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2025
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Category: Materials Chemistry
,
Working Paper
, Title:

Unraveling Defect-Dependent Conductivity-Type Switching in CuFe2O4 for Enhanced Photoelectrocatalytic Reduction of Benzaldehyde

, Authors: Yen-Chun Huang, Jun-Lin Fong, Abdul M. Reyes, Sebastian E. Reyes-Lillo, Chang-Ming Jiang
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-9brl5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Beyond Butler-Volmer equation for CO2 electro-reduction on Cu-based gas diffusion electrodes

, Authors: Peace Adesina, Joel Ager, Alexei Lapkin
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-hx5gr
 
Category: Catalysis
,
Working Paper
, Title:

Optimizing Excited-State Energies and Electron Transfer Dynamics in Benzothiadiazole-Based Organic Photocatalysts for Improved Efficiency

, Authors: Anupam Das, Ambika Pathak, Panaha Panaha, K. R. Justin Thomas
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-pktbw
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Digital flow platform for the synthesis of high-quality multi-material perovskites

, Authors: Diego Iglesias, Cristopher Tinajero, Simone Marchetti, Jaume Luis Gomez, Raul Martinez Cuenca, Jose Fuentes Ballesteros, Clara Aranda, Alejandro Martínez Serra, Maria Asensio, Rafael Abargues, Pablo Boix, Marcileia Zanatta, Victor Sans
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-7n62r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Poly(imidazoyl)-Albumin Nanocarrier Responding to Two Metabolic States of Glycolytic Tumors for Targeted and Traceless Drug Delivery

, Authors: Dominik Schauenburg, Darijan Schueler, Bingjie Gao, Jan Michael Zoppelt, Lisa Foerch, Pierpaolo Moscariello, Seah Ling Kuan, Tanja Weil
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-lqpcj
 
Category: Organic Chemistry
,
Working Paper
, Title:

NIR emissive probe for fluorescence turn-on based dead cell sorting and in-vivo viscosity mapping in C. elegans

, Authors: Goraksha T. Sapkal, Farhan Anjum, Abdul Salam, Bodhidipra Mukherjee, Shilpa Chandra, Purabi Bala, Richa Garg, Shagun Sharma, Kush Kaushik, Chayan Kanti Nandi
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-xccl0
 
Category: Chemical Education
,
Working Paper
, Title:

AI4Green4Students: Promoting sustainable chemistry in undergraduate laboratories with an electronic lab notebook

, Authors: Peace Nwafor, Shason Gurung, Philip van Krimpen, Lenka Schnaubert, Katherine Jolley, Samantha Pearman-Kanza, Cerys Willoughby, Jonathan Hirst
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-2q6l5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multimodal mass spectrometry imaging for plaque- and region-specific neurolipidomics in an Alzheimer’s disease mouse model

, Authors: Timothy J. Trinklein, Stanislav S. Rubakhin, Samuel Okyem, Seth W. Croslow, Marisa Asadian, K.R. Sabitha, Orly Lazarov, Fan Lam, Jonathan V. Sweedler
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-2hbb7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Potassium Isopropyl(trimethylsilyl)amide and Potassium tert-Butyl(trimethylsilyl)amide: Solvent-Dependent Solution Structures and Reactivities

, Authors: Jesse Spivey, David Collum
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-mh4vk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

, Authors: Gabriel Phun, Bryan Wong
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-ltd9f
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Bonded water is an integral component of dissolved organic matter in the ocean

, Authors: Kaijun Lu, Xiao You, Laodong Guo, Carlos Baiz, Zhanfei Liu
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-ff160
 
Category: Nanoscience
,
Working Paper
, Title:

Enhanced Upconversion and Photoconductive Nanocomposites of Lanthanide-Doped Nanoparticles Functionalized with Low-Vibrational-Energy Inorganic Ligands

, Authors: Jia-Ahn Pan, Xiao Qi, Emory Chan
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-lt67p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optimal Conditions for Lavandula Angustifolia Secretion of Small Molecule Inhibitors of the Amyloidogenic Pathway

, Authors: Wenqi Zhao
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-3vspl
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Insights into Lithium-Mediated Nitrogen Reduction Reaction for Ammonia Electrosynthesis

, Authors: Chengyu Zhou, Qing Zhao
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-hzssh
 
Category: Energy
,
Working Paper
, Title:

Unveiling JP-10 Fuel: A DFT and NMR Study of Exo-TCD Chair and Boat Conformers

, Authors: Feng Wang, Vladislav Vasilyev
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-4lqf9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Automated High-purity On-resin Cyclization Strategy for Rapid Synthesis of Homodetic Cyclopeptides

, Authors: Chengxi Li, Feng Wan, Chengrui Hu, Pei Xie, Xingxing Yang, Yourong Pan, Xin He, Zuozhou Ning
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-35js1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Activation of I2 with aryl iodine(III) for the iodination of deactivated arenes

, Authors: Marcus Sceney, Jade Choi, Lachlan Barwise, Tania _, Juliette Phillips, Katerina Dostinoska, Jason Dutton
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-vsnbb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum Spin Sensor for Open-shell Molecules

, Authors: SHAHJAD ALI, Md. Ehesan Ali
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-g2p6z
 
Category: Nanoscience
,
Working Paper
, Title:

Spark Ablation Generation of Metal Nanoparticles and Coating on TiO2 in the Aerosol Phase

, Authors: Benjamin Gfeller, Mariia Becker, Nicolas Bukowiecki, Adrian Dario Aebi, Marcus Wyss, Markus Kalberer
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-s3vf0
 
Category: Catalysis
,
Working Paper
, Title:

General Data Management Workflow to Process Tabular Data in Automated and High throughput Heterogeneous Catalysis Research

, Authors: Erwin Lam, Tanguy Maury, Sebastian Preiss, Yuhui Hou, Hannes Frey, Caterina Barillari, Paco Laveille
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-91vb5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

FCIQMC–CASPT2 with Imaginary–Time–Averaged Wave Functions

, Authors: Arta Safari, Robert Anderson, Ali Alavi, Giovanni Li Manni
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-kj11f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Network-Based Interatomic Potential for the Study of Thermal and Mechanical Properties of Siliceous Zeolites

, Authors: Luca Brugnoli, Maxime Ducamp, François-Xavier Coudert
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-np8wf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

, Authors: Sankalp Jain, Adam Yasgar, Anu Dalal, Marissa Davies, Aleksandra Nilova, Natalia Martinez, Anton Simeonov, Ganesha Rai, Alexey Zakharov
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-5zxxm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structure-Activity Relationships in Ether-Functionalized Solid-State Metal-Organic Framework Electrolytes

, Authors: Anthony Mu, Vibhu Vardhan Singh, Hyunyong Kim, Dong Ju Lee, Namseo Kim, Christian Ruff, Aaron Levy, Thomas Young, Francesco Paesani, Seth Cohen, Tod Pascal, Zheng Chen
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-8ppvf-v2
 
Category: Catalysis
,
Working Paper
, Title:

C-H Bond Activation by Sulfated Zirconium Oxide is Mediated by a Sulfur-Centered Lewis Superacid

, Authors: Yutthana Lakliang, Alexander Kolganov, Marc Groves, Orson Sydora, Evgeny Pidko, Matthew Conley
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-w7r50-v2
 
Category: Materials Science
,
Working Paper
, Title:

A Versatile Silica Functionalization Strategy for Organic Phase Nanomaterials

, Authors: Keisuke Nagao, Katherine Lei, Peyton Worthington, Noah Kent, Michika Onoda, Elian Malkin, Emmanuel Vargas Paniagua, Rebecca Leomi, Robert J. Macfarlane, Polina Anikeeva
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-cvlt2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

, Authors: Thomas Penfold, Basile Curchod
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-5q956-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Skeletal editing of indoles and benzofurans to give indazoles, benzimidazoles, benzoxazoles and benzisoxazoles

, Authors: Zhe Wang, Pengwei Xu, Shu-Min Guo, Constantin Gabriel Daniliuc, Armido Studer
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-vtg73
 
Category: Materials Science
,
Working Paper
, Title:

Unlocking the flexibility of multi-material 3D extrusion printing for soft iontronics

, Authors: Trevor Kalkus, Tamara V. Unterreiner, Målin Schmidt, Laura D. Wächter, Christina R. Schmitt, Ankit Mishra, Christine Selhuber-Unkel
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-6vjkz
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Towards Digital Twin of an In-situ Experiment: A Physics-enhanced Machine-Learning Framework for Inverse Modelling of Mass Transport Processes

, Authors: Haonan Peng, Ashish Rajyaguru, Enzo Curti, Daniel Grolimund, Sergey Churakov, Nikolaos Prasianakis
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-jf17j
 
Category: Catalysis
,
Working Paper
, Title:

Nickel - Titania Supported Catalysts for Direct Selective Hydrodeoxygenation of 5-Hydroxymethylfurfural to 5-Methylfurfural

, Authors: Martyna Przydacz, Nathalie Tanchoux, Dris Ihiawakrim, David Kubička, Nicolas Keller, Agnieszka Ruppert
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-3b54n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

In-vitro neuroprotective potential of Celastrol compound on SH-SY5Y neuroblastoma cells

, Authors: Anil Kumar Moola, Umamaheswara Rao Dindi, Arun Kannan, Sathish Selvam, Spandana Metta, Ranjitha Kumari BD
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-pvs5s
 
Category: Polymer Science
,
Working Paper
, Title:

Photoresponsive Carbodiimide-Fueled Transiently Crosslinked Polymer Hydrogels

, Authors: Ibrahim O. Raji, Torin Wilcox, C. Scott Hartley, Dominik Konkolewicz
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-z3kww
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Trajectory-based Non-adiabatic Simulations of the Polariton Relaxation Dynamics

, Authors: Deping Hu, Benjamin Chng, Wenxiang Ying, Pengfei Huo
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-t818f
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Perfluoro(2-ethoxy-2-fluoroethoxy)-acetic acid (EEA) and other target and suspect PFAS in the vicinity of a fluoropolymer production plant

, Authors: Joost Dalmijn, Jonathan Benskin, Matthew Salter, Andrew Sweetman, Crispin Halsall, Jack Garnett, Ian Cousins
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-msn1r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Probing Metal-Organic Framework Stoichiometry Using Quantitative NMR and TGA

, Authors: Flip de Jong, Tim Balcaen, Giel Arnauts, Leen Boullart, Alice Suarez Kahan, Johan Hofkens, Rob Ameloot, Mark Van der Auweraer, Gert Steurs
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-2bps8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Predicting Emission Wavelengths and Quantum Yields of Diverse Bis-cyclometalated Iridium(III) Complexes Using Machine Learning

, Authors: Sergei Tatarin, Lev Krasnov, Ekaterina Nykhrikova, Maxim Minin, Daniil Smirnov, Andrei Churakov, Stanislav Bezzubov
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-cchdm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Redox-Active Bisphosphonate-Based Viologens as Negolytes for Aqueous Organic Flow Batteries

, Authors: Gabriel Gonzalez, Anton Nechaev, Vsevolod Peshkov, Eduardo Martínez-González, Andrey Belyaev, Mahsa Shahsavan, Petri Pihko, Pekka Peljo
Version undefined posted 01 November 2024
Posted
Nov 01, 2024
10.26434/chemrxiv-2024-1jcnw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start

, Authors: Yifan Wang, Lorenz Fleitmann, Lukas Raßpe-Lange, Niklas von der Assen, André Bardow, Kai Leonhard
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-165mk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Influence of Pluronic F68 on size stability and acoustic behavior of monodisperse phospholipid-coated microbubbles produced at room temperature

, Authors: Yuchen Wang, Sander Spiekhout, Ana Walgode, Gonzalo Collado-Lara, Antonius van der Steen, Nico de Jong, Johannes Bosch, Benjamin Johnson, Klazina Kooiman
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-z79r9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing UFF and DFT-tuned Force Fields for Predicting Experimental Isotherms of MOFs

, Authors: Yeongsu Cho, Jakob Teetz, Heather Kulik
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-wh9m4
 
Category: Catalysis
,
Working Paper
, Title:

Dearomative Selective Reduction of Structurally Diverse N-Heteroarenes Enabled by Titanium Catalysis

, Authors: Kishore Natte, Tarun Bhatt, Suman Vadithya, Mridula Choudhary, Saurabh Kumar Singh
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-f1pw9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural Engineering of Cyanine Dyes to Access Highly Redshifted and Emissive J-aggregates

, Authors: Jillian Williams, Austin Bailey, Monica Pengshung, Arundhati Deshmukh, Cesar Garcia, John Cao, Barry Li, Nadine Bradbury, Alexandra Wright, Chern Chuang, Daniel Neuhauser, Ellen Sletten, Justin Caram
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-k4v5k
 
Category: Materials Chemistry
,
Working Paper
, Title:

Topology-Guided Construction of Three-Dimensional, π-d Conjugated Metal–Organic Frameworks

, Authors: Sanggyu Chong, Jihan Kim
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-kzdm3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic spectroscopy and excited state mixing of OThF

, Authors: Arianna Rodriguez, Jiande Han, Jiarui Yan, Michael Heaven, Lan Cheng
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-rs0d6
 
Category: Materials Science
,
Working Paper
, Title:

Microdroplet fusion driving the mass formation of twisted bilayer molybdenum disulfide fragments via spontaneous liquid-liquid phase separation

, Authors: Shotaro Yotsuya, Takahiko Endo, Yasumitsu Miyata, Limi Chen, Yoshifumi Oshima, Hiroaki Onoe, Christian Ruyer-Quil, Akihiro Tsurusaki, Susumu Okada, Mina Maruyama, Luwei Zheng, Yaheng Wang, Kazunori Serita, Daisuke Kiriya
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-cw7wz
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Characterization and integration of a new oxidative flow reactor for use in in vitro and human exposure systems with diesel exhaust and other aerosol

