Andrew Goodwin
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-d8jvk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Soft magnetic hysteresis in a dysprosium amide-alkene complex up to 100 K

, Authors: Jack Emerson-King, Gemma Gransbury, Benjamin Atkinson, William Blackmore, George Whitehead, Nicholas Chilton, David Mills
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-36vjp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of VEGFR-2 Inhibitors employing Junction Tree Variational Encoder with Local Latent Space Bayesian Optimization and Gradient Ascent Exploration

, Authors: Gia-Bao Truong, Thanh-An Pham, Van-Thinh To, Hoang-Son Lai Le, Phuoc-Chung Van Nguyen, The-Chuong Trinh, Tieu-Long Phan, Tuyen Ngoc Truong
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-18mqh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automated Multicolumn Screening Workflow in Ultra-High Pressure Hydrophilic Interaction Chromatography for Streamlined Method Development of Polar Analytes

, Authors: Mohamed Hemida, Rodell Barrientos, Andrew Singh, Gioacchino Luca Losacco, Heather Wang, Davy Guillarme, Eli Larson, Wei Xu, Emmanuel Appiah-Amponsah, Erik Regalado
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-5v5s8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sorbitol based glass matrices enable Dynamic Nuclear Polarization beyond 200 K

, Authors: Faith Scott, Samuel Eddy, Terry Gullion, Frederic Mentink-Vigier
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-dnjxf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling the Transmembrane Transport of Chloride by Dynamic Covalent Chemistry with Azines

, Authors: Marcin Konopka, Lau Halgreen, Anca-Elena Dascalu, Matúš Chvojka, Hennie Valkenier
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-hb9fx
 
Category: Organic Chemistry
,
Working Paper
, Title:

NaturAr, a collaborative, open source, database of natural products from Argentinian biodiversity for drug discovery and bioprospecting

, Authors: Leandro Martínez-Heredia, Patricia Quispe, Julián Fernández, Martin Lavecchia
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-56rks
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoredox/Pyridine N-oxide Catalyzed Carbohydroxylation and Aminohydroxylation of α-Olefins.

, Authors: Cristina Ascenzi Pettenuzzo, Lichuan Liu, Jujhar Singh, Gabe Cuffel, Yongming Deng
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-b32c5
 
Category: Catalysis
,
Working Paper
, Title:

Reductively Induced Aryl Transmetalation: An Alternative Catalytically Relevant Ni-Catalyzed Biaryl Coupling Mechanism

, Authors: Antonio Romero-Arenas, Mihai Popescu, McKenna Goetz, Kyana Sanders, Ilia Guzei, Mohammad Rafiee, Daniel Weix, Robert Paton, Shannon Stahl
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-000fk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile Access to Hindered Ethers via Photoinduced O-H Bond Insertions

, Authors: Yu Zhang, Xinyu Han, Dong Li, Dinggang Wang, Jinxin Wang, Xin Luan, Shao-Fei Ni, Shoubhik Das, Wei-Dong Zhang
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-hbsbj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Preparation and Ground-state Electronic Structure of Heterobimetallic Ln-PtIV-alkyl complexes

, Authors: Maxime Tricoire, Gregory Danoun, Gregory Nocton
Version undefined posted 15 July 2024
Posted
Jul 15, 2024
10.26434/chemrxiv-2024-rx3g1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Unlocking peroxide activation initiated by a solid-water interface

, Authors: Wanting Li, Jianhua Chen, Kunyu Cai, Huijie Tu, Shoaib Akhtar, Lindong Liu
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-gvprb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT

, Authors: Konstantin Komarov, Minseok Oh, Hiroya Nakata, Seunghoon Lee, Cheol Ho Choi
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-1lxr0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry

, Authors: Amir Mahdian, Arsalan Hashemi, Kari Laasonen
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-r9qks
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

A Nano size COVID-19: Human death and Asymptomatic mechanism

, Authors: Kannan Chellapandian, G. Vidhyalakshmi, K. Karthika devi, S. Senthur selvi, M. Krishnaveni
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-vzssl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enzyme-assisted electrochemical point-of-care test for miRNA detection towards liquid biopsy application

, Authors: Panagiota M Kalligosfyri, Wanda Cimmino, Nicola Normanno, Stefano Cinti
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-zmdnw
 
Category: Materials Science
,
Working Paper
, Title:

A Reusable Non-Complementary-DNA-Based Neural Network

, Authors: Chengjie Sun, Xiaoyang Liu, Jiafeng Zhong, Qin Zhou, Jianjun Cheng
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-1j2wb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Plasmon Modulation in Copper Phosphide Nanocrystals

, Authors: Jiyuan Yu, Zifei Chen, Heyou Zhang, James Hutchison, Paul Mulvaney, Arun Ashokan
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-gw7g1
 
Category: Catalysis
,
Working Paper
, Title:

Ligand-free Pd/C-catalysed and microwave-assisted activation of phase transfer catalysts for sustainable synthesis of biaryl compounds and antiviral drug daclatasvir in water

, Authors: Sharada Prasanna Swain, Mouzma Mhate
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-jh5rp
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Sphingosine pathway as a possible druggable target for pain management

, Authors: Sharada Prasanna Swain
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-dp7gz
 
Category: Polymer Science
,
Working Paper
, Title:

Transmembrane DNA Sequence Signaling via Hybridization

, Authors: Kai Yoshida, Keita Abe, Yusuke Sato, Ibuki Kawamata, Richard James Archer, Hideaki T. Matsubayashi, Shogo Hamada, Satoshi Murata, Shin-ichiro Nomura
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-571kp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Simulations enabled by machine learning potentials predict sulfide solid electrolyte with covalent network structure and glassy behavior

, Authors: Gavin Winter, Nathan Walemba, Rafael Gómez-Bombarelli
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-w0d0p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A multidimensional network-based approach to elucidate the molecular mechanism underlying tuberculosis and HIV coinfection

, Authors: Ashok Aspatwar, Ratul Bhowmik, Sagar Singh Shyamal, Rajarshi Ray, Fabrizio Carta, Claudiu T. Supuran, Seppo Parkkila
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-smh4c
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Exploring the applications of formulation-based drug development strategies in neurological disorders using artificial intelligence and machine learning approaches

, Authors: Ashok Aspatwar, Ranajit Nath, Ratul Bhowmik, Rajesh Jesudasan
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-21hd2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic asymmetric allylic benzylborylation via fluoride-assisted catalytic generation of alpha-boryl carbanionic intermediates

, Authors: Jordi Duran, Paula Rodríguez, Ward Vermeer, Xavier Companyó
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-7ld1j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unveiling the Role of Solvent in Solution Phase Chemical Reactions Using Deep Potentials-based Enhanced Sampling Simulations

, Authors: Anmol Jindal, Dr. Tarak Karmakar
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-098z3
 
Category: Materials Science
,
Working Paper
, Title:

Optimized Growth and Manipulation of Light-Matter Interaction in Stabilized Halide Perovskite Nanowire Array

, Authors: Neena Prasad, Hila Shalom, Avigail Leybovich, Jonathan Prilusky, Lena Lena Yadgarov
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-wk6lq-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Herbal-based nanosystems: A novel drug-delivery treatment procedure against neurodegenerative disorders

, Authors: Ashok Aspatwar, Ranajit Nath, Ratul Bhowmik, Rajesh Jesudasan
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-hh95h-v2
 
Category: Catalysis
,
Working Paper
, Title:

In situ Visualization of Cluster-mediated Oxidation Dynamics and Kinetics on Cu(111)

, Authors: Hao Chen, Matthew T. Curnan, qingfei Liu, Yunjian Ling, Jiayu Lv, Yangsheng Li, Wugen Huang, Changbao Zhao, Rui Wang, Zhongmiao Gong, Yi Cui, Jeong Woo Han, Judith C. Yang, Wissam A. Saidi, Miquel Salmeron, Fan Yang
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2023-s2zwg-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Coiled Coil Peptide Tiles (CCPTs): Multivalent Peptide Macrocycles for Expanding the Coiled Coil Assembly Toolkit

, Authors: Anthony Perez, Adekunle Adewole, Daphney Sihwa, Michael Colvin, Andrea Merg
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-70rz1
 
Category: Catalysis
,
Working Paper
, Title:

A novel multi-molecular catalysis for CO2 decomposition

, Authors: Kannan Chellapandian, K. Karthika devi
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-dgnb2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Strategies for using post-column infusion of standards to correct for matrix effect in LC-MS-based quantitative metabolomics

, Authors: Anne-Charlotte Dubbelman, Bo van Wieringen, Lesley Roman Arias, Michael van Vliet, Roel Vermeulen, Amy Harms, Thomas Hankemeier
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-w524w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mixed Molybdenum-Tungsten Oxide as Dual-Band, VIS-NIR Selective Electrochromic Material

, Authors: Florian Gillissen, Michaël Lobet, Jennifer Dewalque, Pierre Colson, Gilles Spronck, Rachel Gouttebaron, Mathieu Duttine, Brandon Faceira, Aline Rougier, Luc Henrard, Rudi Cloots, Anthony Maho
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-vhf83
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Solvent Effect on the Hydroxyl Radical Scavenging Activity of New Isothiocyanate Compounds

, Authors: Thi Chinh Ngo, Dinh Hieu Truong, Thi Le Anh Nguyen, Quang Khuong Pham, DUY QUANG DAO
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-pvxq4
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Theoretical Quantification of Radii of Atoms in Molecules

, Authors: Amin Alibakhshi, Lars V. Schäfer
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-5qz9b-v2
 
Category: Physical Chemistry
,
Review
, Title:

Incubation of Amyloidogenic Peptides in Reverse Micelles Allow Active Control of Oligomer Size and Study of Protein–Protein Interactions

, Authors: Han-Wen Chang, Chien-I Yang, Jerry Chun Chung Chan
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-l6hs1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An ab initio study of magnetic relaxation in a dysprosocenium single-molecule magnet

, Authors: Rizwan Nabi, Benjamin Atkinson, Jakob Staab, Jonathan Skelton, Nicholas Chilton
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-hfvft-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DOPtools: a Python platform for descriptor calculation and model optimization. Overview and usage guide

, Authors: Said Byadi, Philippe Gantzer, Timur Gimadiev, Pavel Sidorov
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-23v3c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Paper-based electrochemical device for the determination of H2S in murine lysates for liquid biopsy application

, Authors: Alessandra Glovi, Antonella Miglione, Daniela Claudia Maresca, Fabio Somma, Antonio Giordano, Stefano Cinti
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-qnwgv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical insight into adenine-uracil and adenine-thymine photodeactivation mechanisms.