, Authors: Vikram Choudhary, Yu Xi, Cynthia Pham, Yuetong Zhang, Kristen Hardy, Christopher F Rider, Julia Zaks, Allan K. Bertram, Arthur Chan, William H. Brune, Chris Carlsten
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-wwt9k
 
Category: Nanoscience
,
Working Paper
, Title:

Light-modulated self-assembly of synthetic nanotubes

, Authors: Mahdi Dizani, Siddharth Agarwal, Dino Osmanovic, Elisa Franco
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-rbdj0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Closing the Loop for Benzylic Polyacylhydrazone(PAcHy) Soft Materials

, Authors: Matthew Minus, Chukwuzubelu Ufodike, Al Mazedur Rahman, Evan McHenry, Marco Giles, Gaius Nzebuka
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-078mj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Expanding the chemical coverage of polar compounds in water analysis by coupling supercritical fluid with hydrophilic interaction chromatography high-resolution mass spectrometry

, Authors: Andrea Cerrato, Thomas Holmark, Erik Emke, Elvio D. Amato, Andrea F. G. Gargano
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-5ppc5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Triptycene-based 2.5D Metal-Organic Frameworks: Atomically Ac-curate Structures and One-Dimensional Antiferromagnetism from Hydrogen-Bonding Bridged Protonated Building Units

, Authors: Qi Chen, Kunio Awaga, Zhongyue Zhang
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-wkvw7
 
Category: Organic Chemistry
,
Working Paper
, Title:

An amide-to-chloroalkene substitution improves the peptide permeability

, Authors: Sayuri Takeo, Chihiro Iio, Ai Sakakibara, Mio Takeda, Yuki Yamazaki, Kohei Sato, Nobuyuki Mase, Mizuki Watanabe, Tetsuo NARUMI
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-l36zv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Charting the chemical space of modular heterocyclic nucleophiles for CO₂ capture

, Authors: Avni Singhal, Glen Junor, Rafael Gomez-Bombarelli
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-4w36v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Linker-Cluster Cooperativity in Confinement of Proline-Functionalized Zr-Based Metal-Organic Frameworks and its Effect on the Organocatalytic Aldol Reaction

, Authors: Zarfishan Dilruba, Ardeshir Dadgar Yeganeh, Kolin Sofia, Sadia Noor, Hassan Shatla, Carl Wieland, Bo-Hung Yu, Katrin Gugeler, Anna Zens, Johannes Kästner, Deven Estes, Kristyna Pluhackova, Simon Krause, Sabine Laschat
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-47660
 
Category: Organic Chemistry
,
Working Paper
, Title:

Heteroaromatic Swapping in Aromatic Ketones

, Authors: Hikaru Nakahara, Junichiro Yamaguchi
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-pz3xw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance

, Authors: Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-pr56v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Triblock architecture and PEG hydrophilic blocks enable efficient thermogelation of poly(2-phenyl-2-oxazine)-based worm-gels

, Authors: Anna-Lena Ziegler, Andrew Kerr, Florian T. Kaps, Robert Luxenhofer
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-75cb8
 
Category: Organic Chemistry
,
Working Paper
, Title:

A short scalable route to bis-morpholine spiroacetals and oxazepane analogues: useful 3D-scaffolds for compound library assembly

, Authors: Daniel Kovari, Louise Male, Kimberley Roper, Christian Mang, Oliver Kunz, Liam Cox
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-d5x48
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Core-extended Naphthalene Diimide dyads as light-up probes with targeted cytotoxicity toward tumor cells

, Authors: Ilse Gert Julia Manet, Filippo Doria, Valentina Pirota, Mauro Freccero, Erica Salvati, Francesco Manoli, Carla Risoldi, Pasquale Zizza, Annamaria Biroccio, Angela Rizzo
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-n178z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct Chiroptical Correlation of Dissymmetric Crystal Morphologies

, Authors: Qiang Wen, Melissa Tan, Ofir Eisenberg, Hadar Nasi, Vlad Brumfeld, Akash Tiwari, Hai-Mu Ye, Bart Kahr, Linda J. W. Shimon, Michal Lahav, Milko E. van der Boom
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-x0d0t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrifying P(V): Access to Polar and Radical Reactivity

, Authors: Mahdi Jafarzadeh, Molhm Nassir, Luca Gherardi, Nicholas Raheja, Yu Kawamata, Phil S. Baran
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-m5v9g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Uncovering chemical principles governing nanophase formation in ternary solvents

, Authors: Binish Ashfaq, Ayusman Sen, Lauren Zarzar
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-8t38n
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Enantioselectivity in Metabolism and Toxicity of 6PPD-Quinone in Salmonids

, Authors: Rui Li, Holly Barrett, Pranav Nair, Minghua Wang, Linna Xie, Hui Peng
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-87hn7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

, Authors: Yuxinxin Chen, Yi-Fan Hou, Olexandr Isayev, Pavlo O. Dral
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-604wb-v2
 
Category: Materials Science
,
Working Paper
, Title:

Highly Efficient Crystallization Studies through Machine Learning and Automation

, Authors: Zi Li, Wenbo Fu, Bochen Li, Jia Yao, Jiuchuang Yuan, Michael Bellucci, Guangxu Sun, Zhengtian Song, Shi Liu, Zhu Lang, Jian Ma, Shuhao Wen, Qun Zeng
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-5w5rp-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A comparative Study between Thiol-ene and Acrylate Photocrosslinkable Hyaluronic Acid Hydrogel inks for Digital Light Processing

, Authors: Therese Steudter, Tobias Lam, Hamidreza Pirmahboub, Christian Stoppel, Lutz Kloke, Samuel Pearson, Aránzazu del Campo
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-bcdl6-v2
 
Category: Catalysis
,
Working Paper
, Title:

Stereoselective peptide synthesis in alkaline hydrothermal vent conditions

, Authors: Daniel P Molland, Isabella B Rhyu, Jon Wade, Jason R. Schnell
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-fsrnt-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

SiCN Nanofibers Supported Gold Catalyst for the Selective Oxidation of Cyclic Alkenes

, Authors: Saravana K T Pillai
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-b3pms-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation

, Authors: Alexandra Wahab, Renana Gershoni-Poranne
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-wgk2n-v2
 
Category: Materials Science
,
Working Paper
, Title:

Architectured Silicone Vitrimers with Light-Tunable Mechanical and Self-Healing Behavior

, Authors: Stefano Menasce, Fergal Coulter, Rafael Libanori
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2023-vg68p-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Dissociation and Reduction of Molecular Oxygen on Platinum, Palladium, Iridium, Rhodium, and Gold

, Authors: Benedikt Axel Brandes
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-0tjc0-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Diverse Terpenoid Frameworks via Enzyme-Enabled Abiotic Scaffold Hop

, Authors: Heping Deng, Junhong Yang, Fuzhuo Li, Jian Li, Hans Renata
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-4kpr3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Designing Target-Specific Datasets for Regioselectivity Predictions on Complex Substrates

, Authors: Jules Schleinitz, Alba Carretero-Cerdán, Anjali Gurajapu, Yonatan Harnik, Gina Lee, Amitesh Pandey, Anat Milo, Sarah Reisman
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-skgxb-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Near-Infrared Photothermal Conversion by Isocorrole and Phlorin Derivatives

, Authors: Jana Caine, Simon Larsen, Abhik Ghosh, Zachary Hudson
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-769kr
 
Category: Materials Chemistry
,
Working Paper
, Title:

On the differences in trimethylaluminum infiltration into PMMA and PLA polymers for sequential infiltration synthesis: insights from experiment and first principles simulations

, Authors: Michele Perego, Alessia Motta, Karl Ronnby, Forest Tung Jie Yap, Gabriele Seguini, Claudia Wiemer, Michael Nolan
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-zdk5k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Monitoring Radical Intermediates in Photoactivated Palladium-Catalysed Coupling of Aryl Halides to Arenes by an Aryl Radical Assay

, Authors: Seb Tyerman, Donald MacKay, Kenneth Clark, Alan Kennedy, Craig Robertson, Laura Evans, Robert Edkins, John Murphy
Version undefined posted 04 November 2024
Posted
Nov 04, 2024
10.26434/chemrxiv-2024-7c8l0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rationalizing Catalytic Performances of Mo/W-(Oxy)Carbides for Hydrodeoxygenation

, Authors: Raghavendra Meena, Koen Marcus Draijer, Bastiaan M van Dam, Han Zuilhof, Johannes Hendrik Bitter, Guanna Li
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-jr8cp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

VeloxChem: GPU-accelerated Fock matrix construction enabling complex polarization propagator simulations of circular dichroism spectra of G-quadruplexes

, Authors: Xin Li, Mathieu Linares, Patrick Norman
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-rk6w2
 
Category: Nanoscience
,
Working Paper
, Title:

Sustained growth of nanotubes by self-assembly of DNA strands at room temperature

, Authors: Laura Bourdon, Syed Pavel Afrose, Siddharth Agarwal, Aurélie Di Cicco, Daniel Lévy, Ayako Yamada, Damien Baigl, Elisa Franco
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-4cn2m
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Reversible and irreversible changes in protein secondary structure in the heat- and shear-induced texturization of native pea protein isolate

, Authors: Hiroshi Nakagawa, Job Ubbink
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-pxx63
 
Category: Catalysis
,
Working Paper
, Title:

In situ study of ceria trapping Pt cluster under heating condition and the resulted strong metal‒support interaction effect in CO oxidation

, Authors: Liang Zhu, Yang Liu, Evgeny I. Vovk, Yilan Jiang, Danyu Wang, Zhehao Qiu, Junyu Lang, Yixiao Wang, Yong Yang
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-j9mcq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Multi-Gram Scale Synthetic Routes to Solvent-Free Common Secondary Dialkylphosphines and Chlorodialkylphosphines

, Authors: Amanda Fogh, Sara Belazregue, Andrew Ashley, Mark Chadwick
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-0b89h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CHEESE: 3D Shape and Electrostatic Virtual Screening in a Vector Space

, Authors: Miroslav Lžičař, Hamza Gamouh
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-cswth
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

A review of methane emissions source types, characteristics, rates, and mitigation across U.S. and Canadian cities

, Authors: Coleman Vollrath, Zhenyu Xing, Chris Hugenholtz, Thomas Barchyn, Jennifer Winter
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-cqzpr-v2
 
Category: Materials Science
,
Working Paper
, Title:

Machine learning predicted n-type semiconductor material for H2S gas sensing

, Authors: Samagra Dvivedi, Piyush Patil, Sarvesh Namdeo, Veeramani Chidambaranathan, Dessy Ariyanti, Vimal Chandra Srivastava
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-jjm8b-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach

, Authors: Paweł Wójcik, Hanna Reisler, Péter Szalay, Anna Krylov, John Stanton
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-2v6hg-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating the origin of Automatic Rhodopsin Modeling outliers using the microbial Gloeobacter rhodopsin as testbed

, Authors: Dario Barreiro-Lage, Vincent Ledentu, Jacopo D’Ascenzi, Miquel Huix-Rotllant, Nicolas Ferré
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-2j8mx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Intramolecular Magnetic Exchange Interaction in Dichalcogenide Substituted Organic Diradical Dications

, Authors: Abhishek R Nath, Manish Kumar, Md. Ehesan Ali
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-zzjlx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reduction of Background-Triggered Amplification in Lesion-Induced DNA Amplification (LIDA)

, Authors: Anantha S. Ealeswarapu, Nahida Akter, Julianne M. Gibbs
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-hxkl4
 
Category: Materials Science
,
Working Paper
, Title:

A Simple Linear Relation Solves Unphysical DFT Energy Corrections

, Authors: Brian Rohr, Santosh Suram, Jens Bakander
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-q5058
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling, screening, and techno-economic evaluation of metal-organic frameworks for boil-off gas capture during intercontinental transportation of LNG

, Authors: Sunghyun Yoon, Haneul Mun, Seongbin Ga, Jinwoo Park, Inkyu Lee, YONGCHUL CHUNG
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-5xrn9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hypothesis of Concerted Reactivity of Singlet Non-Covalent Radical Dimers

, Authors: Gregory Molev
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-lld8n-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Simultaneous use of bacteriophages and UV irradiation for targeted control of bacterial pathogens using biocompatible food colorant brilliant blue FCF for selective protection of virions

, Authors: Mateusz Wdowiak, Aneta Magiera, Magdalena Tomczyńska, Witold Adamkiewicz, Francesco Stellacci, Jan Paczesny
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-kbdg6-v2
 
Category: Catalysis
,
Working Paper
, Title:

GLAS : An open-source easily expandable Git-based Scheduling Architecture for integral Lab Automation

, Authors: Jean-Charles Cousty, Tanguy Cavagna, Alec Schmidt, Edy Mariano, Keyan Villat, Florian de Nanteuil, Pascal Miéville
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-bf0bq-v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Stepwise Reaction Achieves Ultra-Small Ag2ZnSnS4 Nanocrystals

, Authors: Francisco Yarur Villanueva, Minhal Hasham, Philippe B. Green, Christian J. Imperiale, Samihat Rahman, Darcy C. Burns, Mark W.B. Wilson
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2023-b6g73-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Towards a Universal Scaling Method for Predicting Equilibrium Constants of Polyoxometalates

, Authors: Jordi Buils, Diego Garay-Ruiz, Enric Petrus, Mireia Segado-Centellas, Carles Bo
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-r2lsq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Raman Marker Bands for In-situ Quality Control During Synthesis Of Two-Dimensional Conjugated Metal-Organic Frameworks

, Authors: Fanny Reichmayr, Daniel Wolf, Geping Zhang, Mingchao Wang, Max Herzog, Renhao Dong, Xinliang Feng, Axel Lubk, Inez Weidinger
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-tqcg9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of Robust Phosphazane Hybrid NHCs for Small Molecule Activation: Unique sp2 and sp C–H insertion.

, Authors: Gavin Hum, Ziyun Zhang, How Chee Ong, Nemanja Đorđević, Yi Xin Joycelyn Khoo, Yongxin Li, Patrick R. Daley-Dee, Mihaiela C. Stuparu, Han Vinh Huynh, Laura Falivene, Felipe García
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-ctwwx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revised 4-point Water Model for the Classical Drude Oscillator Polarizable Force Field: SWM4-HLJ

, Authors: Xiaojing Teng, Wenbo Yu, Alex MacKerell
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-f8gtc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triply Convergent Ni-Electrocatalytic Assembly of 1,1-diaryl Cyclobutanes, Azetidines, and Oxetanes

, Authors: Luca Massaro, Philipp Neigenfind, Andrew Feng, Gannon Kuehn, Flynn C. Attard, Ava DeSanti, Michael R. Collins, Martin Bravo, Raymond K. Twumasi, Doris Chen, Philippe N. Bolduc, Michael Nicastri, Megan A. Emmanuel, Martins S. Oderinde, Maximilian D. Palkowitz, Xiaofan Zheng, Arianne C. Hunter, Kaid C. Harper, Chet C. Tyrol, Pavel K. Mykhailiuk, Yu Kawamata, Phil S. Baran
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-67bb8
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Unveiling Drug Discovery Insights through Molecular Electrostatic Potential Analysis

, Authors: Cherumuttathu Suresh, Mambatta Haritha
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-c6m5r
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Atomically Precise [Cu23H4(SC7H7)18(PPh3)6] Nanocluster: Structural Integration of Johnson Solids through a Cu(0) Center and Electrocatalytic Functionality

, Authors: Sourav Biswas, Yamato Shingyochi, Maho Kamiyama, Masaki Ogami, Haohong Song, Tokuhisa Kawawaki, De-en Jiang, Yuichi Negishi
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-gtqwh
 
Category: Energy
,
Working Paper
, Title:

Galvanic Corrosion Underlies Coulombic Efficiency Differences in High-Performing Lithium Metal Battery Electrolytes

, Authors: Solomon T. Oyakhire, Sang Cheol Kim, Wenbo Zhang, Sanzeeda Baig Shuchi, Yi Cui, Stacey F. Bent
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-6g0h2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Simulations of PROTAC as a BRD4 Inhibitor in Neuroblastoma

, Authors: Diya Agarwal, Gaurav Sharma
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-gq4tk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational analysis of TYRP1+ CAR T-cells targeting CD19+ and CD28+ melanoma cells

, Authors: Yashna Singh, Gaurav Sharma
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-7htsd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Analysis of Cardiac Disease Protein Biomarkers by Using Aptamers

, Authors: Tanmayi Sri Sanjana Vinapamula, Gaurav Sharma
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-5kgkp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals

, Authors: Artur Wodyński, Kilian Glodny, Martin Kaupp
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-g3r93
 
Category: Materials Chemistry
,
Working Paper
, Title:

MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations

, Authors: Marco Gibaldi, Anna Kapeliukha, Andrew White, Jun Luo, R. Alex Mayo, Jake Burner, Tom Woo
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-zmq13
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

KNIME Workflows for Chemoinformatic Characterization of Chemical Databases

, Authors: Carlos D. Ramírez-Márquez, José L. Medina-Franco
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-b0jzv
 
Category: Catalysis
,
Working Paper
, Title:

Transformation of TiN to TiNO films via In-situ Temperature-dependent Oxygen Diffusion Process and their Electrochemical Behavior

, Authors: Sheilah Cherono, Ikenna Chris-Okoro, Mengxin Liu, R. Soyoung Kim, Swapnil Nalawade, Wisdom Akande, Diana Maria Mihai, Johannes Mahl, Christopher Hale, Junko Yano, Shyam Aravamudhan, Ethan Crumlin, Valentin Craciun, Dhananjay Kumar
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-6gsnd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reaction-free mitochondrial membrane potential independent luminogens with aggregation-induced emission characteristics for live neuron imaging

, Authors: Hojeong Park, Guangle Niu, Alex Wong, Ryan Kwok, Ben Zhong Tang
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-6b2ck
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu(I)-Catalyzed Reaction of Ethynyl Methylene Cyclic Carbamates : Synthesis of Spirocyclic Compounds

, Authors: Shi-Wu Li, Yujie Zhao, Zhifei Zhao
Version undefined posted 05 November 2024
Posted
Nov 05, 2024
10.26434/chemrxiv-2024-4134z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spectro: A multi-modal approach for molecule elucidation using IR and NMR data

, Authors: Edwin Chacko, Rudra Sondhi, Arnav Praveen, Kylie L. Luska, Rodrigo Alejandro Vargas Hernandez
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-37v2j
 
Category: Materials Science
,
Working Paper
, Title:

Close Electrohydrodynamic Fiber Deposition using a Partially Coated Glass Collector

, Authors: Antonín Minařík, Aleš Mráček, Paul Dalton
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-4mst2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inhibition of Alpha-Hemolysis toxin of Staphylococcus Aureus through Molecular docking simulations

, Authors: Roma Reddy, Gaurav Sharma
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-5jk7p
 
Category: Physical Chemistry
,
Working Paper
, Title:

RNA Binding and Coacervation Promotes Preservation of Peptide Form and Function Across the Heterochiral-Homochiral Divide

, Authors: Daniella Goldfarb, Manas Seal, Ilan Edelstein, Orit Weil-Ktorza, Norman Metanis, Yaakov Levy, Liam Longo
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-zfqv5
 
Category: Catalysis
,
Working Paper
, Title:

Enhanced Photocatalytic Hydrogen Production Efficiency Using Urea-Derived Carbon Nitride in a Continuous Flow Reactor

, Authors: Samar Batool, Malek Ibrahim, Florian Ehrlich - Sommer, Stephen Nagaraju Myakala, Shaghayegh Naghdi, Alexey Cherevan
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-v75v8
 
Category: Polymer Science
,
Working Paper
, Title:

Reversible Aminolysis: A New Concept for Postpolymerization Modification

, Authors: Koki Kasai, Hideki Amii, Ryohei Kakuchi
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-7cgzt-v2
 
Category: Energy
,
Working Paper
, Title:

Exploring Magnesium- and Calcium-Ion Conductors Via Solid-State Metathesis Reactions

, Authors: Titus Masese, Godwill Kanyolo, Yoshinobu Miyazaki, Shintaro Tachibana, Keigo Kubota, Naoya Ishida, Kohei Tada, Hiroyuki Ozaki, Toyoki Okumura, Sahori Takeda, Sachio Komori, Tomoyasu Taniyama, Yuki Orikasa, Tomohiro Saito
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-s0kks-v6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reactions of cold argon plasmas with condensed-phase peptides and proteins for mass spectrometry imaging and structural elucidation

, Authors: Dan McGill, Daniel Simon, Siva Ramadurai, Zoltan Takats
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-sjwlb-v2
 
Category: Energy
,
Working Paper
, Title:

Filling a critical need: a lightweight and fast Gaussian puff model implementation

, Authors: Meng Jia, Ryker Fish, William Daniels, Brennan Sprinkle, Dorit Hammerling
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2023-hc95q-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Insights into the microphase separation of polystyrene-b-polyproline: Role of polyprolines' secondary structure

, Authors: Raj Kumar Roy, Arjun Singh Bisht, Subhendu Samanta, Sneha C, Shiv Kumar Alwera
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-1hpjr
 
Category: Energy
,
Working Paper
, Title:

Multiple Emission Peaks Hinder Polariton Condensation in 2D Perovskite Microcavities

, Authors: Martin Gomez-Dominguez, Victoria Quirós-Cordero, Esteban Rojas-Gatjens, Katherine A Koch, Evan J Kumar, Carlo A.R Perini, Natalie Stingelin, Carlos Silva, Ajay Ram Srimath Kandada, Vinod Menon, Juan-Pablo Correa-Baena
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-3w9kv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Green Pudovik Addition/Cyclization/Aromatization to Isobenzofuran-Based AIEgens with Color Tunability for Lipid Droplets Imaging and Photodynamic Therapy

, Authors: Xin Chang, Xiao-Wen Han, Ni-Ni Zhou, Hai-Tao Zhu, Nan Yang, Chen-Ping Shen, Chunxuan Qi, An-Xi Zhou, Hai-Tao Feng, Ben Zhong Tang
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-lp619
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Molecular characteristics of saturated halogenated disinfection byproducts in chlorinated urban eutrophic lake water elucidated by ultrahigh-resolution mass spectrometry

, Authors: Shixi Wu, Qing-Long Fu, Manabu Fujii, Jibao Liu, Ahmed Elreedy, Xin Yang, Pingqing Fu, Yanxin Wang
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-l1k70
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting C-H activation through hydride affinity and homolytic bond dissociation energies

, Authors: Rasmus M. Borup, Nicolai Ree, Jan H. Jensen
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-0nxcv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exploration of crystal chemical space using text-guided generative artificial intelligence

, Authors: Hyunsoo Park, Anthony Onwuli, Aron Walsh
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-rw8p5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Fragment Binding Modes Using Customized Lennard-Jones Potentials in Short Molecular Dynamics Simulations

, Authors: Christopher Vorreiter, Dina Robaa, Wolfgang Sippl
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-w0jck
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Metabolomics to Assess Treatment Responses to a Single Large Bolus of Enteral Cholecalciferol in Vitamin D Deficient Critically Ill Children: Insights for Precision Nutrition

, Authors: Erick Helmeczi, Haley Pandya, Katie O’Hearn, Dayre McNally, Philip Britz-Mckibbin
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-kcjhb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An integral-direct GOSTSHYP algorithm for the computation of high pressure effects on molecular and electronic structure

, Authors: Ansgar Pausch, Felix Zeller, Tim Neudecker
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-8ww6f
 
Category: Energy
,
Working Paper
, Title:

Photo-swing CO2 capture using aminopolymers as sorbents and TiN light absorber

, Authors: Noemi Leick, Sawyer Halingstad, James Crawford, Michael Carroll, Matthew Yung, Randy Cortright, Wade Braunecker
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-b5wjj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Equations and Electrochemical Methods for Measuring the Interfacial Charge-Transfer Kinetics of Li-ion Battery Active Materials at High Current Densities

, Authors: Kevin Scanlan, Arumugam Manthiram
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-hndjp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Transmembrane peptide-loaded ionic liquid nanocarriers for targeting ErbB2-positive cancer

, Authors: Helal Abujubara, Pankaj Bharmoria, Samantha Alvarez, Enoch Appiah, Kasper Moth-Poulsen, Volkan Sayin, Alesia Tietze
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-wkw04
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism

, Authors: Jorge Pardos, Adrián García-Martínez, J. Javier Ruiz-Pernia, Iñaki Tuñón
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-7s826
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bonding of N-Heterocyclic Carbenes on Metal Nanoparticles

, Authors: Alyssa Santos, Lasse Jensen, Gerald Knizia
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-6phzn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of a lysosome-targeting aminoferrocene-based prodrug NCure2

, Authors: Maximilian Dill, Dina Attia, Andriy Mokhir
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-r8gmw
 
Category: Nanoscience
,
Working Paper
, Title:

Models and Measurements Quantify Photon Recycling, Charge-Carrier Diffusion, and Photon Scattering Contributions to Photoluminescence in InP Nanowire Arrays

, Authors: Danielle Lustig, Fangqi Chen, Wentao Zhang, Olivia Bird, Javier Fajardo Jr., Shane Ardo, Shu Hu, A. Alec Talin, Rohini Bala Chandran, Justin Sambur
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-jnxq4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catching Fullerenes: Synthesis of Molecular Nanogloves

, Authors: Saber Mirzaei, Xiangquan Hu, M. Saeed Mirzaei, Victor M. Espinoza Castro, Xu Wang, Nicholas Figueroa, Tieyan Chang, Ying-Pin Chen, Gabriella Prieto Rios, Natalia Isabel Gonzalez-Pech, Yu-Sheng Chen, Raúl Hernández Sánchez
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-vf8bj
 
Category: Energy
,
Working Paper
, Title:

An Oxidation-Resistant High Entropy Alloy for Aqueous Aluminum-Battery Chemistries

, Authors: Apurva Anjan, Adwitiya Rao, Rohit Manoj, Varad Mahajani, Kevin Bhimani, Xue Yao, Jonathan D. Poplwasky, Chandra Veer Singh, Nikhil Koratkar
Version undefined posted 06 November 2024
Posted
Nov 06, 2024
10.26434/chemrxiv-2024-857hp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Interfacing Flexible Design and Social Self-Sorting Enables Comprehensive Control over Photophysical and Self-Assembly Properties of Supramolecular Polymers

, Authors: Nils Bäumer, Saeko Yamada, Soichiro Ogi, Shigehiro Yamaguchi
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-1q4rz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

In vitro evaluation of novel Ru (II) complexes of thiazolhidrazinylidene-chroman-2,4-diones for their potential antibacterial activity

, Authors: Fatlinda Rahmani, Gozde Demirici, Aurelien Crochet, Fabio Zobi
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-sxr17
 
Category: Catalysis
,
Working Paper
, Title:

A Cooperative Model for Metallocene Catalyst Activation by Methylaluminoxane

, Authors: Scott Collins, Mikko Linnolahti
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-5j3fm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoredox-Catalyzed Access to Fluorinated Pyrroles and γ-Lactams via Switchable C(sp3)-F Bond Functionalization

, Authors: Qiang Liu, Tao Wang, Wan-Zhong Feng, Yuan-Yuan Zong, Li-Zhu Wu
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-xfvpx
 
Category: Polymer Science
,
Working Paper
, Title:

Orthogonal click chemistry methods for preparing amphiphilic polyproline block copolymers: Synthesis and self-assembly

, Authors: Raj Kumar Roy, Arjun Singh Bisht, Ankita Kumari, Prabir Maiti
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-f5kzt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Enantioenriched 2-((Hetera)cyclo)alkylchromanols and their Spirocyclic Analogs through Enzymatic Resolution