, Authors: Kinga Szkaradek, Robert Góra
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-d3fhc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular modeling of luciferyl adenylate deprotonation in the active site of Photinus pyralis luciferase

, Authors: Igor Polyakov, Maria Khrenova
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-8nj9k
 
Category: Energy
,
Review
, Title:

Fuelling A Clean Future: A Systematic Review of Techno-Economic and Life Cycle Assessments in E-Fuel Development

, Authors: M.N. Uddin, Feng Wang
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-rt918
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical and digital simulation analyses of two-proton-coupled electron transfer between superoxide and hydroquinone

, Authors: Tatsushi Nakayama
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-b6qj8
 
Category: Catalysis
,
Working Paper
, Title:

Solvothermal Template-Induced Hierarchical Porosity in Covalent Organic Frameworks: A Pathway to Enhanced Diffusivity

, Authors: Fabian Heck, Lars Grunenberg, Nadine Schnabel, Thomas Sottmann, Liang Yao, Bettina V. Lotsch
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-wd9ft
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

High Throughput Parallel Reaction Monitoring with Computer Vision

, Authors: Henry Barrington, Timothy J.D. McCabe, Kristin Donnachie, Calum Fyfe, Aaron McFall, Marina Gladkikh, Jake McGuire, Chunhui Yan, Marc Reid
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-n1928
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deuterated-Alkylation Reagents based on Sulfonium Salts as Cation and Radical Sources

, Authors: Kazuho Ban, Jin Tokunaga, Sota Yoshimura, Shuji Akai, Yoshinari Sawama
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-9vl19
 
Category: Energy
,
Working Paper
, Title:

Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries

, Authors: Matthew Johnson, David Farina Jr., Lance Kavalsky, Judit Zador, Richard West, Venkatasubramanian Viswanathan, William Green
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-plzrv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Native Carboxylate Assisted Palladium/Norbornene Mediated Distal C-H functionalization of Ferrocene

, Authors: Princi Gupta, Shivam Waske, Suchithra Madhavan, Manmohan Kapur
Version undefined posted 16 July 2024
Posted
Jul 16, 2024
10.26434/chemrxiv-2024-k1r4f
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Therapeutic synthetic anion transporters

, Authors: Elba Feo, Philip Alan Gale
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-4ps0k
 
Category: Energy
,
Working Paper
, Title:

High plating currents without dendrites at the lithium anode/solid electrolyte interface

, Authors: Dominic L. R. Melvin, Marco Siniscalchi, Dominic Spencer-Jolly, Bingkun Hu, Ziyang Ning, Shengming Zhang, Junfu Bu, Shashidhara Marathe, Anne Bonnin, Johannes Ihli, Gregory J. Rees, Patrick S. Grant, T. James Marrow, Guanchen Li, Peter G. Bruce
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-64djb-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient synthesis of (±)-de-O-methyllasiodiplodin

, Authors: Jesus M. Madrigal Lombera, Ian B. Seiple
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-4xr79-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iminobispyrazole (IBP) Photoswitches: Two Pyrazole Rings Can Be Better Than One

, Authors: Jiarong Wu, Clara Li, Lasse Kreimendahl, Jake Greenfield
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-6b2hs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and phase purity of the negative thermal expansion material ZrV2O7

, Authors: Aistė Miliūtė, Joana Bustamante, Stephanos Aris Karafiludis, Moritz Zöllner, Mustapha Eddah, Franziska Emmerling, Björn Mieller, Janine George, Tomasz M. Stawski
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-d4sj9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Berkelium–Carbon Bonding in a Tetravalent Berkelocene

, Authors: Dominic Russo, Alyssa Gaiser, Amy Price, Dumitru-Claudiu Sergentu, Jennifer Wacker, Nicholas Katzer, Appie Peterson, Jacob Branson, Xiaojuan Yu, Sheridon Kelly, Erik Ouellette, John Arnold, Jeffrey Long, Wayne Lukens, Simon Teat, Rebecca Abergel, Polly Arnold, Jochen Autschbach, Stefan Minasian
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-h7njh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detailed Structural Elucidation of an Antibody-Drug Conjugate, AZD8205, Biotransformation Species Using LC-MRM with CID and EAD Fragmentation

, Authors: Junyan Yang, Hui Yin Tan, Jiaqi Yuan, Yue Huang, Anton Rosenbaum
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-6qc19
 
Category: Materials Chemistry
,
Working Paper
, Title:

Diastereomeric Configuration Drives an On-Surface Specific Rearrangement into Low Bandgap Non-Benzenoid Graphene Nanoribbons.

, Authors: Federico Villalobos, Jesús I. Mendieta-Moreno, Jorge Lobo-Checa, Sara P. Morcillo, José I. Martínez, José María Gómez-Fernández, Pedro L. de Andres, José A. Martin-Gago, Juan M. Cuerva, Araceli G. Campaña, Carlos Sánchez-Sánchez
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-lrl41
 
Category: Materials Science
,
Working Paper
, Title:

Orbital hybridisation of π-conjugated ligands and an atomically precise metal nucleus for two-photon absorption

, Authors: Masanori Sakamoto, Yoshiyuki Mizuhata, Wataru Ota, Tatsuki Konishi, Kenji Kamata, Tohru Sato
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-jx3rr-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Gravitationally-induced Wave-function Collapse Time for Molecules

, Authors: Anderson Alves Tomaz, Rafael Souza Mattos, Mario Barbatti
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-2wg0k-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Are Hazard Assessment Methods in the Assessment of Chemical Alternatives Suitable for REACH?

, Authors: Rachel L. London, Juliane Glüge, Martin Scheringer
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-21mv3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ring-to-Chain Transformation of Elemental Sulfur: Nonadiabatic Dynamics Simulations

, Authors: Qi Sun, Jean-Luc Brédas, Veaceslav Coropceanu
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-tsrvm
 
Category: Energy
,
Working Paper
, Title:

Point Sensor Network Detects Short Releases Under Favorable Wind Conditions

, Authors: David Ball, Ali Lashgari, Umair Ismail, Noah Metzger, Nathan Eichenlaub
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-18n19
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Functionalized graphene-based biosensors for early detection of subclinical ketosis in dairy cows

, Authors: Md Azahar Ali, Shannon Chick, Matin Ataei Kachouei, Katharine Knowlton
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-zj1j2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Long Oligos: Direct Chemical Synthesis of Genes with up to 1,728 Nucleotides

, Authors: Yipeng Yin, Reed Arneson, Yinan Yuan, Shiyue Fang
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-zb7vk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Proteo-SAFARI: An R Application for Identification of Fragment Ions in Top-Down MS/MS Spectra of Proteins

, Authors: Michael Lanzillotti, Sean Dunham, Kyle Juetten, Jennifer Brodbelt
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-pjklk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Serinophospholipids: A third type of natural phospholipid discovered in a thermophilic bacterium

, Authors: Mikhail Vyssotski, Kirill Lagutin, Andrew MacKenzie, Kevin Mitchell, Arran Stewart, Dawn Scott, Matthew Stott, Benji Compton
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-6mr3t
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Facile Access to Aliphatic Trifluoromethyl Ketones via Photocatalyzed Cross-Coupling of Bromotrifluoroacetone and Alkenes

, Authors: Satoshi Mizuta, Takeshi Ishikawa, Tomoko Yamaguchi, Masaharu Iwasaki
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-pn4jq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Teaching an Old Reagent New Tricks: Direct Aminosulfonylation of Electron-rich (hetero)Arenes Utilizing tert-Butyl Chlorosulfonylcarbamate with Diisopropylethylamine

, Authors: Xiaofei Zhang, Jiangtao Tan, Yuancheng Zhong, Zhen Zhuang, Qian He, Min Jiang, Chunhao Yang
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-l5ztf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biomimetic Total Synthesis of Lappaceolides A and B

, Authors: Rajanish Pallerla, Jenna Hakola, Leevi Härkönen, Juha Siitonen
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-v338f
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Detection of pesticides in sprayed droplets by using biowaste-derived nanocellulose-based SERS nanosubstrate

, Authors: Lynn R. Terry, Jacob W. Kruel, Manan Jain, Alison Lara, Priyanka Sharma, Benjamin S. Hsiao, Huiyuan Guo
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-dlshr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A benchmark study of dioxygen complexes based on coupled cluster and density functional theory

, Authors: Marcel Swart, Marc Reimann
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2023-56kdv-v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Allosteric Fluorescent Detection of Saccharides and Biomole-cules in Water from a Boronic Acid Functionalized Arene Ru-thenium Assembly Hosting Fluorescent Dyes.

, Authors: Alaa Maatouk, Thibaud Rossel, Bruno Therrien
Version undefined posted 17 July 2024
Posted
Jul 17, 2024
10.26434/chemrxiv-2024-91j9p
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A New Time-resolved Luminescent Sensor

, Authors: Ane I. Aranburu, Mikel Elorza, Claire Tonnelé, Pablo R.G. Valle, Ariadna Pazos, Alexey Brodolin, Pablo Herrero-Gómez, J. Eduardo Barcelon, Gabriel Molina-Terriza, Francesc Monrabal, Celia Rogero, Fernando P. Cossío, Juan José Gómez-Cadenas, Zoraida Freixa, NEXT Collaboration
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-t81cl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Novelty and Coverage: An Integrated Metric Addressing Quality Trade-offs in AI-Generated Compounds for Drug Discovery

, Authors: suhyeon Jin, Boram Lee, Kyoungyeul Lee, Dongsup Kim
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-1sqhr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reconciling predicted and measured viscosity parameters in high concentration antibody solutions

, Authors: Georgina Bethany Armstrong, Aisling Roche, William Lewis, Zahra Rattray
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-vk935
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Spatially Offset Raman Spectroscopy (SORS) for sustainable Olive Oil authentication - tackling the challenges in on-site food control

, Authors: Anna Lena Horns, Sarah-Marie Barmbold, Markus Weidner, René Bachmann
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-4xgxp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

, Authors: Abir KEBABSA, François MAUREL, Éric BRÉMOND
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-1f7t0-v2
 
Category: Catalysis
,
Working Paper
, Title:

Alloxazine-Based Ligands And Their Ruthenium Complexes As NADH Oxidation Catalysts And G4 Binders

, Authors: Maria Jesus Móran Plata, Laura Marretta, Lander Gaztelumendi, German Eduardo Pieslinger, Romina Carballo, Elixabete Rezabal, Giampaolo Barone, Virginia Martinez-Martinez, Alessio Terenzi, Luca Salassa
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-08dkm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Global Aromaticity in Neutral Porphyrin Nanobelts

, Authors: Marco Vitek, Jie-Ren Deng, Harry L. Anderson, Igor Rončević
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-vj96d-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Migration Matters: Isolating Electron Hopping from Counterion Diffusion-Migration in Metal-Organic Frameworks

, Authors: Ben A. Johnson, Ashleigh T. Castner, Hemlata Agarwala, Sascha Ott
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-0f5tv-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling carbodiimide-driven reaction networks through the reversible formation of pyridine adducts

, Authors: William S. Salvia, Georgia Mantel, Nirob K. Saha, Chamoni W. H. Rajawasam, Dominik Konkolewicz, C. Scott Hartley
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-qrl52-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polarity-Driven Thiyl Radical Catalyzed Aerobic Debenzylation of Alcohols and Amines

, Authors: Samuel Lardy, Victoria Lerda, Valerie Schmidt
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2021-w3q1d-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Errors in characterization and modeling undermine the report of the synthesis of γ-graphyne via alkyne metathesis

, Authors: William Blake Martin, Robert Warburton, Shane M. Parker, Valentin Rodionov
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2023-xl3gp-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ortho-functionalized pyridinyl-tetrazines - breaking the inverse correlation between click reactivity and cleavage yields in click-to-release

, Authors: Ron Versteegen, Raffaella Rossin, Ivo Filot, Freek Hoeben, Arthur van Onzen, Henk Janssen, Marc Robillard
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-fvjn1-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Nitrous Oxide Production via Nitroxyl by a Multicopper Oxidase from a Nitrifying Archaeon

, Authors: Robert Voland, Hongsen Wang, Hector Abruña, Kyle Lancaster
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-s3hx8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Enantioselective [4π + 2σ] Cycloaddition of Bicyclobutanes with Nitrones

, Authors: Xuan-Ge Zhang, Zi-Yang Zhou, Jia-Xin Li, Jun-Jia Chen, Qi-Lin Zhou
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-4jd9l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phenomenological modeling of electron-hole recombination in promising photo-catalytic magnetic materials

, Authors: Nicholas Harmon, David Kumi
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-573jr
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Metabolic Engineering in Plants: Advancing Crop Productivity and Sustainability through Precision Pathway Manipulation

, Authors: Katie Fan
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-qkkg6
 
Category: Materials Science
,
Working Paper
, Title:

Deciphering the Formation Process of 2D to 3D Halide Perovskite Thin Films

, Authors: Daming Zheng, Karol Vegso, Nada Mrkyvkova, Yuriy Halahovets, Antoine Seyeux, Marie Cresp, Boxue ZHANG, Min Liu, Philippe Marcus, Peter Siffalovic, Thierry Pauporte
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-tl9lx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deoxytrifluoromethylation/Aromatization of Cyclohexan(en)ones to Access Highly Substituted Trifluoromethyl Arenes