, Authors: Oleksii Timokhin, Anastasiia Romanova, Viktoria Moskvina, Olexandr Kucher, Aleksandr Boiko, Anna Banasevych, Dmytro Durylin, Volodymyr Brovarets, Oleksandr Grygorenko
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-xk9ts
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multicomponent Syntheses Enable the Discovery of Novel Quisinostat-Derived Chemotypes as Histone Deacetylase Inhibitors

, Authors: Daniel Stopper, Susanna Buntrock, Kathrin Tan, Lais Pessanha de Carvalho, Linda Schäker-Hübner, Jana Held, Matthias Kassack, Finn Kristian Hansen
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-0bp39-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding Study of Berenil and d(CGCGAATTCGCG)2 and d(CGCAAATTTGCG)2 DNA Dodecamers by Isothermal Titration Calorimetry and Molecular Docking Simulations

, Authors: Ramon K Rocha, Andrelly Martins-Jose, Vera L Almeida, Angelo ML Denadai, JÚLIO CD LOPES
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-pj924-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

, Authors: Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-6dbwv-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Activity Cliff-Informed Contrastive Learning for Molecular Property Prediction

, Authors: WANXIANG SHEN, Chao Cui, Xiaorui Su, Zaixi Zhang, Alejandro Velez-Arce, Jianming Wang, Xiang Cheng Shi, Yan Bing Zhang, Jie Wu, Yu Zong Chen, Marinka Zitnik
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2023-5cz7s-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The power of Hellmann-Feynman theorem: Kohn-Sham DFT energy derivatives with respect to the parameters of exchange-correlation functional at linear cost

, Authors: Evgeny M. Kadilenko, Roland Grinis
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2023-jp112-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

New method for extraction, identification and quantification of Non-Intentionally Added Substances (NIAS) in polystyrene

, Authors: Sacha Pérocheau Arnaud, Véronique MICHELET, Sandra Olivero, Patrick Navard, Christelle Combeaud, Alice Mija
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-jf6fm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tailored anharmonic potential energy surfaces for infrared signatures

, Authors: Janine Hellmers, Pascal Czember, Carolin König
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-1nkq0-v3
 
Category: Catalysis
,
Working Paper
, Title:

Protein-driven electron transfer process in a fatty acid photodecarboxylase

, Authors: Giacomo Londi, Giacomo Salvadori, Patrizia Mazzeo, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-c0shc-v2
 
Category: Catalysis
,
Working Paper
, Title:

Block-copolymer directed in-situ synthesis of Mesoporous SiCN and Supported Au & Ag nanoparticles for Catalysis

, Authors: Saravana K T Pillai, Gunter Motz, Winfried Kretschmer
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-h9z3q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Study of γδ TCR+ CAR T-Cell Binding to PSCA and CD23 in Metastatic Prostate Cancer

, Authors: Sahasra Adapa, Gaurav Sharma
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-kbwdc
 
Category: Polymer Science
,
Working Paper
, Title:

Timed formation and aging of complex coacervates using a volatile salt

, Authors: Lunan Yan, Weiwei Zheng, Enola Muller, Philippe Carl, Thomas Hermans, Guillermo Monreal Santiago
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-2k85w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rationalizing the “Anomalous” Electrochemical Stark Shift of CO at Pt(111) Through Vibrational Spectroscopy and Density-Functional Theory Calculations

, Authors: Elias Diesen, Mehmet Ugur Coskun, Sergio Diaz-Coello, Vanessa Jane Bukas, Julia Kunze-Liebhäuser, Karsten Reuter
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-kpfsl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modern organophotocatalysts: a new inspiration source for Symmetrical Organic Redox Flow Batteries

, Authors: Jules Moutet, Mubarak Md Hossain, Ramandeep Kaur, Tarek H. El-Assaad, Waleed K. Yual, Janelle M. Amegatse, Thomas L. Gianetti
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-7fg0w
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Techno-Economic Analysis of an Integrated Process for Cyanobacteria-Based Nutrient Recovery from Livestock Waste

, Authors: Leonardo D. González, Brenda Cansino-Loeza, Theodore A. Chavkin, Justin D. Gay, Rebecca A. Larson, Brian F. Pfleger, Victor M. Zavala
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-hz3r3-v2
 
Category: Catalysis
,
Working Paper
, Title:

Triethoxysilane-Catalyzed Single and Sequential Regioselective Hydroboration of Terminal Alkynes: Sustainable Access to E-Alkenylboronate and Alkyl Gem-Diboronate Esters by Non-Covalent Interactions

, Authors: Harleen Kaur, Himani Ahuja, Rebeca Arevalo
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-8j44h-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Phononic Modulation of Spin-Lattice Relaxation in Molecular Qubit Frameworks

, Authors: Aimei Zhou, Denan Li, Mingshu Tan, Yanpei Lv, Simin Pang, Xinxing Zhao, Zhifu Shi, Jun Zhang, Feng Jin, Shi Liu, Lei Sun
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-db2x4-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Waste Polystyrene Upcycling via the Birch Reduction with Ball-Mill Grinding

, Authors: Gyeonghun Kim, Byeongyeol Park, Nayeon Kim, Ye-jin Hwang, Antonio Rizzo, Gregory I. Peterson
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-b0cjw-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Calcium Aluminate Cement Hydration Under the Influence of Mineral Acids

, Authors: Lukas Deffner, Marie Collin, Torben Gädt
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-kb13g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dissolution-DNP enables the detection of 13C hyperpolarized NMR spectra of Li-ion battery electrolytes

, Authors: Chloé GIOIOSA, Ekaterina V. Pokochueva, James Tolchard, Charlotte Bocquelet, Mohamed Ayman Ennachet, Nghia H. Le, Laurent Veyre, Anne Lesage, Ségolène Laage, Simon Pondaven, Sami Jannin
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-8gvxg
 
Category: Energy
,
Working Paper
, Title:

A Simple Transfer Learning Approach for Assessing Small Datasets in Electrochemical Energy Cells Manufacturing

, Authors: Francisco Fernandez, Soorya Saravanan, Rashen Lou Omongos, Javier Fernandez Troncoso, Diego E. Galvez-Aranda, Alejandro A. Franco
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-69t12
 
Category: Organic Chemistry
,
Working Paper
, Title:

Data Science-Driven Discovery of Optimal Conditions and a Condition-Selection Model for the Chan-Lam Coupling of Primary Sulfonamides

, Authors: Shivaani Gandhi, Giselle Brown, Santeri Aikonen, Jordan Compton, Paulo Neves, Jesus Martinez Alvarado, Iulia Strambeanu, Kristi Leonard, Abigail Doyle
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-22jrq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Understanding the Role of Hydroxyl Functionalization in Linear Poly(ethylenimine) for Oxidation-Resistant Direct Air Capture of CO2

, Authors: Anthony J. Varni, Lucas S. Thigpen, Marcos F. Calegari Andrade, Maxwell A. T. Marple, Elwin Hunter-Sellars, Amitesh Maiti, Sichi Li, Simon H. Pang
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-7nzl8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular Cages as Encapsulants for the Stabilization of Reactive Iron-Sulfur Cofactor Models

, Authors: Rupal Baliyan, Gwendolyn Bailey
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-vk5d3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adaptive Learning Reaction Pathways Search

, Authors: Malgorzata Z Makos, Difan Zhang, Roger Rosseau, Vassiliki-Alexandra Glezakou
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-jc31g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of intrinsic solubility for drug-like organic compounds using Automated Network Optimizer (ANO) for physicochemical feature and hyperparameter optimization

, Authors: You Kyoung Chung, Seung Jin Lee, Junho Lee, Himchanvit Cho, Sung-Jin Kim, Joonsuk Huh
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-mp291
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simulating lithium deposition on planar anode: the role of particle reservoir and the influence of dendrite growth on current density profiles

, Authors: Paula Valentina Saravia, Cecilia Andrea Calderón, Ezequiel Pedro Marcos Leiva, Sergio Alexis Paz
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-60b57
 
Category: Materials Chemistry
,
Working Paper
, Title:

Redox-Enabled Pathway Complexity in Supramolecular Hydrogels

, Authors: Aleksander Bartnik, Lilian Zeinalvand, Dylan Kodira, Pushp Raj Prasad, Joseph Patterson, Seunghyun Sim
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-xpd9p
 
Category: Catalysis
,
Working Paper
, Title:

Rapid and selective formic acid dehydrogenation catalysis by molecular ruthenium hydrides supported by rigid PCcarbeneP pincer ligands

, Authors: Laurie Donnelly, Warren Piers, Benjamin Gelfand
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-z5rtb
 
Category: Polymer Science
,
Working Paper
, Title:

Revealing polymerisation defects and formation mechanisms in aldol condensation for conjugated polymers via high-resolution molecular imaging

, Authors: Xiaocui Wu, Stefania Moro, Adam Marks, Maryam Alsufyani, Zidi Yu, Luís Perdigão, Xingxing Chen, Alexander Luci, Callum Crockford, Simon Spencer, David Fox, Jian Pei, Iain McCulloch, Giovanni Costantini
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-mjnc4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Methyl viologen as a catalytic acceptor for electron donor-acceptor photoinduced cyclization reactions

, Authors: Rubaishan Jeyaseelan, Wenheng Liu, Jens Zumbusch, Line Næsborg
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-r1jz0
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

New gravimetric method for determination of total dissolved solids and percentage extraction for coffee-chicory mixture

, Authors: Raksha U, Nanishankar Harohally
Version undefined posted 07 November 2024
Posted
Nov 07, 2024
10.26434/chemrxiv-2024-rzgqq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploring the Synthesis and Properties of Fluorinated Cationic Triangulenes and Their Precursors

, Authors: Ramandeep Kaur, Jules Moutet, Thomas L. Gianetti
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-gt89f
 
Category: Physical Chemistry
,
Working Paper
, Title:

Anisotropic activations controlling doublet-quartet spin conversion of linked chromophore-radical molecular qubits in fluid

, Authors: Yasuhiro Kobori, Yuya Kokado, Tsubasa Okamoto, Masaaki Fuki
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-jfv93
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating the Mechanism of Kainate Receptor and Identifying its Inhibitors Using In-Silico Techniques

, Authors: Amrutha Kara, Gaurav Sharma
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-bjcbm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Integrating Self-initialized Local Thermalizing Lindblad Operators for Variational Quantum Algorithm with Quantum Jump: Implementation and Performance

, Authors: ZHIHAO LAN, Wanzhen Liang
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-c2jf7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models

, Authors: Yi-Fan Hou, Cheng Wang, Pavlo O. Dral
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-r5prt
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning Committee Neural Network Potential Energy Surfaces for Two-Dimensional Metal-Organic Frameworks

, Authors: Yuliang Shi, Farnaz A. Shakib
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-9hmsb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microneedle arrays coated with Middle East respiratory syndrome coronavirus DNA vaccine via electrospray deposition

, Authors: Sarah Park, Nandita Jhumur, Yaxin Mo, Emran Lallow, Jerry Shan, Jeffrey Zahn, Joel Maslow, Hao Lin, David Shreiber, Jonathan Singer
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-wpl90
 
Category: Physical Chemistry
,
Working Paper
, Title:

Role of Cavity Strong Coupling on Single Electron Transfer Reaction at Electrode-Electrolyte Interface

, Authors: Takahiro Hayashi, Tomohiro Fukushima, Kei Murakoshi
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-51wmm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Highly Loaded ROS-Responsive Theranostic Lenvatinib-Prodrug Nanoparticles Produced by Dispersion Polymerization

, Authors: Sarah Spiewok, Felicitas Jansen, Jiaying Han, Markus Lamla, Max von Delius, Christian Trautwein, Laura De Laporte, Alexander JC Kuehne
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-hp2dx-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Impact of Magnetic Ion Substitution on the Crystal Structure of Multiferroic Aurivillius Phases

, Authors: Jennifer Halpin, Michael Schmidt, Roger W. Whatmore, Lynette Keeney
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-dl4jj-v2
 
Category: Polymer Science
,
Working Paper
, Title:

How Charge Regulation Affects pH-Responsive Ampholyte Uptake in Weak Polyelectrolyte Brushes

, Authors: Keerthi Radhakrishnan, David Beyer, Christian Holm
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-b10lj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting the Enhanced Chemical Reactivity in Water Microdroplets: The Case of a Diels-Alder Reaction

, Authors: Ke Gong, Abhijit Nandy, Zhexuan Song, Quan-Song Li, Ali Hassanali, Giuseppe Cassone, Shibdas Banerjee, Jing Xie
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-wwgs1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

, Authors: Paul Merrithew
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-ld07b-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging Tree-Transformer VAE with fragment tokenization for high-performance large chemical generative model

, Authors: Tensei Inukai, Aoi Yamato, Manato Akiyama, Yasubumi Sakakibara
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-77vhr-v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

, Authors: Marinella de Giovanetti, Sondre H. Hopen Eliasson, Sigbjørn Løland Bore, Odile Eisenstein, Michele Cascella
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-mxjqn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning Assisted Proton Pure Shift NMR Spectroscopy

, Authors: Veera Mohana Rao Kakita, D. Flemming Hansen
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-ln3pk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Slow dynamical modes from static averages

, Authors: Timothée Devergne, Vladimir Kostic, Massimiliano Pontil, Michele Parrinello
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-8752d-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tracking the Fate of Therapeutic Proteins Using Ratiometric Imaging of Responsive Shortwave Infrared Probes

, Authors: Pradeep Shrestha, Nimit Patel, Joseph Kalen, Syed Usama, Martin Schnermann
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-zc58k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chalcogen Vacancies as Key Drivers of Distinct Physicochemistry in MoS2, MoSe2, and MoTe2 Transition-Metal Dichalcogenide Monolayers

, Authors: Emilia Piosik, Maciej J. Szary
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-p6qn3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Diethylzinc-Amylates – Selective Halogen-Zinc Exchange Reagents at Room-Temperature

, Authors: Florian Trauner, Bilel Boutet, Flavie Rambaud, Van Nhi Ngo, dorian didier
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-52hq3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accuracy of One-Electron Technique for Estimating LUMO Energies of Triphenylamine Derivatives

, Authors: Benjamin Parks, Grant Kelly, Pamela Ubaldo, Peshala Jayamaha, Lichang Wang
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-0q839
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of Inhibitors for Amyloid-beta in Alzheimer's Disease and Cerebral Amyloid Angiopathy

, Authors: Aarav Vakani, Gaurav Sharma
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-z4k0k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Analysis of IL-13Rα2 Specific CAR T-Cells in Glioblastoma Multiforme (GBM)

, Authors: Kaavya Vemuri, Gaurav Sharma
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-nt6g8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Quantum Tunneling of 7Li Spins in Argyrodite-Type Solids

, Authors: H. Martin R. Wilkening
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-rg1xg
 
Category: Catalysis
,
Working Paper
, Title:

Repurposing hemoproteins for metal-catalyzed H atom transfer in asymmetric radical biocatalysis

, Authors: Xiang Zhang, Dongping Chen, Thomas Ward
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-dhxpx
 
Category: Chemical Education
,
Review
, Title:

Delving Into the Design and Implementation of Specifications Grading Systems in Higher Education: A Systematic Review

, Authors: William J. Howitz, Kate J. McKnelly, Renée D. Link
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-d0tf6-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Two-dimensional Bi2SeO2 and Its Native Insulators for Next-Generation Nanoelectronics

, Authors: Pedram Khakbaz, Dominic Waldhoer, Mina Bahrami, Theresia Knobloch, Mahdi Pourfath, Mohammad Rasool Davoudi, Yichi Zhang, Xiaoyin Gao, Hailin Peng, Michael Waltl, Tibor Grasser
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-72gpv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Odor Classification: Exploring Feature Performance and Imbalanced Data Learning Techniques

, Authors: Durgesh Ameta, Laxmidhar Behera, Aniruddha Chakraborty, Tushar Sandhan, Surendra Kumar, Rishav Mishra
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-76drx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Accelerated Relaxation Kinetics of Anisotropic Colloidal Nanoparticles in Acceleration Fields beyond 7251 Times Gravity: Liquid Crystalline Self-Assembly with Higher Rates and Structural Orderliness

, Authors: Pei-Xi Wang, Ling-Yan Xu, Hongbo Zhao
Version undefined posted 08 November 2024
Posted
Nov 08, 2024
10.26434/chemrxiv-2024-wrjln
 
Category: Catalysis
,
Working Paper
, Title:

A General Redox-Neutral Platform for Radical Cross-Coupling

, Authors: Áron Péter, Jiawei Sun, Jiayan He, Jet Tsien, Haoxiang Zhang, Benjamin Vokits, David Peters, Michael Mandler, Maximilian Palkowitz, Yu Kawamata, Phil Baran
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-40szn
 
Category: Catalysis
,
Working Paper
, Title:

Stable ammonia synthesis at milder and intermittent conditions on laser-induced graphene supported barium promoted Ruthenium catalyst

, Authors: Fouzia Hasan Nowrin, Mahdi Malmali
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-4kcvd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantifying the kinetics factors of the oxidase-like Ce/Fe-bimetallic nanozymes

, Authors: Mohammad Reza Hormozi Jangi
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-rwlb4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correlation Between NMR Coupling Constants and σ-Donating Properties of N-Heterocyclic Carbenes and Their Derivatives

, Authors: Radhika Gupta, Gilles Frison
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2023-wq2c1-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surfactant Control of Interfacial Reaction Rates in Aqueous Microdroplets

, Authors: Alexander Prophet, David Limmer, Kevin Wilson
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-mj9gg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

New Isostructural Family of Mixed-Metal Na-M(III)-MOFs Based on Glycolic Acid

, Authors: Bastian Achenbach, Christian Näther, Norbert Stock
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-cd3pj
 
Category: Catalysis
,
Working Paper
, Title:

Chiral N-Alkylfluorenyl-Substituted N-Heterocyclic Carbenes in Gold(I)-Catalyzed Enantioselective Cycloisomerization of 1,6-Enynes

, Authors: Robin Heinrich, Giovany Marie-Rose, Christophe Gourlaouen, Patrick Pale, Eric Brenner, Aurélien Blanc
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-qrnt9
 
Category: Physical Chemistry
,
Review
, Title:

Field-dependent relaxation profiles of biomolecular systems

, Authors: Adam Kubrak, Rajka Pejanovic, Kahinga Kamau, Danuta Kruk, Fabien Ferrage, Giacomo Parigi
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-0x8b4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Organic Solubility Prediction at the Limit of Aleatoric Uncertainty

, Authors: Lucas Attia, Jackson W. Burns, Patrick S. Doyle, William H. Green
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-93qp3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computing Ligand Binding Free Energy in a Large Flexible Pocket of a Large Protein

, Authors: Evgeny Gutkin, Chamali Narangoda, Maria Kurnikova
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-87xr8
 
Category: Polymer Science
,
Working Paper
, Title:

Electrically Conducting Porous Hydrogels by a Self-Assembled Percolating Pristine Graphene Network

, Authors: Reihaneh Mohammadi Sejoubsari, Thomas Xu, Shawn Ward, Nishadi Bandara, Zhihao Zhang, Douglas Adamson
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-hs69p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhancing the rectification effect of hydrogel-based stretchable ionic diodes through incorporating cations with high valence

, Authors: Pengfei Xu, Xia Wu, Peng Pan, Xinyu Liu
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-4hr3j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nonenzymatic Carboxylate Phosphorylation in Water

, Authors: Weiqiang Chen, Joris Zimmermann, Jonas Dechent, Joseph Moran
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-pjx2h
 
Category: Catalysis
,
Working Paper
, Title:

Carbon footprint comparison of liquid organic hydrogen carriers cycled thermochemically and electrochemically

, Authors: Moses D. Chilunda, Sarvarjon A. Talipov, Elizabeth J. Biddinger
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-7f2l6-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Extreme Isotopic Fractionation in CO and H2 Formed in Formaldehyde Photolysis; Theory and Experiment

, Authors: Luisa Pennacchio, Zacharias Liasi, Andreas E. Hillers-Bendtsen, Thomas Röckmann, Kurt Mikkelsen, Matthew S. Johnson
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-vd15w-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Approaches for Determining Molecular Packing of Organic Semiconductors: Toward Accurate Crystal Structure Prediction

, Authors: Takuya Seki, Yudai Shinozaki, Ryosuke Ito, Shunsuke Sato, Jun Takeya, Toshihiro Okamoto, Go Watanabe
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-pvk9d-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Symmetry-breaking charge-separation in a subphthalocyanine dimer resolved by two-dimensional electronic spectroscopy

, Authors: Giovanni Bressan, Isabelle Chambrier, Andrew Cammidge, Stephen Meech
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-864rm-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Self-Assembly, Rearrangement and Disassembly of {Cr6} Horseshoe Oligomers

, Authors: Niklas Geue, Dhaneesh Gopalakrishnan, Jimin Ham, Shengpeng Huang, Grigore Timco, Neil Burton, Richard Winpenny, Kelvin Anggara, Perdita Barran
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-zfhsx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct photochemical control of imine exchange reactions

, Authors: Harry Robson, Petr Kovaricek
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-q7rc7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes

, Authors: Qining Wang, Simon M. Vornholt, Patrick Melix, Filip Formalik, Zhihengyu Chen, Luke M. Tufaro, Jian Liu, Boris V. Kramar, Zhiwei Wang, Lin X. Chen, Randall Q. Snurr, Karena W. Chapman, Justin M. Notestein, Joseph T. Hupp
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2023-z007q-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Reactivity of an Olefin Metathesis-Catalyzing Ruthenium Complex with a Selenoether Moiety in the Benzylidene Ligand

, Authors: Tsubasa Kinugawa, Seishu Mitsusada, Naoki Orito, Takashi Matsuo
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-z2k6b-v2
 
Category: Catalysis
,
Working Paper
, Title:

Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates

, Authors: Richard Procter, Carla Alamillo-Ferrer, Usman Shabbir, Phyllida Britton, Dejan-Krešimir Bučar, Alexandre Dumon, Henry Rzepa, Jordi Bures, Andrew Whiting, Tom Sheppard
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-b1lz5
 
Category: Materials Science
,
Working Paper
, Title:

Data Efficiency of Classification Strategies for Chemical and Materials Design

, Authors: Quinn Gallagher, Michael Webb
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-1sspf-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data

, Authors: Rebecca Lindsey, Sorin Bastea, Sebastien Hamel, Yanjun Lyu, Nir Goldman, Vincenzo Lordi
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-s1fs5-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)

, Authors: Tzu Yu Wang, Simon P. Neville, Michael S. Schuurman
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-3h77f-v2
 
Category: Materials Science
,
Working Paper
, Title:

Nanodroplets of Metal Carbonate Conform to Critical Nuclei of Classical Nucleation Theory

, Authors: Shu Li Li, Lin Yi-Tan, Hsi-Ching Tseng, Yuan-Jia Fan, Shing-Jong Huang, Eric Chung-Yueh Yuan, Chun-Yi David Lu, Jerry Chun Chung Chan
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-16j0s-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Prescreening of Liquid Density and Surface Tension for Synthetic Aviation Turbine Fuels by Nuclear Magnetic Resonance Atom Types

, Authors: Robert Parker, Mark Kelly, Tiarnán Watson-Murphy, Mohammad Reza Ghaani, Stephen Dooley
Version undefined posted 11 November 2024
Posted
Nov 11, 2024
10.26434/chemrxiv-2024-v3m2s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Designing Molecular and Two Dimensional Metalloporphyrin Catalysts for the Electrochemical CO2 Reduction Reaction

, Authors: Amira Uddin, Rachel Crespo-Otero, Devis Di Tommaso
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-16402
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comprehensive evaluation of the analytical efficiency of combustion ion chromatography for per- and polyfluoroalkyl substances in biological and environmental matrices

, Authors: John Michael Aguilar, Mindula Wijayahena, Logan Running, Kharittha Phatthanawiwat, Aree Choodum, Joshua Wallace, Diana Aga
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-l43p2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges

, Authors: Gautam Stroscio, Nir Goldman
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-fgz5m-v2
 
Category: Materials Science
,
Working Paper
, Title:

Rotator Phases in Chemically Recyclable Oligocyclobutanes

, Authors: Hang Zhang, Shawn Maguire, Cherish Nie, Rodney Priestley, Paul Chirik, Richard Register, Emily Davidson, Michael Webb
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-s1dj5-v3
 
Category: Catalysis
,
Working Paper
, Title:

Resorcinol–Formaldehyde/TiO2 Polymer Composites: Efficient Photocatalysts for Water Oxidation to Hydrogen Peroxide

, Authors: Addisalem Abebe, Ravinder Kaushik, Sunil Kumar, Iswar Chandra Mondal, Subrata Ghosh, Aditi Halder
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-8hcwc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfur-locked multiple resonance emitters for high performance orange-red/deep-red OLEDs

, Authors: Yexuan Pu, Qian Jin, Yuewei Zhang, Chenglong Li, Lian Duan, Yue Wang
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-6vqxf
 
Category: Nanoscience
,
Working Paper
, Title:

Cells Respond to ECM Contexts via Integrin-Ligand Lifetimes: Rediscovery of Loading Rate Enhancement through Bayesian Refinement of Force Spectrum Analysis

, Authors: Xueyi Yang, Xu Zhang, Yue Xu, Chuanwen Guo, Shenghan Gao, Huitong Jin, Chun Yang
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-sgrqh
 
Category: Catalysis
,
Working Paper
, Title:

Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations

, Authors: Janko Čivić, Iñaki Tuñón, Jeremy Harvey
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-58xnt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anti-Friedel-Crafts alkylation via electron donor-acceptor photoinitiated autocatalysis

, Authors: David M. Vahey, Manting Mu, Shannon A. Bonke, Timo Sommer, Prithvi Vangal, Carl Mallia, Max García-Melchor, Erwin Reisner
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-g31v9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 2-Aminobenzo[b]thiophenes via an Intramolecular Dehydrogenative C–S Bond Formation Effected by Iodine(III) Reagents

, Authors: Dmitry Bugaenko, Alexander Karchava
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-g66jr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhanced stability and properties of benzene-1,3,5-tricarboxamide supramolecular copolymers through engineered coupled equilibria

, Authors: Huanjun Kong, Antonio Valverde-González, Régina Maruchenko, Laurent Bouteiller, Matthieu Raynal
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-7rt69
 
Category: Catalysis
,
Working Paper
, Title:

Enzymatic metal-hydrogen atom transfer with a cobalt protoporphyrin cofactor

, Authors: Lydia Perkins, Carly Masonheimer, Michael Rourke, Reece Gardner, Ryan Hall, Thomas Brunold, Andrew Buller
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-qpr3t
 
Category: Materials Chemistry
,
Working Paper
, Title:

Design and Evaluation of Dansyl-Derived Chemosensors for Disulfide-Cleavage-Triggered Detection: Photophysical, Metal Sensing, and Thermometric Applications

, Authors: Igor Lourenço, Frederico Duarte, Georgi M. Dobrikov, Atanas Kurutos, José Luis Capelo-Martinez, Hugo M Santos, Carlos Lodeiro
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-jl88c
 
Category: Chemical Education
,
Working Paper
, Title:

Math matters or maybe not: An astonishing independence between math and rate of learning in chemistry

, Authors: Kenneth R. Koedinger, Mark Blaser, Elizabeth A. McLaughlin, Hui Cheng, David J. Yaron
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-bms6x
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Computational Studies on the Functional and Structural Impact of Pathogenic Mutations in Enzymes

, Authors: Upeksha C. Dissanayake, Arkanil Roy, Yazdan Maghsoud, Sarthi Polara, Tanay Debnath, G. Andrés Cisneros
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-4jf0z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations

, Authors: Ngoc Lan Le Nguyen, Ondrej Tichacek, Pavel Jungwirth, Hector Martinez-Seara, Philip E. Mason, Elise Duboué-Dijon
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-b804r
 