, Authors: Pankaj Bhattarai, Mohammed Khalifa Abd El Gaber, Suvajit Koley, Ryan Altman
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-nggx1
 
Category: Materials Chemistry
,
Working Paper
, Title:

DLP printing of non-modified protein-only compositions

, Authors: Ayelet Bunin, Orit Harari-Steinberg, Doron Kam, Tatyana Kuperman, Moran Friedman-Gohas, Bruria Shalmon, Liraz Larush, Shay Ithak Duvdevani, Shlomo Magdassi
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-n59fn-v2
 
Category: Materials Science
,
Review
, Title:

Raman Broad Scans of Glasses with Rare Earth Element (REE) Oxides and their Decomposition with q-BWF Line Shapes

, Authors: Amelia Carolina Sparavigna
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-sfp3b-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exploring Quantum Active Learning for Materials Design and Discovery

, Authors: Maicon Lourenço, Hadi Zadeh-Haghighi, Jiří Hostaš, Mosayeb Naseri, Daya Gaur, Christoph Simon, Dennis Salahub
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-kt165
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Cost competitiveness of blue and green ammonia in future energy markets

, Authors: Carlos Fernandez, Oliver Chapman, Marilyn Brown, Marta Hatzell
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-b38rz
 
Category: Catalysis
,
Working Paper
, Title:

Scaling Relations for Ammonia Oxidation

, Authors: Rachelle Choueiri, Stephen Tatarchuk, Olivia Parker, William Cooper, Leanne Chen
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-n35nl
 
Category: Organic Chemistry
,
Working Paper
, Title:

A double-walled noncovalent carbon nanotube by columnar packing of nanotube fragments

, Authors: Daiki Imoto, Hiroki Shudo, Akiko Yagi, Kenichiro Itami
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-kq19w
 
Category: Physical Chemistry
,
Working Paper
, Title:

Picking and sorting single-transition NMR lines at two fields: unveiling the pure-shift information

, Authors: Diego Carnevale
Version undefined posted 18 July 2024
Posted
Jul 18, 2024
10.26434/chemrxiv-2024-r9tgw
 
Category: Materials Chemistry
,
Review
, Title:

Mastering the Use of Nanoprobes Beamlines for Electrochemistry: The Importance of Tracking Radiation Damage and Exploring Material Heterogeneity

, Authors: Pablo Fernandez, Rafael Vicente, Itamar Neckel
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-phhx1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A universally applicable method for disentangling the effect of individual noncovalent interactions on the binding energy

, Authors: Ahmet Altun, Isaac Francois Leach, Frank Neese, Giovanni Bistoni
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-fg6lj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exfoliation of a Metal-Organic Framework Enabled by Post-Synthetic Cleavage of a Dipyridyl Dianthracene Ligand

, Authors: Madison Logelin, Eric Schreiber, Brandon Mercado, Amymarie Bartholomew
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-rm0rf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring the computational aspects of propylene oligomerization catalysis using Fe2M type trimetallic MOF nodes

, Authors: Rishu Khurana, Valay Agarawal, Cong Liu
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-363tw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sugar characteristics of honey from Abu Dhabi (United Arab Emirates) market

, Authors: Abdullah Siddiqui, Khuloud Khalfan Altaleei, Ahmed Awadh Hatem Al Muharrami, Ali Usama Lashari, Premanandh Jagadeesan
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-4m97l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Classical Density Functional Theory as a Fast and Accurate Method for Adsorption Property Prediction of Porous Materials

, Authors: Vincent Dufour-Décieux, Philipp Rehner, Johannes Schilling, Elias Moubarak, Joachim Gross, André Bardow
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-zz89s-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The photo-isomerization of the cyclononatetraenyl ligand and related rare earth complexes

, Authors: Lucie Pedussaut, Nolwenn Mahieu, Camille Chartier, Thayalan Rajeshkumar, Maxime Tricoire, Iskander Douair, Nicolas Casaretto, Laurent Maron, Gregory Danoun, Gregory Nocton
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-tmcxk-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Regeneration of PFAS-laden Granular Activated Carbon in Modified Supercritical CO2 Extraction

, Authors: Tatiana Didenko, Almond Lau, Anmol L. Purohit, Ji Feng, Brian Pinkard, Mohamed Ateia, Igor V. Novosselov
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-b1rvv-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity Scoring

, Authors: Rasha Atwi, Ye Wang, Simone Sciabola, Adam Antoszewski
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-6wk09
 
Category: Catalysis
,
Working Paper
, Title:

The Effect of Pore Functionality in Multicomponent Covalent Organic Frameworks on Stable Long-term Photocatalytic H2 Production

, Authors: PRASENJIT DAS, Gouri Chakraborty, Jin Yang, Jérôme Roeser, Hüseyin Küçükkeçeci, Anh Dung Nguyen, Michael Schwarze, Jose Gabriel, Christopher Penschke, Shengjun Du, Vincent Weigelt, Islam E. Khalil, Johannes Schmidt, Peter Saalfrank, Martin Oschatz, Jabor Rabeah, Reinhard Schomäcker, Franziska Emmerling, Arne Thomas
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-t696j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The best DFT functional is the ensemble of functionals

, Authors: Yuting Rui, Yuxinxin Chen, Elena Ivanova, Ireneusz Grabowski, Pavlo O. Dral
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-2g7zr
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-Throughput Discovery of Ferrocene Mechanophores with Enhanced Reactivity and Network Toughening

, Authors: Ilia Kevlishvili, Jafer Vakil, David Kastner, Xiao Huang, Stephen Craig, Heather Kulik
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-dsj2g
 
Category: Materials Science
,
Working Paper
, Title:

Probing Cold Sintering-Regulated Interfaces and Integration of Polymer-in-Ceramic Solid-State Electrolytes

, Authors: Bo Nie, Hongtao Sun
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-hghxg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclobutane-linked Nanothreads through Thermal and Photochemically Mediated Polymerization of Cyclohexadiene

, Authors: Morgan Murphy, Bohan Xu, Katie Rank, Sikai Wu, Steven Huss, John Badding, Steven Lopez, Vincent Crespi, Elizabeth Elacqua
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-94t4d
 
Category: Materials Science
,
Working Paper
, Title:

Magnetic – Field Assisted Synthesis of Cobalt Nanowire Aerogels for Tunable Structural, Magnetic, and Electrochemical Properties

, Authors: Rosemary L. Calabro, Malina O. Hatton, Kennedy V. Munz, Alexander D. Ciampa, Timothy J. Lawton, Kelsey M. Healy, Peter H. Chapman, Enoch A. Nagelli, Stephen F. Bartolucci, Joshua A. Maurer, F. John Burpo
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-gsms1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Constrained CASSCF(2,2) Approach to Study Electron Transfer between a Molecule and Metal Cluster

, Authors: Xinchun Wu, Junhan Chen, Joseph Subotnik
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-brh89
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photomediated Hexafluoroisopropoxylation of Unactivated Aryl Halides

, Authors: Brooke Boyden, Sydney Tobin, Natalie Haen, Adia Metz, Cohen Wojnowiak, Trevor Taylor, Alex Cutty, Alex Litza, Isaac Stiles, Nathan Soehner, Alex Oberbroeckling, Nicole Oleary, Hannah Popp, Ian MacKenzie
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-nm3cj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Twist along Central C–C Bonds in a Series of Fully π-Fused Propellanes

, Authors: Kenichi Kato, Kensaku Tanaka, Seina Okada, Tomoya Kaneda, Shunsuke Ohtani, Tomoki Ogoshi
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-t6lg3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comparative analysis of continuous similarity measures for compound identification in mass spectrometry-based metabolomics

, Authors: Hunter Dlugas, Xiang Zhang, Seongho Kim
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-5fm7t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.

, Authors: Amer El-Samman, Stijn De Baerdemacker
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-fmck4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The rate-determining states of Nickel based Heck-Matsuda Reaction can be modulated: Theoretical insights and their synthetic implications

, Authors: Natália Lussari, Carlos R. D. Correia, Ataualpa A. C. Braga
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2022-7bskx-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

MOCOFs: Crystalline porous frameworks based on double extension of metal–organic and covalent organic linkages

, Authors: Kenichi Endo, Stefano Canossa, Fabian Heck, Davide Proserpio, M. Satukbugra Istek, Friedrich Stemmler, Joris van Slageren, Bettina Lotsch
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-135w9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Multi-Reflection Time-of-Flight Analyzer with a Long Focus Lens

, Authors: Hamish Stewart, Dmitry Grinfeld, Aivaras Venckus, Amelia Peterson, Bernd Hagedorn, Robert Ostermann, Eduard Denisov, Matthew Garland, Alexander Wagner, Alexander Makarov, Christian Hock
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-xl3kt
 
Category: Catalysis
,
Working Paper
, Title:

An Evolved Artificial Radical Cyclase Enables the Construction of Bicyclic Terpenoid Scaffolds via an H-Atom Transfer Pathway

, Authors: Dongping Chen, Xiang zhang, Anastassia Vorobieva, Ryo Tachibana, Alina Stein, Roman Jakob, Zhi Zou, Damian Graf, Ang Li, Timm Maier, Bruno Correia, Thomas Ward
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-mcjpn
 
Category: Catalysis
,
Working Paper
, Title:

Nickel Dynamics Switch the Selectivity of CO2 Hydrogenation

, Authors: José Manuel González-Acosta, Albert Sabadell-Rendón, Kamila Kaźmierczak, Florian Euzenat, Nicolas Montroussier, Daniel Curulla-Ferré, Núria López
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-qzrlv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of Monoclonal Antibody Charge Variants under Near-Native Separation Conditions using Nanoflow Sheath Liquid Capillary Electrophoresis-Mass Spectrometry

, Authors: Annika A.M. van der Zon, Alisa Höchsmann, Tijmen S. Bos, Christian Neusüß, Govert W. Somsen, Kevin Jooß, Rob Haselberg, Andrea F.G. Gargano
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-906jf-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic response and charge inversion at polarized gold electrode

, Authors: Linnéa Andersson, Michiel Sprik, Juerg Hutter, Chao Zhang
Version undefined posted 19 July 2024
Posted
Jul 19, 2024
10.26434/chemrxiv-2024-lgdd4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unexpected Two-Stage Swelling of Weak Polyelectrolyte Brushes with Divalent Counterions

, Authors: David Beyer, Christian Holm
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-xxjr1-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Selective depolymerization of polyolefin plastics into olefin monomers on electrified tungsten filament

, Authors: Shijie Yu, Haoyue Li, Sikai Wang, Ning Yan
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-c22p5
 
Category: Chemical Education
,
Working Paper
, Title:

Quantitative Analysis of Atom Economy Using Reaction SMILES: A Computational Approach

, Authors: Simone Baffelli, Samuele Giani
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-rxx1g-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum-classical simulations reveal the photoisomerization mechanism of a prototypical first-generation rotary motor

, Authors: Davide Accomasso, Joanna Jankowska
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-4t9hj
 
Category: Catalysis
,
Working Paper
, Title:

External Acidity as Performance Descriptor in Polyolefin Cracking using Zeolite-Based Materials

, Authors: Sebastian Rejman, Zoé M. Reverdy, Zeynep Bör, Jaap N. Louwen, Carolin Rieg, Joren M. Dorresteijn, Jan-Kees van der Waal, Eelco T. C. Vogt, Ina Vollmer, Bert M. Weckhuysen
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-4fq4v
 
Category: Physical Chemistry
,
Working Paper
, Title:

Non-deterministic Dynamics in η-to-θ Phase Transition of Alumina Nanoparticles

, Authors: Masaya Sakakibara, Minoru Hanaya, Takayuki Nakamuro, Eiichi Nakamura
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-g8tl8-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic Differences between Linear vs Spirocyclic Dialkyldiazirine Probes for Photoaffinity Labeling

, Authors: Jessica O'Brien, Louis Conway, Paramesh Ramaraj, Appaso Jadhav, Jun Jin, Jason Dutra, Parrish Evers, Shadi Masoud, Manuel Schupp, Iakovos Saridakis, Yong Chen, Nuno Maulide, John Pezacki, Christopher am Ende, Christopher Parker, Joseph Fox
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-1csk5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From chemical similarity measures to an unconventional modeling framework: The application of c-RASAR along with dimensionality reduction techniques in a representative hepatotoxicity dataset

, Authors: Arkaprava Banerjee, Kunal Roy
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-b4rln
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 3,3-Disubstituted Thietane Dioxides

, Authors: Peerawat Saejong, Jianing Zhong, Juan J. Rojas, Andrew J. P. White, Chulho Choi, James A Bull
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-6c9kc
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

pKa predictions for arsonic acid derivatives.