Category: Polymer Science
,
Working Paper
, Title:

Surface-Functionalized Layered Double Hydroxides (LDHs) Nanoplatelets for Enhanced Thermal Stability of Plasticized Polyvinyl Chloride (PVC) films

, Authors: Hossein Ipakchi, Kushal Panchal, Roozbeh Mafi, Li Xi
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-lj0fb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed [4+1] Sila-Cycloaddition: A Divergent Synthesis of Silacarbocycles from Trichlorosilanes

, Authors: Liangliang Qi, Peng-Fei Xu, Yu-Ke Wu, Xiaobo Pang, Xing-Zhong Shu
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-pc23m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multi-agent-network-based idea generator for zinc-ion battery electrolyte discovery

, Authors: Matthew J. Robson, Shengjun Xu, Zilong Wang, Qing Chen, Francesco Ciucci
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-b7pr1
 
Category: Materials Science
,
Working Paper
, Title:

Dye-loaded polymeric nanorods as bright fluorescent nano-platforms for efficient cellular uptake and bioimaging

, Authors: Remi Pelletier, Anila Hoskere Ashoka, Deep S. Biswas, Elisabete Cruz Da Silva, Andrey S. Klymchenko
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-8xjfw
 
Category: Catalysis
,
Working Paper
, Title:

Boron, Aluminium, and Gallium Fluorides as Catalysts for the Defluorofunctionalisation of Electron-Deficient Arenes: The Role of NaBArF4 Promoters

, Authors: Wenbang Yang, Andrew White, Mark Crimmin
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-dqlqf
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Greenhouse Gas Accounting Procedures in Low Carbon Fuel Policies Lead to Undervalued Benefits of Miscanthus-based Sustainable Aviation Fuel

, Authors: Dalton Stewart, Wenjun Guo, Yalin Li, Xinxin Fan, Jonathan Coppess, Madhu Khanna, Jeremy Guest
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-lnmv4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxetane as a part of modern medicinal chemistry toolbox: the case of 3,3-disubstituted building blocks

, Authors: Eduard Litskan, Oleksandr Semenchenko, Serhii Lynnyk, Dmitry Granat, Bohdan Vashchenko, Anastasiia Hoida, Daria Tolmachova, Dmytro Leha, Oleksandr Grygorenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-95r5v
 
Category: Organic Chemistry
,
Working Paper
, Title:

The use of Ni(cod)(dq) (COD: 1,5-cyclooctadiene; DQ: duroqui-none) for the dehalogenative coupling polycondensation to π-conjugated polyarylenes

, Authors: Naoki Noda, Maho Umeda, Kentaro Okano, Masaki Horie, Atsunori Mori
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-1rfzp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Seven and more membered cyclic anhydrides in the Castagnoli-Cushman Reaction

, Authors: Mykola Avramenko, Mykhailo Adamovskyi, Andrii Fedyk, Stanislav Prydma, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 12 November 2024
Posted
Nov 12, 2024
10.26434/chemrxiv-2024-s65hn
 
Category: Materials Science
,
Working Paper
, Title:

Increasing Atomic Electron Cloud Density Leads to Formation of Body Centered Cubic (BCC) Gold

, Authors: Hengfei Gu, Jie Ren, Songquan Wu, Mingyuan Li, Lifeng Zhang, Chengze Liu, Fusen Yuan, Fuzhou Han, Yingdong Zhang, Muhammad Ali, Wenbin Guo, Geping Li
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-4dllk-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Pressure-Controlled Nanopipette Sensing in the Asymmetric-Conductivity Configuration

, Authors: Sebastian A. Skaanvik, Xinyu Zhang, Ian J. McPherson, Yuqing Wang, Anne-Kathrine K. Larsen, Steffan M. Sønderskov, Patrick R. Unwin, Tomaso Zambelli, Mingdong Dong
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-07m1q
 
Category: Energy
,
Working Paper
, Title:

All-graphite microchannel microbial fuel cells with high-power generation and conversion efficiency

, Authors: Linlin Liu, William Varroy, Marc-Antoine Bansept, Changhong Cao, Denis Boudreau, Jesse Greener
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-dtjvk
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Membrane Technology for Pathogenic Virus Removal: A Comprehensive Review of Centralized and Decentralized Water Treatment Processes

, Authors: Rui Wang
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-3v3jg
 
Category: Catalysis
,
Working Paper
, Title:

Merging Heterogeneous Graphitic Carbon Nitride Photocatalysis with Cobaloxime Catalysis in Uphill Dehydrogenative Synthesis of Anilines

, Authors: Sonia Zoltowska, Stefano Mazzanti, Sara Stolfi, Jingsan Xu, Matej Huš, Ana Oberlintner, Matic Pavlin, Paolo Ghigna, Blaž Likozar, Piero Torelli, Luca Braglia, Davide Ravelli, Maurizio Fagnoni, Iker Agirrezabal-Telleria, Markus Antonietti, Oleksandr Savateev
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-jqmqb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

STD and WLOGSY NMR Based Fingerprinting Reveals Subtle and Biologically Relevant Differences in Short Linear Motif Binding

, Authors: Marwaan Rylands, Daniel Kusza, David Clarke, Beatriz de la Torre, Fernando Albericio, Adrienne Edkins, Clinton Veale
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-n8wc5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient Piancatelli rearrangements of HMF derivatives under microwave activation or subcritical water conditions to produce functionalized hydroxylated cyclopentenones

, Authors: Sparta YOUSSEF-SALIBA, Clémentine MAYET, Elsa VAN ELSLANDE, Géraldine LE GOFF, Jean-Francois BETZER
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-vxxlr
 
Category: Nanoscience
,
Working Paper
, Title:

Statistical Analysis of HAADF-STEM Images to Determine the Surface Coverage and Distribution of Immobilized Molecular Complexes

, Authors: Sungho Jeon, Hannah S. Nedzbala, Brittany L. Huffman, Adam J. Pearce, Carrie L. Donley, Xiaofan Jia, Gabriella P. Bein, Jihoon Choi, Nicolas Durand, Hala Atallah, Felix N. Castellano, Jillian L. Dempsey, James M. Mayer, Nilay Hazari, Eric A. Stach
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2023-xxqlv-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging a separation of states method for relative binding free energy calculations in systems with trapped waters

, Authors: Swapnil Wagle, Pascal Merz, Yunhui Ge, Christopher Bayly, David Mobley
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-64r7z-v2
 
Category: Materials Science
,
Working Paper
, Title:

On the mechanism of electron-beam-induced structural degradation in ZIF-8 and its electron dose tolerance

, Authors: Pritam Banerjee, Kathrin L. Kollmannsberger, Roland A. Fischer, Joerg Jinschek
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-v3w9x-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials

, Authors: Julong Jiang, Zhi Jian Wang, Ruben Staub, Yu Harabuchi, Alexandre Varnek, Jian Ping Gong, Satoshi Maeda
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-7kf7h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stable and responsive atropisomerism around a carbon–iodine bond

, Authors: Naohiko Yoshikai, Shohei Abe, Jun Kikuchi, Arimasa Matsumoto
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-t16qt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Imidazopyridine Derivatives Targeting Cytochrome bd Oxidase: A Promising Strategy to Combat Tuberculosis

, Authors: Afzal Shaik, Sreecharan Ekambarapu, Nitin Kalia, Srikanth Danaboina, Srinivas Nanduri
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-xt0rj
 
Category: Catalysis
,
Working Paper
, Title:

Discovery of a Concerted Mechanism in Arylmalonate Decarboxylase Expands the Catalytic Scope for Cofactor-free C-C Bond Cleavage

, Authors: Elske van der Pol, Thomas Schlatzer, Gyula Hoffka, Bruno di Geronimo, Johannes Eder, Anna Katharina Schweiger, Marianna Karava, Roland Fischer, Daniel Kracher, Dominik Gross, Romas Kazlauskas, Kenji Miyamoto, Shina Caroline Lynn Kamerlin, Rolf Breinbauer, Robert Kourist
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-r66k2
 
Category: Catalysis
,
Working Paper
, Title:

Alkyl Sulfonyl Fluorides as Ambiphiles in the Stereoselective, Palladium(II)-Catalyzed Cyclopropanation of Unactivated Alkenes

, Authors: Yilin Cao, Warabhorn Rodphon, Turki Alturaifi, Al Lisboa, Zhouyang Ren, Job Struijs, Hui-Qi Ni, Taras Savchuk, Pavel Mykhailiuk, Richard Loach, Shouliang Yang, Indrawan McAlpine, Donna Blackmond, Peng Liu, K. Barry Sharpless, Keary Engle
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-pdplt
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing the Crystal Structures of Perfluoroiodoarenes (PFIArs) for the Design of Halogen-Bond Donor Catalysts

, Authors: Masayuki KATO, Fumio NAKASHIMA, Naoya OHTSUKA, Yukina NISHIOKA, Atsuto IZUMISEKI, Takeshi FUJINAMI, Shunya OISHI, Toshiyasu SUZUKI, Norie MOMIYAMA
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2023-sq0fl-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Assisted Nanopatterning of Tin-based Inorganic Resist: Effect of Peripheral Functional Group Population on Resolution and Sensitivity

, Authors: Santu Nandi, Ketaki Ghosh, Sunil Kumar, Iswar Chandra Mondal, Manvendra Chauhan, Lalit Khillare, Satinder Kumar Sharma, Kenneth E Gonsalves, Subrata Ghosh
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-rlb7j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph neural network for 3-dimensional structures including dihedral angles for molecular property prediction

, Authors: Sri Abhirath Reddy Sangala, Shampa Raghunathan
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-jlwh5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Learning High Coverage Sets of Complementary Reaction Conditions

, Authors: Sofia Sivilotti, David Friday, Nicholas Jackson
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-37bpl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Access to Arynes from Arenes via Formal Dehydrogenation: Increased Efficiency and Scope, Synthetic Applications and Mechanistic Analysis

, Authors: Riley Roberts, Bryan Metze, Nicole Javaly, Theresa McCormick, David Stuart
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-04r0l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Hexametallic Copper Aluminylene Aluminyl

, Authors: Fabian Dankert, Arbias Kadriu, Eva Hevia
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-r1wz8
 
Category: Materials Science
,
Review
, Title:

Workflows for Artificial Intelligence

, Authors: Jörg Behler, Gábor Csányi, Lucas Foppa, Kisung Kang, Marcel F. Langer, Johannes T. Margraf, Akhil S. Nair, Thomas A. R. Purcell, Patrick Rinke, Matthias Scheffler, Alexandre Tkatchenko, Milica Todorović, Oliver T. Unke, Yi Yao
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-vw06p
 
Category: Catalysis
,
Working Paper
, Title:

Ni–Mo Composites Deliver Performance Parity with Pt–Ru in Anion Exchange Membrane Water Electrolyzer Cathodes

, Authors: Advay Shirwalkar, Manjodh Kaur, Sichen Zhong, Max Pupucevski, Keda Hu, Yushan Yan, Judith Lattimer, James McKone
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-lcdmt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Abstraction of Hydride from Alkanes and Dihydrogen by the Perfluorotrityl Cation

, Authors: Derek Leong, Achyut Gogoi, Tapas Maity, Chun-I Lee, Nattamai Bhuvanesh, Osvaldo Gutierrez, Oleg Ozerov
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-lvspd
 
Category: Energy
,
Working Paper
, Title:

Sulfonated Benzo[c]cinnolines for Alkaline Redox-Flow Batteries

, Authors: Siddhant Singh, Jessica Tami, Cameron Gruich, Bichlien Nguyen, Jake Smith, Bryan Goldsmith, Anne McNeil, David Kwabi
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-zrt0b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fluorescence Microscopy Imaging of Light-Harvesting in Self-Assembled Nanofibers of Naphthalenediimides towards Perylenediimide Guests

, Authors: Ramarani Sethy, Arnaud Brosseau, Takuya Nakashima, Tsuyoshi Kawai, Rémi Métivier
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-0cvjg
 
Category: Materials Science
,
Working Paper
, Title:

DFT Studies on the Ground State, First Singlet Excited State, and Triplet State of Triphenylamine and Its Dimer

, Authors: Malachi Johns, Muhammad Shahbaz, Lichang Wang
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-lcm9x
 
Category: Catalysis
,
Working Paper
, Title:

Structural Insights into the Mechanism of a Vanadium-Dependent Bromoperoxidase Enabled by High-Resolution Cryo-EM

, Authors: Logan Z. Hessefort, Dewight R. Williams, Kyle F. Biegasiewicz
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-6mlkx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhanced Near-Infrared Photogenerated Carrier Transfer via Doublet-State Excitation in D-π-A Structures for Biosensing

, Authors: Hong Yang, Chaofeng Huang, Wang Li, Yongji Wang, Kaiyuan Wang, Zhuang Wang, Ying Wang, Songqin Liu, Yanfei Shen, Yuanjian Zhang
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-43vjq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Could HIV-Vif complex docking ligands protect human-A3G?

, Authors: julio coll
Version undefined posted 13 November 2024
Posted
Nov 13, 2024
10.26434/chemrxiv-2024-l0z77
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Analytical Characterization of Interleukin-6 Aggregation During Refolding

, Authors: Yuichi Nakahara, Yuta Endo, Yutaka Matsuda, Shunsuke Yamazaki, Mayumi Watanabe, Yutaka Sato, Masayo Date, Naoyuki Yamada, Yoshiyuki Takahara, Kazutoshi Takahashi, Keisuke Kato, Takahiro Okasora, Daisuke Ejima
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-6rh12
 
Category: Catalysis
,
Working Paper
, Title:

Oxidant-assisted methane pyrolysis

, Authors: Marco Gigantino, Henry Moise, Dimitri Saad, Jacob Fishman, Alexander Nelson, Harry Voorhis, Eddie Sun, Adam Brandt, Arun Majumdar, Matteo Cargnello
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-5mtf2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Edge-Functionalization of Corannulene-Coronene Hybrid Nanographenes

, Authors: Jovana Stanojkovic, Natalia Terenti, Mihaiela Stuparu
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-v0vcg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photodissociation Dynamics of Indole using Multi-Configuration Time-dependent Hartree Method

, Authors: Soumyadip Ray, Sudip Sasmal, Padmabati Mondal
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-wtrg5
 
Category: Organic Chemistry
,
Review
, Title:

Copper catalyzed expeditious synthesis of α-ketoamides: a review of synthesis and mechanism of reactions

, Authors: Sharada Prasanna Swain, Amit Gautam, Biswa Ranjan Swain, Sonali B. Jethy
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-lws2w-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Noncanonical Electron Donor-Acceptor Model: Photoinduced Charge Transfer Between Metal-Based Photocatalyst and Inorganic Base

, Authors: panpan bao, Linbin Niu, Wenjing Zhang, Shi-Jun Li, Yu Lan
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-t1tm5
 
Category: Energy
,
Working Paper
, Title:

A novel approach for the synthesis of MgCl+ and Mg2+ cationic electrolytes: the effect of polydentate ethers on the structure and electrochemistry of chlorides bridged magnesium phenyl aluminates

, Authors: Yogendra Kumar, BEN Dlugatch, Ananya Maddegalla, Yuri Glagovsky, Natalia Fridman, Sri Harsha Akella, Nicole Leifer, Doron Aurbach, Dmitry Bravo-Zhivotovski, Malachi Noked
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-d89tx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unified Mechanics on Thermodynamics, Classical Mechanics, Quantum Mechanics

, Authors: Henmei Ni
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-35kds-v6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Microflow liquid chromatography coupled to multinozzle electrospray ionization for improved lipidomics coverage of 3D clear cell renal cell carcinoma

, Authors: Sergey Girel, Mathieu Galmiche, Mathis Fiault, Valentin Mieville, Patrycja Nowak-Sliwinska, Serge Rudaz, Isabel Meister
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-9mt19-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Association Kinetics for Perfluorinated n-Alkyl Radicals

, Authors: Hrishikesh Ram, Yuri Georgievskii, Sarah Elliott, Stephen Klippenstein
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-9m3pc-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reversible Small Molecule pan-Ras Inhibitors Display Tunable Affinity for the Active and Inactive forms of Ras.

, Authors: Charles Parry, Francesca Pellicano, Alexander W. Schüttelkopf, Kim Beyer, Justin Bower, Amy Bryson, Kenneth S. Cameron, Nichole M. Cerutti, Jonathan P. Clark, Stuart Davidson, Keneth Davies, Martin J. Drysdale, Jeffrey Engelman, Anna Estevan-Barber, Andrea Gohlke, Christopher H. Gray, Daniel A. Guthy, Min Hong, Alana Hopkins, Luke Hutchinson, Jennifer Konczal, Michel Maira, Duncan McArthur, Mokdad Mezna, Heather McKinnon, Ridvan Nepravishta, Nils Ostermann, Camila Pasquali, Katie Pollock, Angelo Pugliese, Nicholas Rooney, Niko Schmiedeberg, Paul Shaw, Camilo Velez-Vega, Christopher West, Ryan West, Frederic Zecri, John B. Taylor
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-nsd7r-v2
 
Category: Chemical Education
,
Working Paper
, Title:

What I Learned from Analyzing Accurate Mass Data of 3000 SI Files

, Authors: Mathias Christmann
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-984wc-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pairing a Global Optimization Algorithm with EXAFS to Accelerate Prediction of Lanthanide Structures in Solution

, Authors: Thomas Summers, Difan Zhang, Josiane Sobrinho, Ana de Bettencourt-Dias, Roger Rousseau, Vassiliki-Alexandra Glezakou, David Cantu
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-lgkjh-v3
 
Category: Energy
,
Working Paper
, Title:

Fast Fourier Transform-Based Distribution of Relaxation Times Analysis for Efficient and Flexible Time-Domain Electrochemical Impedance Characterization

, Authors: Baptiste Py, Francesco Ciucci
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-p2zwf-v2
 
Category: Catalysis
,
Working Paper
, Title:

An atomically precise Pt17 nanocluster: their electronic structure and high activity for a hydrogen evolution reaction

, Authors: Kazutaka Oiwa, Kaoru Ikeda, Ryuki Kurosaki, Kotaro Sato, Naoki Nishi, Haruna Tachibana, Md. Ahsanul Haque, Tokuhisa Kawawaki, Kenji Iida, Yuichi Negishi
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-trrzk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The transfection potency of lipid nanoparticles containing mRNA depends on relative loading levels

, Authors: Suiyang Liao, Shuangyu Wang, Abishek Wadhwa, Alex Birkenshaw, Kevin Fox, Miffy Hok Yan Cheng, Irafasha C. Credo, Armando Alcazar Magana, Nuthan Vikas Bathula, Chiao Hao Ho, Melody Cheng, Leonard J. Foster, Kenneth W. Harder, Colin J.D. Ross, Pieter R. Cullis, Anna K. Blakney
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-l9fn9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Multipoint Validation of Quantification in Capillary Electrophoresis Mass Spectrometry Proteomics: Isobaric Multiplexing with Tandem Mass Tags

, Authors: Laura Rodriguez, Camille Lombard-Banek, Vi Quach, Sam Choi, M. Chiara Manzini, Peter Nemes
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-kqjt2
 
Category: Polymer Science
,
Working Paper
, Title:

Advanced Mechanical and Functional Properties of Amphiphilic Polymer Conetworks through Hierarchical Reinforcement with Peptides and Cellulose Nanocrystals

, Authors: Sara T. R. Velasquez, Daseul Jang, Jessica Thomas, Patrick Grysan, LaShanda T. J. Korley, Nico Bruns
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-qq1gb
 
Category: Nanoscience
,
Working Paper
, Title:

AI-driven simulation of stochastic electrochemiluminescence

, Authors: Klaus Mathwig
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-hhnzs
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation

, Authors: Parinya (Lewis) Tangpakonsab, Alexander Genest, Gareth Parkinson, Günther Rupprechter
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-q61wb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antiadhesive glycoconjugate metal complexes targeting pathogens Pseudomonas aeruginosa and Candida albicans

, Authors: Karolina Wojtczak, Emilie Gillon, Diana Bura, Karen Richmond, Megan Joyce, Emma Caraher, Keela Kessie, Trinidad Velasco-Torrijos, Cristina Trujillo, Anne Imberty, Kevin Kavanagh, Gordon Cooke, Joseph P. Byrne
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-wkdpf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a Highly Selective Synthesis of 4-Substituted Tetrahydroquinolines: Substrate Scope and Mechanistic Study

, Authors: Jeanette Piña, Lupita Aguirre, Levi Litwiller, Hai Ly, Michael Crockett, Andy Thomas
Version undefined posted 14 November 2024
Posted
Nov 14, 2024
10.26434/chemrxiv-2024-rbbcl
 
Category: Catalysis
,
Working Paper
, Title:

Graphitic C6N6-supported Dual Cu/Zn Single-Atom Catalyst Mimicking Allosteric Regulation for Intelligent Switching Biosensing

, Authors: Qing Hong, Caixia Zhu, Kaiyuan Wang, Hong Yang, Wang Li, Kaiqing Wu, Yanfei Shen, Songqin Liu, Xuejiao J. Gao, Yuanjian Zhang
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-8h98c-v2
 
Category: Catalysis
,
Working Paper
, Title:

Ru-nitrosyl complex salts as efficient catalysts for the reversible CO2 hydrogenation/FA dehydrogenation in ionic liquids

, Authors: José Tiago Menezes Correia, Valeria Nori, Mike Steffen Bernhard Jørgensen, Alexander Tobias Nikol, Martin Nielsen
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-hfw1x
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Indirect Detection of the Protons in and Around Biradicals and their Mechanistic Role in MAS-DNP

, Authors: Satyaki Chatterjee, Faith J. Scott, Snorri Th. Sigurdsson, Amrit Venkatesh, Frederic Mentink-Vigier
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-8qtxk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Azide- and Transition-Metal-Free Access to Sulfonyl Amidines via C(sp2)-N Coupling of Trifluoroborate-Iminiums with N-Fluorobenzenesulfonimide

, Authors: Damijan Knez, Andrej Sterman, Izidor Sosic, Franc Perdih, Gonzalo Darío Nuñez, Tilen Knaflic, Denis Arcon, Maria Besora, Jorge Juan Carbó, Elena Fernández, Zdenko Casar
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-s7z77
 
Category: Catalysis
,
Working Paper
, Title:

Identification and Characterisation of Pyrimidine Nucleoside 2'-Hydroxylase

, Authors: Ferdinand Genz, Florian Friedrich, Christoph Lönarz, Oliver Einsle, Manfred Jung, Michael Müller, Nico D. Fessner
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-7cc6d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anomeric Selectivity of Glycosylations Through a Machine Learning Lens

, Authors: Natasha Videcrantz Faurschou, Victor Friis, Priyanka Raghavan, Christian Marcus Pedersen, Connor W. Coley
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-jw9dx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Two-Dimensional Size Exclusion-Reversed Phase Liquid Chromatography for Quantitative Analysis of L1 Proteins in Complex Vaccine Matrices

, Authors: Arthur J. Arcinas, Eli J. Larson, Eric P. Buchhalter, Zachary D. Dunn, Heather Wang, Andrew N. Singh, Rodell C. Barrientos, Ophelia Ukaegbu, Malini Mukherjee, Emmanuel Appiah-Amponsah, Erik L. Regalado
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-z9ls1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Molecular Structure Elucidation: MultiModalTransformer for both simulated and experimental spectra

, Authors: Martin Priessner, Richard Lewis, Jon Paul Janet, Isak Lemurell, Magnus Johansson, Jonathan Goodman, Anna Tomberg
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-zmmnw
 
Category: Materials Science
,
Working Paper
, Title:

Unraveling the Nanoscopic Strain Evolution in Single Crystal Cathodes

, Authors: Jing Wang, Tongchao Liu, Weiyuan Huang, Lei Yu, Tianyi Li, Xiaojing Huang, Xianghui Xiao, Lu Ma, Tao Zhou, Martin V. Holt, Haozhe Zhang, Rachid Amine, Wenqian Xu, Luxi Li, Jianguo Wen, Ying Shirley Meng, Khalil Amine
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-06ktk
 
Category: Polymer Science
,
Working Paper
, Title:

Controlled Gel Toughening with Tetrafunctional Cyclobutane Mechanophores

, Authors: Abraham Herzog-Arbeitman, Ilia Kevlishvili, Devosmita Sen, Julianna Lian, Joshika Chakraverty, Shu Wang, Bradley Olsen, Heather Kulik, Stephen Craig, Jeremiah Johnson
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-j366f
 
Category: Energy
,
Working Paper
, Title:

Role of silicon as structural stabilizer and redox-active element in multicomponent (Sn, Sb, Fe, Si) alloy electrodes for Na-ion batteries

, Authors: Yuliia Kravets, Yanan Sun, Hui Wang, Philipp Adelhelm
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-3qd97
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ultrasoft, Elastic, and Ionically Conductive Polyethylene Glycol/Ionic Liquid Bottlebrush Ionogels

, Authors: Pengfei Xu, Siddhartha Challa, Xia Wu, Shaojia Wang, Peng Pan, Xinyu Liu
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-rrgfn
 
Category: Catalysis
,
Working Paper
, Title:

Earth-abundant manganese nitride catalysts for mild-condition ammonia synthesis

, Authors: Weiye Qu, Pranav Roy, Canhui Wang, Fan Bu, Xinsui Zhang, Zimin He, Michael Tsapatsis, Brandon C. Bukowski, Chao Wang
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-nwlrm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Preparation of closo-decaborate by pyrolysis of tetraethylammonium borohydride: revision and optimization for large-scale production

, Authors: Artem Mishchenko, Yulian Lishchenko, Andriy Kozytskiy, Kateryna Konysheva, Yulia Satska, Serhiy Ryabukhin, Dmytro Volochnyuk, Sergey Kolotilov, Yuliya Rassukana
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-hrc1c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Substituted Cyclopropanols via Sequential Cyclopropanation and Oxidative Hydrolysis of Vinylboronates

, Authors: Serhii Shuvakin, Oleksii Serhieiev, Maksym Dashko, Viacheslav Pendiukh, Sergey Ivonin, Svetlana Shyshkina, Alexander Rozhenko, Olexandr Pashenko, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-bx90w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Visualizing biomolecules within living microglia in complex environments using a clickable small fluorogenic compound

, Authors: Yeongran Hwang, Wonju Kim, Xiao Liu, Minkyo Jung, Srikanta Sahu, Ji-Young Mun, Young-Tae Chang, Beomsue Kim
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-kq3lz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revealing the Role of Local Octahedral Distortions in Hybrid Halide Perovskites Through Physical-Informed Data-Driven Machine Learning

, Authors: Xian Chen, Zhe-Ning Chen, Tianmin Wu, Jun Chen
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-klnhr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Instruction set and language for chemical nomenclature

, Authors: Ezequiel López-Rubio
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-5b4dn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Robust Protein-Ligand Interaction Modeling Integrating Physical Laws and Geometric Knowledge for Absolute Binding Free Energy Calculation

, Authors: Qun Su, Jike Wang, Qiaolin Gou, Renling Hu, Hui Zhang, Linlong Jiang, Tianyue Wang, Yifei Liu, Chao Shen, Yu Kang, Chang-Yu Hsieh, Tingjun Hou
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-9k6z7
 
Category: Chemical Education
,
Working Paper
, Title:

Observational study of student engagement and its relationship to design elements of remote discussion sections

, Authors: Ashley Shin, Dayanni Bhagwandin, Rachel Prado, Konkana Ghoshal, Samantha Mensah, Shanna Shaked, Jennifer Casey
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-tvjm9
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A consistent set of thermophysical properties of methane curated with machine learning

, Authors: Matheus Maximo-Canadas, Rubens Caio Souza, Julio Cesar Duarte, Jakler Nichele, Leonardo Santos de Brito Alves, Luis Octavio Vieira Pereira, Ligia Gaigher Franco, Itamar Borges Jr
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-gthhs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the Finite Size and Surface Relaxation Effects on the Surface States of Bi2Se3 Family Topological Insulators

, Authors: Guorong Weng, Anastassia N. Alexandrova
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-g9pt8-v3
 
Category: Materials Science
,
Working Paper
, Title:

Stepwise kinetics of the Early-Stage Nucleation in Chiral Perovskites via Ab Initio Molecular Dynamics and Free- Energy Calculations

, Authors: Adriana Pietropaolo, Mariagrazia Fortino, Gioacchino Schifino, Matteo Salvalaglio
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-2nd8t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pristine and Cu-decorated ψ-graphene-based materials for CO2 activation: A DFT(D)+ U Study

, Authors: Kamal Kumar, Nora de Leeuw, Jost Adam, Abhishek Kumar Mishra
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-ztx08-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electric Vehicle Pattern-based Battery Cycling Dataset and Its Application in Predicting Rapid Degradation

, Authors: Jaewook Lee, Seonyoung Jegal, Mikyung Chung, Seunghyun Kim, Min Jun Kim, Dong-Wook Koh, Jay H. Lee
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-db29k-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-selective Aryne Formation from Aryl Sulfonium Salts En-abled by Intramolecular Functional Group Translocation.