, Authors: Miroslava Nedyalkova, Diana Heredia, Marco Lattuada, Joaquín Barroso-Flores
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-lkl5t-v4
 
Category: Materials Chemistry
,
Working Paper
, Title:

High pH and Temperature Tolerant Molecular Mimics of Carbonic Anhydrase Towards Long-Term Carbonate Production in Enzymatic Construction Material

, Authors: Rebecca J. Gilchrist, Peter G. Oni, Nima Rahbar, Suzanne F. Scarlata, Ronald L. Grimm
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-9vl3w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Strategic Fluorination to Achieve a Potent, Selective, Metabolically-Stable, and Orally-Bioavailable Inhibitor of CSNK2.

, Authors: Han Wee Ong, Xuan Yang, Jeffery Smith, Sharon Taft-Benz, Stefanie Howell, Rebekah Dickmander, Tammy Havener, Marcia Sanders, Jason Brown, Rafael Couñago, Edcon Chang, Andreas Krämer, Nathaniel Moorman, Mark Heise, Alison Axtman, David Drewry, Timothy Willson
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-7cqhw
 
Category: Catalysis
,
Working Paper
, Title:

A Genetically Encoded Thiophenol Recruits Noble Metals for Designer Enzymes

, Authors: Mathijs J. Veen, Friso S. Aalbers, Henriëtte J. Rozeboom, Andy-Mark W. H. Thunnissen, Daniel F. Sauer, Gerard Roelfes
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-hgp3j
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unconventional charge compensation mechanism for proton insertion in aqueous Zn-ion batteries

, Authors: Jiwei Wang, Heran Huang, Linna Qiao, Haonan Wang, Krystal Lee, Guangwen Zhou, Hao Liu
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-k0sss
 
Category: Catalysis
,
Working Paper
, Title:

On the Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111)

, Authors: Elias Diesen, Alexandra M. Dudzinski, Karsten Reuter, Vanessa Jane Bukas
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-7jj5n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Using Chemical Substitution to Engineer Photomechanical Cinnamalmalononitrile Crystals

, Authors: Thomas J. Gately, Cody J. Perry, Sophie Weiss, Kevin Lam, Imadul Islam, Mohammed N. Almtiri, Veronica Carta, Gregory J. O. Beran, Rabih O. Al-Kaysi, Christopher J. Bardeen
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-cs31x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Description of ion properties using molecular orbital energy levels

, Authors: Sergey V. Doronin
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-xntct
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Bulk vs. Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co- Design

, Authors: Matthew Witman, Kriston Brooks, Samuel Sprik, Brandon Wood, Tae Wook Heo, Keith G. Ray, L. E. Klebanoff, Austin Acosta, Vitalie Stavila, Mark D. Allendorf
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-951r7
 
Category: Materials Science
,
Working Paper
, Title:

Controlling grain boundary segregation to tune the conductivity of ceramic proton conductors

, Authors: Moritz Kindelmann, Ivan Povsturgar, Severin Kuffer, Dylan Jennings, Julian N. Ebert, Moritz L. Weber, M. Pascal Zahler, Sonia Escolantico, Laura Almar, Jose M. Serra, Payam Kaghazchi, Martin Bram, Wolfgang Rheinheimer, Joachim Mayer, Olivier Guillon
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-svz4w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular alloying drives valence change in a van der Waals antiferromagnet

, Authors: Frédéric Aribot, Laura Voigt, Maja A. Dunstan, Wenjie Wan, James N. McPherson, Mariusz Kubus, Nathan J. Yutronkie, Charles J. McMonagle, Marco Coletta, Anna S. Manvell, Anton Viborg, Siena Wong, Kirstine A. Stampe, Volodymyr Baran, Anatoliy Senyshyn, Manh Duc Le, Helen C. Walker, Amit Chanda, Felix Trier, Nini Pryds, Fabrice Wilhelm, Michael R. Probert, Niels B. Christensen, Euan K. Brechin, Andrei Rogalev, Kasper S. Pedersen
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-rlsf8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AlzyFinder Platform: A web-based tool for machine-learning based virtual screening and network pharmacology

, Authors: Jessica Valero-Rojas, Camilo Ramírez, Laura Pacheco-Paternina, Paulina Valenzuela-Hormazabal, Paula Santana, Janneth González, Tatiana Gutiérrez-Bunster, Alejandro Valdés-Jiménez, David Ramírez
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-2h0fw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Principled Approach for Computing Free Energy on Perturbation Graphs with Cycles

, Authors: Xinqiang Ding, John Drohan
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-nkjwc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spectroscopic Signatures of Phonon Character in Molecular Electron Spin Relaxation

, Authors: Nathanael Kazmierczak, Paul Oyala, Ryan Hadt
Version undefined posted 22 July 2024
Posted
Jul 22, 2024
10.26434/chemrxiv-2024-212sp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Taming Tethered Nitreniums for Alkene Functionalization Reactions

, Authors: Shyam Sathyamoorthi, Raju Silver, Appasaheb Nirpal
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-xbhb9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Theoretical Insight into the Fluorescence Spectral Tuning Mechanism: A Case Study of Flavin-dependent Bacterial Luciferase

, Authors: Xiaodi Fu, WENWEN DIAO, Yanling Luo, Yajun Liu, Zhanfeng Wang
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-dfv2d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Correlated Flat-bottom Elastic Network Model for Improved Bond Rearrangement in Reaction Paths

, Authors: Shin-ichi Koda, Shinji Saito
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-4vrx9-v2
 
Category: Catalysis
,
Working Paper
, Title:

Photoredox autocatalysis: towards a library of generally applicable reductive photocatalysts

, Authors: Jaspreet Kaur, Mark John P. Mandigma, Nakul Bapat, Joshua Philip Barham
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-16879
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development and application of an advanced percolation model for pore network characterization by physical adsorption

, Authors: Jakob Söllner, Alexander Neimark, Matthias Thommes
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-h9zlm-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C14H30

, Authors: Joel Bowman, Chen Qu, Paul Houston, Thomas Allison, Barry Schneider
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-jrfxj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploring Potential Coplanar Chiral Bipyridine Ligands for Asymmetric Catalysis

, Authors: Zhenhua Gu, Han Yang, Xiaojie Sun, Zhen Chen, Chenming Jiang, Longhui Duan
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-5bmkr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

, Authors: Fabrizio Mastrolorito, Fulvio Ciriaco, Maria Vittoria Togo, Nicola Gambacorta, Daniela Trisciuzzi, Cosimo Damiano Altomare, Nicola Amoroso, Francesca Grisoni, Orazio Nicolotti
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-tm7n6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking

, Authors: Guzel Minibaeva, Pavel Polishchuk
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-fpzqb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identify structures underlying out-of-equilibrium reaction networks with random graph analysis

, Authors: Albert Wong, Éverton da Cunha, Yanna Kraakman, Dmitrii Kriukov, Thomas van Poppel, Clara Stegehuis
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-brsrx-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Filling the gap in LogP and pK_a evaluation for saturated fluorine-containing derivatives with machine learning

, Authors: Oleksandr Gurbych, Petro Pavliuk, Dmytro Krasnienkov, Oleksandr Liashuk, Kostiantyn Melnykov, Oleksandr Grygorenko
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-t9qbd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical mediated deoxygenative alkynylation of Heterocyclic N-oxides under ball milling

, Authors: Ajay Kumar Dhiya, Manpreet Kaur, Anuj Sharma
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-4nnkt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Utilizing Reanalysis Datasets to Improve the Performance of Low-Cost Air Sensors in the Global South

, Authors: Michael R Giordano, Matthias Beekmann, Emmanuel Appoh, Allison Hughes, Michael J Gatari, James Nimo, Moses N Njeru, Stuart Piketh, Albert Presto, Nyaga Waiguru, Daniel M. Westervelt, R Subramanian
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-j5dcn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Elucidating Binding Selectivity in Cyclin-Dependent Kinases (CDKs) 4, 6, and 9: Development of Highly Potent and Selective CDK4/9 Inhibitors

, Authors: Chenran Jiang, Yuxin Ye, Wei Kang, Jinglei Yang, Zhipeng He, Qixiong Cao, Chenshan Lian, Yajie Xing, Qianqian Yang, Juan Zhao, Shuqiong Pan, Meixi Feng, Chunli Song, Zhihong Liu, Rui Wang, Feng Yin, Yun-Dong Wu, Jiean Chen, Yong Huang
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-28hnn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic Silylation of Aryl Alkynoates: Synthesis of Silylated Coumarins

, Authors: SERMADURAI SELVAKUMAR, Ravikumar Ladumor, Sourav Samanta
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-zz2r0
 
Category: Catalysis
,
Working Paper
, Title:

NaHCO3 AS CO2 SOLID SURROGATE FOR CARBOXYLATION REACTIONS UNDER MECHANOCHEMICAL CONDITIONS

, Authors: Francesco Mele, Andrea Aquilini, Ana Maria Constantin, Francesco Pancrazzi, Lara Righi, Andrea Porcheddu, Raimondo Maggi, Daniele Alessandro Cauzzi, Giovanni Maestri, Elena Motti, Luca Capaldo, Nicola Della Ca'
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-zm9fw
 
Category: Materials Science
,
Working Paper
, Title:

Advancing the Prediction of 3D Printability for Polymer Nanocomposites

, Authors: Burcu Ozdemir, Miguel Hernández-del-Valle, Maggie Gaunt, Christina Schenk, Lucía Echevarría-Pastrana, Juan Pedro Fernandez-Blazquez, De-Yi Wang, Maciej Haranczyk
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-33788
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Activation and Fixation of Atmospheric CO2 Through a 1,2,3-Triazole-based Mesoionic Carbene-Boron Adduct

, Authors: Maren Neubrand, Jessica Stubbe, Richard Rudolf, Robert Walter, Maite Nößler, Biprajit Sarkar
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-5w7nc
 
Category: Energy
,
Working Paper
, Title:

Experimental and Computational Analysis of Slurry-Based Manufacturing of Solid-State Battery Composite Cathode

, Authors: Mohammed Alabdali, Franco Zanotto, Benoit Notredame, Virginie Viallet, Vincent Seznec, Alejandro A. Franco
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-hfc9r
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Uranium(III) and uranium(IV) meta-terphenyl thiolate complexes

, Authors: Benjamin Réant, John Seed, George Whitehead, Conrad Goodwin
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-x2dlc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Identification of deactivation mechanisms by periodic transient kinetic method

, Authors: Max Gäßler, Robert Güttel, Jens Friedland
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-2fqn7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In the quest of chemical probes for MBD2: nucleoside and dimer analogues of 5-methylcytosine interact with hMBD2

, Authors: Jean Contreras, Sophie Vichier-Guerre, Laurence Dugué, Fréderic Bonhomme, Corinne Jallet, Minh-Ha Nguyen, Bruno Vitorge, J. Iñaki Guijarro, Paola Barbara Arimondo
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-mtmjn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

(Pyridyl)-Aminotriazoles as Versatile Synthetic Synthons: Amido Complexes, “Normal” Triazole-Based Imines and Metallo Mesoionic Imines

, Authors: Richard Rudolf, Biprajit Sarkar
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-qptvc
 
Category: Energy
,
Working Paper
, Title:

Machine Learning-Driven Optimization of Gas Diffusion Layer Microstructure for PEM Fuel Cells

, Authors: Rashen Lou Omongos, Diego Galvez-Aranda, Franco Zanotto, Andras Vernes, Alejandro A. Franco
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-z8mhr
 
Category: Materials Chemistry
,
Review
, Title:

Polycyclization decorated organoboron emitters with hetero[8]helicenes electronic structure for highly-efficient and stable narrowband circularly polarized electroluminescence

, Authors: Chenglong Li, Jianping Zhou, Hengyi Dai, Meng Li, Dongdong Zhang, Lian Duan
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-qrxm7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Strength of London dispersion forces in organic structure directing agent – zeolite assemblies

, Authors: Karima Ata, Tzonka Mineva, Bruno Alonso
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-047bl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

, Authors: Antoine Lacour, Hamza Ibrahim, Andrea Volkamer, Anna K. H. Hirsch
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-17k46
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photothermal Conversion Recycling of Commercial Polystyrene Plastic

, Authors: Sewon Oh, Hanning Jiang, Liat Kugelmass, Erin Stache
Version undefined posted 23 July 2024
Posted
Jul 23, 2024
10.26434/chemrxiv-2024-77sm0
 
Category: Energy
,
Working Paper
, Title:

Carbon-Binder-Domain porosity extraction through lithium-ion battery electrode impedance data

, Authors: Sergio Pinilla, Franco Zanotto, Diana Zapata-Dominguez, Tomas Garcia, Alejandro A. Franco
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-xh80q
 
Category: Catalysis
,
Working Paper
, Title:

Coordination environments of platinum single atom catalysts from NMR fingerprints

, Authors: Jonas Koppe, Alexander V. Yakimov, Domenico Gioffrè, Marc-Eduard Usteri, Thomas Vosegaard, Guido Pintacuda, Anne Lesage, Andrew J. Pell, Sharon Mitchell, Javier Pérez-Ramírez, Christophe Copéret
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-gf7qp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Applying Marcus Theory to Describe Photoluminescent Intermittency and Temperature Dependent Emission in CdTe Nanoplatelets

, Authors: Xuanheng Tan, Tasnim Ahmed, Linus Murphy, Belle Coffey, Justin Caram
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-zcggj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chain-Growth Synthesis of Extensively Cross-Conjugated Polyenes via Strained [3]Cumulenes

, Authors: Zi-Yuan Wang, Yi-Ze Xu, Zhanpeng Cui, Jia-Yu Lu, Yu-Qing Zheng, Rong Zhu
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-b590w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Single-Point Grand Potential and Nuclear Derivatives of Finite-Temperature Kohn-Sham Density-Functional Theory

, Authors: Yichi ZHANG, Ka Lok Chan, Fu Kit Sheong
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2023-gp81w-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Geometry Optimization using the Frozen Domain and Partial Dimer Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark, and Application for Ligand-Binding Site of Proteins

, Authors: Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-t9m7z
 
Category: Catalysis
,
Working Paper
, Title:

Adsorbate Resonance Induces Water-Metal Bonds in Electrochemical Interfaces

, Authors: Marcus Frahm Nygaard, Martin L. S. Nielsen, Jan Rossmeisl
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-wwgx3
 
Category: Materials Science
,
Working Paper
, Title:

Diffusion-programmed catalysis in nanoporous material

, Authors: Suvendu Panda, Tanmoy Maity, Arun Kumar Manna, Ritesh Haldar
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-dwftp-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Imaging and quantifying the biological uptake and distribution of nanoplastics using a dual-functional model material

, Authors: Mingjiu Liu, Anupam Das, Nubia Zuverza-Mena, Jason White, Huiyuan Guo
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-zt155-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Twisted Chromophore that Powers a Fluorescent Protein Chloride Sensor

, Authors: Cheng Chen, Vishaka Pathiranage, Whitney Ong, Sheel Dodani, Alice Walker, Chong Fang
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-6qxsx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Identification of a privileged scaffold for inhibition of sterol transport proteins through the synthesis and ring distortion of diverse, pseudo-natural products

, Authors: Frederik Simonsen Bro, Laura Depta, Nienke Dekker, Hogan Bryce-Rogers, Kaia Præstegaard, Tino Petersson, Thomas Whitmarsh-Everiss, Mariusz Kubus, Luca Laraia
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-mrdg3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A BODIPY-Containing Covalent Organic Framework as a Highly Porous Photosensitizer for Environmental Remediation and Pollutants Adsorption

, Authors: Roberto Sánchez-Naya, Florian Beuerle
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-7f8sn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

From Hydrocarbons to Highly Functionalized Molecules in a Single Measurement: Comprehensive Analysis of Complex Gas Mixtures by Multi-Pressure Chemical Ionization Mass Spectrometry

, Authors: Aleksei Shcherbinin, Henning Finkenzeller, Jyri Mikkilä, Jussi Kontro, Netta Vinkvist, Juha Kangasluoma, Matti Rissanen
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-q1k6s
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching Softness of Polymer Microgels Employing Atomic Force Microscopy

, Authors: M. Friederike Schulte, Simon Schog, Steffen Bochenek, Timon Kratzenberg, Michael Schröder, Walter Richtering
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-t0fgj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Metal doping of halide perovskite nanocrystals under ambient conditions

, Authors: Zachary A. VanOrman, Mateo Cárdenes Wuttig, Antti-Pekka M. Reponen, Taek-Seung Kim, Claire E. Casaday, Dongtao Cui, Christian Reece, Sascha Feldmann
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-t4qhs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-Induced Photochemical Opening of Ferrocene[6]cycloparaphenylene: Uncaging of Fe2+ with Visible Light

, Authors: Remigiusz Kręcijasz, Juraj Malinčík, Simon Mathew, Peter Štacko, Tomáš Šolomek
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-pj99z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reductive amination of carbonyl C–C bonds enables formal nitrogen insertion

, Authors: Charis Amber, Lucas Goettemann, Ryan Steele, Timothée Petitjean, Richmond Sarpong
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-z8lw3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Finding non-fluorinated alternatives to fluorinated gases used as refrigerants

, Authors: Juliane Glüge, Katharina Breuer, Armin Hafner, Christian Vering, Dirk Müller, Ian T. Cousins, Rainer Lohmann, Gretta Goldenman, Martin Scheringer
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-kkjwj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DEL+ML paradigm for actionable hit discovery – a cross DEL and cross ML model assessment.

, Authors: Sumaiya Iqbal, Wei Jiang, Eric Hansen, Tonia Aristotelous, Shuang Liu, Andrew Reidenbach, Cerise Raffier, Alison Leed, Chengkuan Chen, Lawrence Chung, Eric Sigel, Alex Burgin, Sandy Gould, Holly Soutter
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-2xrx4
 
Category: Energy
,
Working Paper
, Title:

Digital Twin for Chemical Sciences (DTCS): A Blueprint for Digitizing Chemical Characterization

, Authors: Jin Qian, Asmita Jana, Siddarth Menon, Andrew Bogdan, Rebecca Hamlyn, Johannes Mahl, Ethan J. Crumlin
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-4563v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

31P NMR chemical shift anisotropy in paramagnetic lanthanide phosphide complexes

, Authors: Jack Baldwin, Katherine Bonham, Toby Thompson, Gemma Gransbury, George Whitehead, Inigo Vitorica-Yrezabal, Daniel Lee, Nicholas Chilton, David Mills
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-q2v5h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Survival of fragmentated BO4 units in highly modified rare-earth-rich borate glasses

, Authors: Shunta Sasaki, Atsunobu Masuno, Yutaka Yanaba, Hiroyuki Inoue, Takahiro Ohkubo
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-4mzvb
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Peculiar EPR Spectra of P1 Centers at High Magnetic Fields

, Authors: Orit Nir-Arad, Eyal Laster, Mais Daksi, Nurit Manukovsky, Ilia Kaminker
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-tct9g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocages Made to Order: Late-Stage Caging Protocol Enables Anti-Cancer Control with Near-Infrared Light

, Authors: Marina Russo, Dominika Zielinska, Katarzyna Hanc, Andrea Ramundo, Delia Meier, Attila Szabo, Peter Stacko
Version undefined posted 24 July 2024
Posted
Jul 24, 2024
10.26434/chemrxiv-2024-2t8hw
 
Category: Nanoscience
,
Working Paper
, Title:

Chiral Symmetry Breaking in Colloidal Metal Nanoparticle Solutions by Circularly Polarized Light

, Authors: Monika Ghalawat, Daniel Feferman, Lucas Besteiro, Wanting He, Artur Movsesyan, Jesus Valdez, Audrey Moores, Zhiming Wang, Dongling Ma, Alexander Govorov, Gil Markovich
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-df783
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Estimation of ligand binding free energy using multi-eGO.

, Authors: Bruno Stegani, Emanuele Scalone, Fran Bacic Toplek, Thomas Lohr, Stefano Gianni, Michele Vendruscolo, Riccardo Capelli, Carlo Camilloni
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-jcmgc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational Deformations Triggered in B-DNA Dodecamer due to Major & Minor Groove Binders: Insights from QM & QM/MM Calculations

, Authors: Anwesh Pandey, Suresh Kumar, Ruchi Mishra, Anil Kumar Yadav
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-7zl6t
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Variable-Area Sensor Permits Near-Continuous Multi-Point Measurements of Aqueous Biological and Chemical Analytes

, Authors: Liza White, Jordan Miner, Luke McKinney, Lindsay Pierce, Anna Folley, Ariel Larrabee, Lea Scrapchansky, Wyatt Fessler, Manisha Choudhary, Manoj Kamalanathan, Ramin Pouria, Saman Zare, Emma Perry, Sheila Edalatpour, Onur Apul, Caitlin Howell
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-fz42r-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Hydride as a Leaving Group in Nucleophilic Aromatic Substitution

, Authors: Stanislav Melnikov, Donghun Hwang, Bohyun Park, Martin Lutz, Mu-Hyun Baik, Daniel L. J. Broere
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-mttp6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comparing parameterized and self-consistent approaches to ab initio cavity quantum electrodynamics for electronic strong coupling

, Authors: Ruby Manderna, Nam Vu, Jonathan Foley
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-4xc02-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uncovering Chemical Homology of Superheavy Elements: A Close Look at Astatine

, Authors: Yuriy Demidov, Alexander Shalaevsky, Alexander Oleynichenko, Alexander Rusakov
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-6nl51-v3
 
Category: Energy
,
Working Paper
, Title:

Role of grain-level chemo-mechanics in composite cathode degradation of solid-state lithium batteries

, Authors: Chuanlai Liu, Franz Roters, Dierk Raabe
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-2h7kn-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Diverse Quantum Interference Regime in Intramolecular Singlet Fission Chromophores with Thiophene-Based Linkers

, Authors: Jonghwan Lee, Sungsik Eom, Hyungjun Kim
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-hk43q-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Advanced Control in Truncated Silver Nanoplate Synthesis: Tunable Size, Thickness, and Plasmonic Properties

, Authors: Adrián Fernández-Lodeiro, Carlos Fernández-Lodeiro, Silvia Nuti, Ignacio Pérez-Juste, Isabel Pastoriza-Santos, Jorge Pérez-Juste, Enrique Carbo-Argibay, José Luís Capelo, Carlos Lodeiro, Javier Fernández-Lodeiro
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-4xbg8-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Auger-excited Photoluminescence from Gold Nanoflowers

, Authors: Wouter Koopman, Jan Kutschera, Felix Stete, Matias Bargheer
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-fc23q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Synthesis of Silver Nanoparticles using Narcissus Leaf Extract: A Green and Rapid Approach

, Authors: Umme Salma, Saria Nasir
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-m2896
 
Category: Nanoscience
,
Working Paper
, Title:

Combining high X-ray energy photon-in photon-out spectroscopies and X-ray scattering to experimentally assess the emergence of electronic- and atomic structure of ZnS nanorods

, Authors: Lars Klemeyer, Tjark L. R. Gröne, Cecilia A. Zito, Olga Vasylieva, Melike Gumus Akcaalan, Sani Y. Harouna-Mayer, Francesco Caddeo, Torben Steenbock, Sarah-Alexandra Hussak, Jagadesh Kopula Kesavan, Ann-Christin Dippel, Xiao Sun, Andrea Köppen, Viktoriia A. Saveleva, Surender Kumar, Gabriel Bester, Pieter Glatzel, Dorota Koziej
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-qflhf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and characterization of solvated lanthanide(II) bis(triisopropylsilyl)phosphide complexes

, Authors: Jack Baldwin, Adam Brookfield, George Whitehead, Louise Natrajan, Eric McInnes, Meagan Oakley, David Mills
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-3m17t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fluorogenic detection of cyanide ions in pure aqueous media through intramolecular crossed-benzoin reaction: limitations unveiled and possible solutions

, Authors: Vincent GAUMERD, Yoan CAPELLO, Quentin BONNIN, Pierre-Yves RENARD, Anthony ROMIEU
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-0b4vd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Near Infra-Red Irradiation for Warming-up Mechanosynthesis

, Authors: Joao Tanepau, Hafsa Bonnaanaa, Angèle Macé, Arthur Guérin, Philibert Lenormand, Frédéric Lamaty, Julien Pinaud, Xavier Bantreil
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-4dtdt
 
Category: Nanoscience
,
Working Paper
, Title:

How Hot Plasmonic Heating Can Be: Phase Transition and Melting of P25 TiO2 from Plasmonic Heating of Au Nanoparticles

, Authors: Weigang Lu, Rohil Kayastha, Blake Birmingham, Bernd Zechmann, Zhenrong Zhang
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-ft067
 
Category: Catalysis
,
Working Paper
, Title:

Chiral N-Hydroxyalkyl Pyrid-2-ylidenes: a new class of ligand for Copper-Catalyzed Asymmetric Allylic Alkylation

, Authors: Dylan Bouëtard, Ziyun Zhang, Thomas Vives, Marie Cordier, Luigi Cavallo, Lucie Jarrige, Laura Falivene, Marc MAUDUIT
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-94zjd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Aryl-fused Bicyclo[3.1.1]heptanes (BCHeps) and Validation as Naphthyl Bioisosteres

, Authors: Aidan Kerckhoffs, Maud Tregear, Pol Hernandez-Llado, Massimiliano Runfola, Holly Shearsmith, Nils Frank, Sarah Squire, Lee Moir, Kirsten Christensen, Fernanda Duarte, Kay Davies, Angela Russell
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-t0t94
 
Category: Chemical Education
,
Working Paper
, Title:

Extracting Students’ Understanding of Kinetics and Thermodynamics for Reactions Involving Enolates

, Authors: Charles T. Cox Jr., Mitch Rivers, Thomas Locascio, Benjamin Yacht, Jason Liang-Lin, Sean Gao, Taylor Outlaw
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-z6zkh
 
Category: Materials Chemistry
,
Working Paper
, Title:

A water playground for re-assembly from fibrils to plates

, Authors: Simone Adorinni, Marina Kurbasic, Ana Maria Garcia, Slavko Kralj, Ottavia Bellotto, Erica Scarel, Paolo Pengo, Rita De Zorzi, Michele Melchionna, Attilio Vargiu, Silvia Marchesan
Version undefined posted 25 July 2024
Posted
Jul 25, 2024
10.26434/chemrxiv-2024-qv3n6
 
Category: Materials Science
,
Working Paper
, Title:

What can chemical bonding tell us about photoinduced self-healing reactions in inorganic semiconductors? Insight from Bismuth-Antimony Selenide

, Authors: Anchal Vashishtha, Subila KB, Yaniv Dror, Jitendra Kumar, Priyakumari CP, Eran Edri
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-b74fc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Non-concerted Alkyne Insertion in Au(I) Acetylides: Influence of the Nuclearity

, Authors: Juan Cayuela-Castillo, Francisco José Fernández-de-Córdova, Israel Fernández, Pablo Rios
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-j10kv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Lead(II) Substituted Triplet Carbene

, Authors: Fabian Dankert, Julian Messelberger, Abinash Swain, Ugo Authesserre, David Scheschkewitz, Bernd Morgenstern, Dominik Munz
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-64knm
 
Category: Nanoscience
,
Working Paper
, Title:

Expanding Chemical Space in the Synthesis of Gold Bipyramids

, Authors: Ana Sánchez-Iglesias, Marek Grzelczak
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-w5wtb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photoresponsive Organic Cages – Computationally Driven Discovery of Azobenzene-Derived Organic Cages

, Authors: Michael Brand, Hamish Trowell, James Pegg, Jake Greenfield, Magdalena Odaybat, Marc Little, Peter Haycock, Nicola Rankin, Matthew Fuchter, Kim Jelfs, Andrew Cooper, Rebecca Greenaway
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-cvtpb
 
Category: Nanoscience
,
Working Paper
, Title:

Coloring Tetrahedral Semiconductors: Synthesis and Photoluminescence Enhancement of Ternary II-III2-VI4 Colloidal Nanocrystals

, Authors: Md Riad Sarkar Pavel, Yunhua Chen, Anuluxan Santhiran, Eunbyeol Gi, Kerly Ochoa-Romero, Gordon Miller, Gonzalo Guirado, Aaron Rossini, Javier Vela
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-200wq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Flash Separation of Metals by Electrothermal Chlorination

, Authors: Bing Deng, Shichen Xu, Lucas Eddy, Jaeho Shin, Yi Cheng, Carter Kittrell, Khalil JeBailey, Justin Sharp, Long Qian, Shihui Chen, James Tour
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-hb013
 
Category: Physical Chemistry
,
Working Paper
, Title:

17O NMR spectroscopy reveals CO2 speciation and dynamics in hydroxide-based carbon capture materials.

, Authors: Benjamin Rhodes, Lars Schaaf, Mary Zick, Suzi Pugh, Jordon Hilliard, Shivani Sharma, Casey Wade, Gabor Csanyi, Phillip Milner, Alex Forse
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-c0vmg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Non-Canonical Tryptophan Synthesis Enabled by Larock Umpolung

, Authors: Jonathan Z. Huang, Vanessa Y. Ying, Mohammad R. Seyedsayamdost
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-7bgzg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Pyrrolidine-2-ylidenes from Isoxazolines and Allenes

, Authors: Dylan Keane, Guanqun Zhang, Abdullah Alshreimi, Donald Wink, Laura Anderson
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-v9kl5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Physico-chemical principles of AC electrosynthesis: reversible reactions

, Authors: Yong Rui Poh, Yu Kawamata, Joel Yuen-Zhou
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-wf113-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Generalized Theory of the Chemical Kinetics from Statistical Mechanics

, Authors: Benedikt Axel Brandes
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-3d3fp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Integrated Graph-Based Models Unveil Carbonic Anhydrase VIII, X, XI Expression in Cancer and Neurological Diseases

, Authors: Ashok Aspatwar, Rajarshi Ray, Ratul Bhowmik, Seppo Parkkila
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-14xcz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Peptide-Based Hepatitis B Virus Capsid Inhibitors Based on the Viral Core Protein

, Authors: Kazutoshi Kawahara, Junko Fujimoto, Sayuri Takeo, Kohei Sato, Kenji Nakashima, Nobuyuki Mase, Masaru Yokoyama, Tetsuro Suzuki, Tetsuo NARUMI
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-p5jb1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ab Initio Molecular Dynamics Study of Trivalent Rare Earth Rich Borate Glasses: Structural Insights and Formation Mechanisms

, Authors: Takahiro Ohkubo, Syunta Sasaki, Atsunobu Masuno, Eiji Tsuchida
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-qjtnf
 
Category: Energy
,
Working Paper
, Title:

Raman Spectroscopy Measurements Support Disorder-driven Capacitance in Nanoporous Carbons

, Authors: Xinyu Liu, Jaehoon Choi, Zhen Xu, Clare Grey, Simon Fleischmann, Alexander Forse
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-kwnrh-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simple and effective descriptor for measuring the nonlinear optical responses of atomic clusters

, Authors: Quanjie Zhong
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-b7vz3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MAIGRET: a CRISPR-based immunoassay that employs antibody-induced cell-free transcription of CRISPR guide RNA strands

, Authors: Francesca Miceli, Sara Bracaglia, Daniela Sorrentino, Alessandro Porchetta, Simona Ranallo, Francesco Ricci
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-cdqld
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Active Redox-Driven Photoselective Self-Organization

, Authors: ALESSANDRO ALIPRANDI, Dario Alessi, Luca Morgan, Elisa Pelorosso, Claudia Graiff
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-6b2nh
 
Category: Catalysis
,
Working Paper
, Title:

Two-step Tandem Electrochemical Conversion of Oxalic Acid and Nitrate to Glycine

, Authors: Yuan-Zi Xu, Daniel Abbott, Lok Nga Poon, Victor Mougel
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-4mv0v
 
Category: Nanoscience
,
Working Paper
, Title:

Cooling-Induced Order-Disorder Phase Transition in CsPbBr3 Nanocrystal Superlattices

, Authors: Umberto Filippi, Stefano Toso, Matteo Zaffalon, Andrea Pianetti, Sergio Marras, Luca Goldoni, Francesco Meinardi, Sergio Brovelli, Dmitry Baranov, Liberato Manna
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-5q319
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Generation of Dual-Target Compounds Using a Transformer Chemical Language Model

, Authors: Sanjana Srinivasan, Jürgen Bajorath
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-8qj17
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Enantioselective Organocatalysis with Bidentate Halogen Bond Donors

, Authors: Julian Wolf, Meghana Poliyodath Mohanan, Revannath Sutar, Elric Engelage, Stefan M. Huber
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-2c5j2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atomistic Simulations Reveal Crucial Role of Metal Ions for Ligand Binding in Gd-I Riboswitch

, Authors: Leon Franke, Christoph Globisch, Mehmet Can Karakurt, Theresa Stephan, Christine Peter
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-21kld
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantifying Stern Layer Water Alignment Prior to and During the Oxygen Evolution

, Authors: Raiden Speelman, Franz Geiger
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2023-m9d1z-v4
 
Category: Catalysis
,
Working Paper
, Title:

Activation energy measurements to determine metabolic bottlenecks of a bioelectrochemical system studied using microfluidics and the Arrhenius equation

, Authors: Nastaran Khodaparastasgarabad, Manon Couture, Jesse Greener
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-gwg06
 
Category: Physical Chemistry
,
Working Paper
, Title:

Diffusion power spectra as a window into dynamic materials architecture

, Authors: Sophia Fricke, Mia Salgado, Shira Haber, Mutian Hua, Jeremy Demarteau, Ah-Young Song, Brett Helms, Jeffrey Reimer
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-7859s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An in vitro one pot synthetic biology approach to emulating Golgi O-glycosylation divergence in MUC1 and tumor associated MUC1

, Authors: Abdullateef Nashed, Kevin Naidoo
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-bq9ct
 
Category: Catalysis
,
Working Paper
, Title:

Tuning the macroligand environment of a solid ruthenium phosphine catalyst for the hydrogenation of CO2 to formate

, Authors: Arne Nisters, Nils Heim, Marcus Rose
Version undefined posted 26 July 2024
Posted
Jul 26, 2024
10.26434/chemrxiv-2024-x6q6d
 
Category: Physical Chemistry
,
Review
, Title:

Electric fields at solid-liquid interfaces: Insights from molecular dynamics simulation

, Authors: Julia Nauman, Dylan Suvlu, Adam Willard
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-kcx5x
 
Category: Materials Science
,
Working Paper
, Title:

Synthetic superstructures showing polymorphism, coherent responsiveness, and parallel reactions in phase separation

, Authors: Priyadarshi Ranjan, Moussa Diame Faye Diouf, Aswin Asaithambi, Iyyappa Rajan Panneerselvam, Yan Wang, Liberato Manna, Mauro Gemmi, Ilka Kriegel
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-rj0m2-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Microplastic particles contain ice nucleation sites that can be inhibited by atmospheric aging

, Authors: Teresa M. Seifried, Sepehr Nikkho, Aurelio Morales Murillo, Lucas J. Andrew, Edward R. Grant, Allan K. Bertram
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-k0sgz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correcting dispersion corrections with density-corrected DFT

, Authors: Minhyeok Lee, Byeongjae Kim, Mingyu Sim, Mihira Sogal, Youngsam Kim, Hayoung Yu, Kieron Burke, Eunji Sim
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-jrfqg-v2
 
Category: Catalysis
,
Working Paper
, Title:

General and Versatile Synthesis of Highly Recyclable Chiral Phosphoric Acid Organocatalysts

, Authors: Aitor Maestro, Sándor Ötvös, Gerald Auer, Oliver Kappe
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-nqkmn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Secondary Cationic Interaction Driven Substrate Ligand Affinity for Pd(II)-Catalyzed Enantioselective C-H Activation of Ferrocenyl Amines

, Authors: Devendra Parganiha, Raviraj Ananda Thorat, Ashwini Dilip Dhumale, Yagya Dutt Upadhyay, Raushan Kumar Jha, Saravanan Raju, Sangit Kumar
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-zm3t1-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

NGT: Generative AI with Synthesizability Guarantees Identifies Potent Inhibitors for a G-protein Associated Melanocortin Receptor in a Tera-scale vHTS Screen

, Authors: Saulo de Oliveira, Aryan Pedawi, Victor Kenyon, Henry van den Bedem
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-fz37h-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Realization of extreme nonstoichiometry in gadolinium aluminate garnet phosphors by nonequilibrium synthesis

, Authors: Xue Fang, Victor Castaing, Ana Becerro, Weiwei Cao, Emmanuel Veron, Didier Zanghi, Matthew Dyer, Cécile Genevois, Mathieu Allix, Michael Pitcher
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-1s1wc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Water-soluble aromatic nanobelt with unique cellular internalization

, Authors: Konstantin Günther, Hideya Kono, Hiroki Shudo, Reika Isoda, Masayoshi Nakamura, Akiko Yagi, Kazuma Amaike, Kenichiro Itami
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-vv4nb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

De novo determination of fucose linkages in N-glycans and the unusual N-glycans in bee venom

, Authors: Jien-Lian Chen, Hsien-Wei Tseng, Chun-Cheng Lin, Chi-Kung Ni
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-hkj8k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Xanthopinacol Boronate: A Robust, Photochemically Assembled and Cleavable Boronic Ester for Orthogonal Chemistry

, Authors: David Heard, Martin Lessard, Dennis Hall
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-r809t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm

, Authors: Eduarda Sangiogo Gil, Markus Oppel, Jakob S. Kottmann, Leticia González
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-dkv5r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytical Derivative Approaches for Vibro-Polaritionic Structures and Properties

, Authors: Xunkun Huang, WanZhen Liang
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-njsd9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bioorthogonal chemical engineering of rAAV capsid: Advancing gene therapy targeting using proteins

, Authors: Maia Marchand, Sébastien Depienne, Mohammed Bouzelha, Karine Pavageau, Roxane Peumery, Denis Loquet, Dimitri Alvarez-Dorta, Mickaël Guilbaud, Mikaël Croyal, Aurélien Dupont, Oumeya Adjali, Sébastien G. Gouin, David Deniaud, Mathieu Mével
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-l3f1b
 
Category: Catalysis
,
Working Paper
, Title:

Direct Synthesis of Polyesterether from Ethylene glycol

, Authors: Garima Saini, Pavel Kulyabin, Angus McLuskie, Niklas von Wolff, Amit Kumar
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-bglq8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Multi-objective reaction optimization under uncertainties using expected quantile improvement

, Authors: Jiyizhe Zhang, Daria Semochkina, Naoto Sugisawa, David Woods, Alexei Lapkin
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-c1xqv
 
Category: Materials Science
,
Review
, Title:

High Throughput Approaches to Engineer Fluorescent Nanosensors

, Authors: Justus T. Metternich, Sujit K. Patjoshi, Tanuja Kistwal, Sebastian Kruss
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-mf7t6
 
Category: Catalysis
,
Working Paper
, Title:

Structural Characterization of Surface Immobilized Platinum Hydrides by Sensitivity-Enhanced 195Pt Solid State NMR Spectroscopy and DFT Calculations

, Authors: Benjamin Atterberry, Erik Wimmer, Sina Klostermann, Wolfgang Frey, Johannes Kästner, Deven Estes, Aaron Rossini
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-fk8hs
 
Category: Materials Science
,
Working Paper
, Title:

Comprehensive Characterization and Sustained, On-Demand Delivery of Corneal Epithelial Extracellular Vesicles for Healing Corneal Epithelium

, Authors: Jenny Rosenquist Lybecker, Ann Van de Ven, Ken Braesch-Andersen, David Juriga, Norein Norein, Per Hansson, Ayan Samanta
Version undefined posted 29 July 2024
Posted
Jul 29, 2024
10.26434/chemrxiv-2024-k8g8t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced deprotection of masked boronic acids enables light-triggered polycondensation of siloxanes

, Authors: Marion Boyet, Boris Colin, Guillaume Michaud, Emilie Genin, Sandra Pinet, Laurent Chabaud, Mathieu Pucheault
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-ccvwq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unveiling the redox non-innocence of metallocorroles: Exploring K-edge X-ray absorption near-edge spectroscopy with a multiconfigurational wave function approach

, Authors: Rishu Khurana, Cong Liu
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-j79q7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structural design and in flow synthesis of aromatic endoperoxides as oxygen releasing agents at physiological conditions

, Authors: Marco Agnes, Adelaide Santagata, Daniele Veclani, Alessandro Venturini, Magda Monari, Paolo Dambruoso, Ilse Manet
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-0nf7j
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical Imaging of Thermochemical Catalysis

, Authors: Xiangdong Xu, William Howland, Daniel Martín-Yerga, Cole Cadaram, Deiaa Harraz, Geoff West, Patrick Unwin, Yogesh Surendranath
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-0ws9m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum

, Authors: Peter M. Felker, Irén Simkó, Zlatko Bačić
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-r42vl
 
Category: Catalysis
,
Working Paper
, Title:

From C-F Activation to Catalytic Regioselective Double Hydrodefluorination of Pyridines with a Nickel Complex

, Authors: Roger Nunez, Victor Duran Arroyo, Rebeca Arevalo
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-cm32m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Allylic Epoxides Increase the Strain Energy of Cyclic Olefin Monomers for Ring-Opening Metathesis Polymerization

, Authors: Kyle Sylvester, Jessa Zovinka, Maya Milrod, Alexandra Stubin, Angela Rojas-Merchan, Kayla Alexander, Benjamin Elling
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-41m6q
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemically Determined, and Structurally Justified Thermo-chemistry of H-atom Transfer on Ti-Oxo Nodes of the Colloidal Met-al–Organic Framework, Ti-MIL-125

, Authors: Nazmiye Gokce Altincekic, Chance Lander, Ayman Roslend, Yihan Shao, Hyunho Noh
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-gfp2t
 
Category: Nanoscience
,
Working Paper
, Title:

Exploring the interaction of lipid bilayers with curcumin-laponite nanoparticles: implications for drug delivery and therapeutic applications

, Authors: Nisha Pawar, Miriam Peña-Figueroa, Ester Verde-Sesto, Armando Maestro, Alberto Alvarez-Fernandez
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-xxlpl
 
Category: Polymer Science
,
Working Paper
, Title:

Monomer activity solely induces collapse of polymer chain in a good solvent

, Authors: Aleksandr Buglakov, Vasilisa Lelecova, Aleksandr Chertovich
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-sv81t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prioritization of Novel Anti-infective Stilbene derivatives by Combining Metabolomic Data Organization and a Stringent 3R-infection Model in a Knowledge Graph

, Authors: Olivier Auguste Kirchhoffer, Luis Quiros-Guerrero, Jahn Nitschke, Louis-Félix Nothias, Frédéric Burdet, Laurence Marcourt, Nabil Hanna, Florence Mehl, Bruno David, Antonio Grondin, Emerson Ferreira Queiroz, Marco Pagni, Thierry Soldati, Jean-Luc Wolfender
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-zwx80
 
Category: Catalysis
,
Working Paper
, Title:

Lignin-first pretreatment combined with photostimulated enzymatic hydrolysis enables yield-gaining conversion of wood biomass

, Authors: Silvia Magri, Mauricio Falvo, Filippo Brienza, Vanessa de Olivera Arnoldi Pellegrini, Francisco Guimaraes, Marco Kadowaki, Iwona Cybulska, Damien Debecker, Cecile Moucheron, Thomas Doneux, Igor Polikarpov, David Cannella
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-w82q6
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Commercially available carrageenans show broad variation in their structure, composition, and functionality

, Authors: Julia Hale, Julian Gerhäuser, Volker Gaukel, Daniel Wefers
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-96r6r-v2
 
Category: Materials Science
,
Working Paper
, Title:

Electrochemical control with high spatiotemporal resolutions for extracellular pH microenvironment

, Authors: Jingyu Wang, Yongchao Xie, Yi Chen, Haiyuan Zou, Chong Liu
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-wgdl3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tailoring Unstrained Pyrrolidines via Reductive C–N Bond Cleavage with Lewis Acid and Photoredox Catalysis

, Authors: Marina Hirao, Kazuhiro Aida, Tsuyoshi Saitoh, Takashi Yamamoto, Yasuaki Einaga, Eisuke Ota, Junichiro Yamaguchi
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-q5f3h
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Experimentally Guided Neural Network and Statistical Forecasting of Membrane Water/Salt Selectivity with Minimal Mean Errors

, Authors: Jamal Ansary, Saketh Merugu, Anju Gupta
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-n4gl3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structures, energies and vibrational frequencies of the X and A states of haloacetylene cations, HCCX+ (X = F, Cl, Br, I)

, Authors: Andrew S. Durden, Marco Caricato, H. Bernhard Schlegel
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-n0gt1
 
Category: Materials Chemistry
,
Review
, Title:

Key Developments in Magnesiothermic Reduction of Silica: Insights into Reactivity and Future Prospects

, Authors: Maximilian Yan, Sarah Martell, Siddharth Patwardhan, Mita Dasog
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-8kzsh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The Role of sp3 Defects in Eliciting Divergent Fluorescence Response of Single-Walled Carbon Nanotubes to Dopamine and Serotonin

, Authors: Srestha Basu, Adi Hendler-Neumark, Gili Bisker
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-848r1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural optimization of oxaprozin for selective inverse Nurr1 agonism

, Authors: Sabine Willems, Romy Busch, Felix Nawa, Marco Ballarotto, Felix F. Lillich, Till Kasch, Úrsula López-García, Julian A. Marschner, Lorena A. Rüger, Beatrice Renelt, Julia Ohrndorf, Silvia Arifi, Daniel Zaienne, Ewgenij Proschak, Jörg Pabel, Daniel Merk
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-3bm54
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A global view of reactive coordinate manifolds from nonlinear dimensionality reduction

, Authors: Dmitrij Rappoport
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-mx3zh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiophene-fused aromatic belts

, Authors: Hiroki Shudo, Philipp Wiesener, Elena Kolodzeiski, Kiichi Mizukami, Harry Mönig, Saeed Amirjalayer, Hirotoshi Sakamoto, Henning Klaasen, Bart Jan Ravoo, Nobuo Kimizuka, Akiko Yagi, Kenichiro Itami
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-zllzl
 
Category: Polymer Science
,
Working Paper
, Title:

Highly Tolerant Living/Controlled Anionic Polymerization of Dialkyl Acrylamides Enabled by Zinc Triflate/Phosphine Lewis Pair

, Authors: Riki Akita, Shin-ichi Matsuoka
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-86jl2
 
Category: Materials Science
,
Working Paper
, Title:

Asymmetric pathways for lithium extraction and recovery based on the two-phase equilibrium of layered oxides

, Authors: Grant Hill, Raphael Stone, Yu Han, Jiadong Liu, Siqi Zou, Hua Zhou, Chong Liu
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-djt5s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DiffInt: A Pharmacophore-Aware Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance

, Authors: Masami Sako, NOBUAKI YASUO, Masakazu Sekijima
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-23fbj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Probe-Based Mechanical Data Storage on Polymers Made by Inverse Vulcanization

, Authors: Abigail Mann, Samuel Tonkin, Pankaj Sharma, Christopher Gibson, Justin Chalker
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-bzds5
 
Category: Materials Science
,
Working Paper
, Title:

Uncovering the relationship between microstructure and mechanical properties in polymer–nanoparticle hydrogels through fluorescent and super-resolution optical microscopy

, Authors: Stéphane Bernhard, Mark W. Tibbitt
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-ncnw8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Proposal of an Approach to Explore Photocatalysts by Two-stage Machine Learning Model

, Authors: Wataru Takahara, Ryuto Baba, Yosuke Harashima, Tomoaki Takayama, Shogo Takasuka, Yuichi Yamaguchi, Akihiko Kudo, Mikiya Fujii
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-lb5z3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photo-induced Energy Transfer Polymerization

, Authors: Jian Liu, Yaxiong Wei, Liangwei Ma, Xin Jin, Siyu Sun, Meng Liu, Jun Du, Xinsheng Xu, He Tian, Xiang Ma
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-kglxm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A multi-agent-driven robotic AI chemist enabling autonomous chemical research on demand

, Authors: Tao Song, Man Luo, Linjiang Chen, Yan Huang, Qing Zhu, Daobin Liu, Baicheng Zhang, Gang Zou, Fei Zhang, Weiwei Shang, Jun Jiang, Yi Luo
Version undefined posted 30 July 2024
Posted
Jul 30, 2024
10.26434/chemrxiv-2024-w953h-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Effect of Tautomerization in the Photophysics of 5-(thiophen-2-yl)-6-aza Uracil

, Authors: Kamila Maldonado, Karitza Díaz-González, Sourav Seth, Carlos Crespo-Hernández
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-r5bs1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Wetting of a dynamically patterned surface is a time-dependent matter

, Authors: Wanlin Chen, Ondrej Kroutil, Milan Predota, Simone Pezzotti, Marie-Pierre Gaigeot
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-q5fwg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications

, Authors: Joren van Herck, Maria Victoria Gil, Kevin Maik Jablonka, Alex Abrudan, Andy Anker, Mehrdad Asgari, Ben Blaiszik, Leander Choudhury, Clemence Corminboeuf, Hilal Daglar, Ian T. Foster, Susana Garcia, Matthew Garvin, Guillaume Godin, Lydia L. Good, Jianan Gu, Noemie Xiao Hu, Xin Jin, Tanja Junkers, Seda Keskin, Tuomas P.J. Knowles, Ruben Laplaza, Sauradeep Majumdar, Hossein Mashhadimoslem, Ruaraidh D. McIntosh, Seyed Mohamad Moosavi, Beatriz Mourino, Francesca Nerli, Covadonga Pevida, Neda Poudineh, Mahyar Rajabi-Kochi, Kadi L. Saar, Fahimeh H. Saboor, Morteza Sagharichiha, KJ Schmidt, Jiale Shi, Dennis Svatunek, Marco Taddei, Igor Tetko, Domonkos Tolnai, Sahar Vahdatifar, Jonathan Whitmer, Florian Wieland, Regine Willumeit-Romer, Andreas Zuttel, Berend Smit
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-mm31v
 
Category: Materials Chemistry
,
Review
, Title:

Harnessing Spinel Ferrites: A Comprehensive Review of Their Role in Water Treatment

, Authors: Mihir Ghosh, Alibasha Akbar, Bhavani Lakshmi M
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-hq04v
 
Category: Catalysis
,
Working Paper
, Title:

Selective Modification of the Product Profile of Biocatalytic Hydrolyzed PET via Product-specific Medium Engineering

, Authors: Tobias Heinks, Katrin Hofmann, Simon Last, Igor Gamm, Luise Blach, Ren Wei, Uwe T. Bornscheuer, Christof Hamel, Jan von Langermann
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-qv9bx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ribosomal Synthesis of Ketone-containing Peptide Backbone via O to C Acyl Shift

, Authors: Carly Schissel, Helena Roberts-Mataric, Isaac Garcia, Hana Kang, Matthew Francis, Alanna Schepartz
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-bkzp3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prefix and postfix versions of the SMILE chemical notation

, Authors: Ezequiel López-Rubio
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-hcpqh
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Enantioselective Decarboxylative Glycolate Aldol Reaction

, Authors: Md. Ataur Rahman, Mohammad Rehan, Torsten Cellnik, Brij Bhushan Ahuja, Alan Healy
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-c3xlq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transition State Searching Accelerated by Deep Learning Potential

, Authors: Bowen Li, Jin Xiao, Ya Gao, John Zhang, Tong Zhu
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-pvttd
 
Category: Catalysis
,
Working Paper
, Title:

Rhodium-Catalyzed 3-Aza-Cope Rearrangement of Protic N-Allyl Enammonium Ylides Enabled by Resonance Assisted H-Bonding

, Authors: Laxman Anandrao Thorbole, Sudhir Muduli, Sreenivas Katukojvala
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-jnllm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct (LC-)MS Identification of Regioisomers in C-H Activation by Partial Isotopic Labeling

, Authors: Christopher Sojdak, David Polefrone, Hriday Shah, Cassandra Vu, Brandon Orzolek, Pedro Jimenez Antenucci, Micah Valadez Bush, Marisa Kozlowski
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-cvn76
 
Category: Nanoscience
,
Working Paper
, Title:

Non-Pinned, Reversible Spin Crossover in Self-Assembled Monolayers of a Functionalized Fe(II) Scorpionate Complex

, Authors: Rebecca Rodrigues de Miranda, Niccolò Giaconi, Margaux Pénicaud, Lisa Biwandu, Thierry Buffeteau, Brunetto Cortigiani, Matteo Mannini, Edwige Otero, Philippe Ohresser, Elizabeth A. Hillard, Lorenzo Poggini, Mathieu Gonidec, Patrick Rosa
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-d4mth-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Making the InChI FAIR and sustainable by moving to open-source on GitHub

, Authors: Sonja Herres-Pawlis, Gerd Blanke, Jan Brammer, Djordje Baljozovic, Nauman Khan, Frank Lange, Felix Bänsch, Ulrich Schatzschneider, Richard Hartshorn, Clare Tovee
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-w6kws-v2
 
Category: Materials Science
,
Working Paper
, Title:

Two-dimensional antimonene as a potential candidate for dioxin capture

, Authors: Moyassar Meshhal, Ashour Ahmed, Mohamed Shibl, Saadullah Aziz, Oliver Kühn, Kamal Soliman
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2023-f5ktf-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Modeling homogeneous ice nucleation from drop-freezing experiments: Impact of droplet volume dispersion and cooling rates

, Authors: Ravi Kumar Reddy Addula, Ingrid de Almeida Ribeiro, Valeria Molinero, Baron Peters
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-1vkn7-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure

, Authors: Ha Nguyen, Andrea Darù, Saumil Chheda, Ali Alawadhi, S. Ephraim Neumann, Lifen Wang, Xuedong Bai, Majed Alawad, Christian Borgs, Jennifer Chayes, Joachim Sauer, Laura Gagliardi, Omar Yaghi
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-294z8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Semisandwich cobalt(III) complexes as antitumor agents: high intracellular ROS activity and low in vivo toxicity

, Authors: Zulima Aguado, Alejandro Soriano-Jarabo, Marcos Orduña, Guillermo Cásedas, Pablo Martínez-Vicente, Pilar García-Orduña, Cristina Moliner, M. Pilar del Río, Rodriguez Martinez Ricardo
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-kk2j7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nylon Analogue Substrates Allow for Continuous Quantification of Polyamidase Activity in Nylon-Degrading Enzymes

, Authors: Alana Rangaswamy, Francis Roy, Jeffrey Keillor
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-2t7jc
 
Category: Polymer Science
,
Working Paper
, Title:

Structure-Function Insights into Thermoresponsive Copolymers as Lanthanide Precipitants

, Authors: Supraja Chittari, Peter Dykeman-Bermingham, Matthew Bogen, Abigail Knight
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-w6ckv
 
Category: Catalysis
,
Working Paper
, Title:

A Photothermocatalytic Reactor and Selective Solar Absorber for Sustainable Fuel Synthesis by Ethylene Oligomerization

, Authors: Magel P. Su, Aisulu Aitbekova, Matthew Salazar, Xueqian Li, Shuoyan Xiong, Matthew Espinosa, Jonas C. Peters, Theodor Agapie, Harry A. Atwater
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-ksftd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dynamic combinatorial chemistry for the multiplexed identification of glyco-dyn[n]arenes in an anti-adhesive strategy against Pseudomonas aeruginosa

, Authors: Fanny Demontrond, Yoann Pascal, Marion Donnier-Maréchal, Corentin Raillon, Baptiste Luton, Clara De la Tramblais, Laurent Vial, David Gueyrard, Wessam Galia, Emmanuelle Berger, Alain Géloën, Benoit Cournoyer, Julien Leclaire, Sebastien Vidal
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-dfz7p
 
Category: Nanoscience
,
Review
, Title:

A Review for Nanocellulose-based Materials in Water Treatment

, Authors: Hani Nasser Abdelhamid
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-r6p6t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluation of machine learning models for the accelerated prediction of Density Functional Theory calculated 19F chemical shifts based on local atomic environments

, Authors: Sophia Li, Emma Wang, Leia Pei, Sourodeep Deb, Prashanth Prabhala, Sai Hruday Reddy Nara, Raina Panda, Shiven Eltepu, Marx Akl, Larry McMahan, Edward Njoo
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-sspwf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Faster Sampling in Molecular Dynamics Simulations with TIP3P-F Water

, Authors: José Guadalupe Rosas Jiménez, Balázs Fábián, Gerhard Hummer
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-sz6v9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reductive Addition of a Zn–Zn Bond to Main Group Carbene Analogues

, Authors: Wenbang Yang, Andrew White, Mark Crimmin
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-v77tj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Establishing a 1:1 charge stoichiometry and rheological investigations for novel pH- induced polyelectrolyte complex coacervate xerogels

, Authors: Dr. Partha Sarathi Roy
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-wgvzq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Identifying Practical DFT Functional for Predicting 0D and 1D Organic Metal Halide Hybrids

, Authors: Yufang He, Md Sazedul Islam, Jarek Viera, Hanwei Gao, Jianwei Sun, Biwu Ma, Bin Ouyang
Version undefined posted 31 July 2024
Posted
Jul 31, 2024
10.26434/chemrxiv-2024-zf706
 
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