, Authors: Lu Deng, Bo Xiao, Meng Zhou, hairong cao, Tian-Yu Sun, zhe dong
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-b2wss
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fluoroalkenes from the Defluoroalkylation of Trifluoromethane

, Authors: Hodan Warsame, Sarah Patrick, James Bull, Philip W. Miller, Mark Crimmin
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-v6xtr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Phosphoryl-Deoxygenated Access to Cationic Phosphacycles Enabled by Intramolecular SEAr process of Pentavalent Phosphorus Cations

, Authors: Huang Haiyang, Longgen Sun, Zhichao Mei, Jiang Bai, Chao Chen, Mengyao You, Yanli Wu, Haixin Ding, Qiang Xiao
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-dlx0q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Digging through the (statistical) dirt: A reproducible method for single-molecule flicker noise analysis

, Authors: James Morris, Jarred Potter, Demetris Bates, Chuanli Wu, Craig Robertson, Simon Higgins, Richard Nichols, Paul Low, Andrea Vezzoli
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-8p4fv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Brønsted-Acid Catalyzed Diastereo- and Enantioselective Synthesis of Spiroisindolinones from Enamides

, Authors: Miro Halaczkiewicz, Arianit Maraj, Mareike Riedel, Leon Donner, Harald Kelm, Georg Manolikakes
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-8t9dw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Spatio-chemical deconvolution of the LiNi0.6Co0.2Mn0.2O2/Li6PS5Cl interphase layer in all-solid-state batteries using combined X-ray spectroscopic methods

, Authors: Barthélémy Lelotte, Carlos A. F. Vaz, Linfeng Xu, Camelia Borca, Thomas Huthwelker, Pelé Vincent, Christian Jordy, Lorenz Gubler, Mario El Kazzi
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-016md
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Looking at High-Pressure Electrides Through the Lens of Quantum Crystallography: The Case of Simple Cubic Calcium

, Authors: Stefano Racioppi, Eva Zurek
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-xwcv5
 
Category: Energy
,
Working Paper
, Title:

A Computational Workflow for the Simulation of Solid State Battery Electrodes from Manufacturing to Electrochemical Performance

, Authors: Siwar Ben Hadj Ali, Mohammed Alabdali, Virginie Viallet, Vincent Seznec, Alejandro A. Franco
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-4xv71
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Predicting resistance to small molecule kinase inhibitors

, Authors: Anu Nagarajan, Katherine Amberg-Johnson, Evan Paull, Kunling Huang, Phani Ghanakota, Asela Chandrasinghe, Jackson Chief Elk, Jared M. Sampson, Lingle Wang, Robert Abel, Steven K. Albanese
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-q2v3l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective capture, isolation, and characterization of mucin foraging neu-raminidase-active bacteria from microbiomes using a non-inhibitory activ-ity-based probe

, Authors: Kristina Shipman, Andrea Steiger, Emmanuel Ugwuoji, Lucas Webber, Ashish Anand, Aaron Wright
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-n5gp2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Practical, Scalable Merging of Au(I)-Catalysis and Biocatalysis for the Synthesis of Chiral Amino Building-blocks from Alkynes

, Authors: Meriem Daghmoum, Nazarii Sabat, Meige Lecoq, Thelma Viraize, Xavier GUINCHARD
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-l544p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Collective asymmetric synthesis of the Strychnos alkaloids via thiophene S,S-dioxide cycloaddition cascades

, Authors: Kun Ho (Kenny) Park, Jisook Park, Nils Frank, Hanwen Zhang, Fernanda Duarte, Edward Anderson
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-tk00d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From Micro-Environments to Macroscopic Effects: How the Alkaline Hydrogen Evolution Reaction Drives Cu Cathodic Corrosion

, Authors: Hori Pada Sarker, Anshuman Goswami, Michael Tang, Frank Abild-Pedersen
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-d6hl7
 
Category: Physical Chemistry
,
Working Paper
, Title:

High-resolution photoelectron spectroscopy of NO3− vibrationally excited along its 𝜈3 mode

, Authors: Jascha A. Lau, Martin DeWitt, Peter R. Franke, John F. Stanton, Daniel M. Neumark
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-lrnvj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

H2O Trimer: Rigorous 12D Quantum Calculations of Intermolecular Vibrational States, Tunneling Splittings, and Low-Frequency Spectrum

, Authors: Irén Simkó, Peter M. Felker, Zlatko Bačić
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-tn6qm
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Analysis of safety-related incidents reported at a major North American petrochemical processing facility between 2016 and 2020

, Authors: A. Dana Ménard, John Trant
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-59grq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polariton Spectra under the Collective Coupling Regime. II. 2D Non-linear Spectra

, Authors: M. Elious Mondal, A. Nickolas Vamivakas, Steven Cundiff, Todd Krauss, Pengfei Huo
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-5p9fn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (–)-Cordycicadin D and 3,4-trans-Cordycicadins A and B: Entry to the 3,4-trans-Fused Cordycicadin Framework

, Authors: Liam Hunt, Phillip Grant, Grace Shimokura, Daniel Furkert, Margaret Brimble
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-swzp7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tuning Hydrogen Bond Networks at Gold Electrodes: A Study of Potential-Dependent DMSO-Water Interfaces

, Authors: Ziareena Al-Mualem, Alfredo Cardenas, Sulagna Hazarika, Hang Ren, Carlos Baiz
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-qwbgr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reference Electrode-Free Electrochemical Detection Using a Bare Interdigitated Array Electrode and Initial Counterbalancing O2 Reduction

, Authors: Jihyeon Kim, Seonhwa Park, Haesik Yang
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-nb8wl
 
Category: Energy
,
Working Paper
, Title:

A facile route to plastic inorganic electrolytes for all-solid state batteries based on molecular design

, Authors: Insang You, Baltej Singh, Mengyang Cui, Gillian Goward, Lanting Qian, Zachary Arthur, Graham King, Linda Nazar
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-q6h89
 
Category: Inorganic Chemistry
,
Review
, Title:

Toward AI/ML-assisted Discovery of Transition Metal Complexes

, Authors: Hongni Jin, Kenneth M. Merz, Jr.
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-1k3l5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Adaptive Representation of Molecules and Materials in Bayesian Optimization

, Authors: Mahyar Rajabi Kochi, Negareh Mahboubi, Aseem Partap Singh Gill, Seyed Mohamad Moosavi
Version undefined posted 15 November 2024
Posted
Nov 15, 2024
10.26434/chemrxiv-2024-fhn98
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Reversible ppt-Level Detection of Perfluorooctane Sulfonic Acid in Tap Water using Field-Effect Transistor Sensors

, Authors: Yuqin Wang, Hyun-June Jang, Max Topel, Siva Dasetty, Yining Liu, Mohamed Ateia, Aaron Tam, Vepa Rozyyev, Ellie Ouyang, Wen Zhuang, Haihui Pu, Sang Soo Lee, Jeffrey Elam, Andrew Ferguson, Seth Darling, Junhong Chen
Version undefined posted 17 November 2024
Posted
Nov 17, 2024
10.26434/chemrxiv-2024-6q6q5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Chiral Metal-Organic Framework Fluorescent Sensor incorporating H8-BINOL

, Authors: Pattara Siripanich, Jierui Zhang, Martina Lessio, Carol Hua
Version undefined posted 17 November 2024
Posted
Nov 17, 2024
10.26434/chemrxiv-2024-1wx57
 
Category: Polymer Science
,
Working Paper
, Title:

Effective Cross-link Density: A Robust Metric for Structure-Property Relationship in Complex Polymer Networks

, Authors: Amirhossein Gooranorimi, Seyed Mohammad Mousavifard, Mohsen Mohseni, Hossein Yahyaei, Hesam Makki
Version undefined posted 17 November 2024
Posted
Nov 17, 2024
10.26434/chemrxiv-2024-zzjfs
 
Category: Catalysis
,
Working Paper
, Title:

Revealing the intrinsic oxygen evolution reaction activity of perovskite oxides across conductivity ranges using thin film model systems

, Authors: Lisa Heymann, Iris C. G. van den Bosch, Daan Wielens, Ole Kurbjeweit, Emma van der Minne, Ellen M. Kiens, Anton Kaus, Daniel Schön, Stephan Menzel, Bernard Boukamp, Felix Gunkel, Christoph Baeumer
Version undefined posted 17 November 2024
Posted
Nov 17, 2024
10.26434/chemrxiv-2024-6mgpj
 
Category: Catalysis
,
Working Paper
, Title:

Three-component synthesis of beta-ketosulfonamides via visible-light mediated generation of sulfamoyl radicals

, Authors: Kamil Hofman, Marius Friedrich, Georg Manolikakes
Version undefined posted 17 November 2024
Posted
Nov 17, 2024
10.26434/chemrxiv-2024-d95l2
 
Category: Nanoscience
,
Working Paper
, Title:

Multigram Scale Synthesis of Mechanically-Interlocked Derivatives of SWNT Using Green Mechanochemical Methods

, Authors: Alicia Naranjo, David Jiménez, Marisol Rivas-Caramés, Julia Villalva, Luisa Ruiz-González, Henrik Pedersen, Alejandro López-Moreno, Emilio Perez
Version undefined posted 17 November 2024
Posted
Nov 17, 2024
10.26434/chemrxiv-2024-6q4xq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of DCAF16 binders for targeted protein degradation

, Authors: Miguel Campos, Isabella Riha, Chenlu Zhang, Chen Mozes, Karl Scheidt, Xiaoyu Zhang
Version undefined posted 17 November 2024
Posted
Nov 17, 2024
10.26434/chemrxiv-2024-ddw3h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Indoloindolizines: A New Class of Polycyclic Aromatic Materials from Design to Organic Field-Effect Transistor Applications

, Authors: Abhishek Pareek, Muhammad Yasir Mehboob, Maciej Cieplak, Maciej Majdecki, Hubert Szabat, Krzysztof Noworyta, Piotr Połczyński, Maja Morawiak, Piyush Sharma, Cina Foroutan-Nejad, Przemysław Gaweł
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-q9j9k-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Metabolic changes in living human lymphoma cells intervening NAD+ metabolism as revealed by NAD(P)H-fluorescence lifetime imaging and para-hydrogen induced polarization NMR.

, Authors: Lea Marie Jeude, Ruth Leben, Yonghong Ding, Gabriele Stevanato, Stefan Glöggler, Raluca Niesner, Dieter Kube
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-l9f24-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Innovative Optimization of LDI-MS Porous Silicon Substrates Using Thermometer ions

, Authors: Clara Whyte Ferreira, Bastien Cabrera-Tejera, Bernard Leyh, Romain Tuyaerts, Gilles Scheen, Yannick Coffinier, Edwin De Pauw, Gauthier Eppe
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-pg6bx-v2
 
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 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-n35nl-v2
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Yusuke Iwata, Takeshi Shiono, Shin-ichi Matsuoka
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-6vqqc-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

De novo glycan annotation of mass spectrometry data

, Authors: Margot Bligh, Sebastian Silva-Solar, Linda Biehler, Christopher C. J. Fitzgerald, Conor J. Crawford, Mikkel Schultz-Johansen, Sofie Niggemeier, Peter H. Seeberger, Manuel Liebeke, Jan-Hendrik Hehemann
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-c9crj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Interactions of sucrose and trehalose with lysozyme in different media: a perspective from atomistic and coarse-grained molecular dynamics simulations

, Authors: Inna Ermilova, Jan Swenson
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-1t02z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, Synthesis, and Unprecedented Interactions of Covalent Dipeptide-Based Inhibitors of SARS-CoV-2 Main Protease and its Variants Displaying Potent Antiviral Activity

, Authors: Thanigaimalai Pillaiyar, Philipp Flury, Nadine Krüger, Katharina Sylvester, Julian Breidenbach, Ghazl Al Hamwi, Jingxin Qiao, Yan Chen, Cheila Rocha, Mateus Serafim, Elany Barbosa da Silva, Stefan Pohlmann, Antti Poso, Thales Kronenberger, Katharina Rox, Anthony O’Donoghue, Shengyong Yang, Sträter Norbert, Michael Gütschow, Stefan A. Laufer, Christa E. Müller
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-7mf2j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Solvatochromic Near Infrared Fluorophore Sensitive to the Full Amyloid Beta Aggregation Pathway

, Authors: Zeming Wang, Line Kristensen, Yen Ho, Luis Valencia, Kyleigh Range, Behzad Rad, Corie Ralston, Bruce Cohen
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-vd53f
 
Category: Catalysis
,
Working Paper
, Title:

Ab initio molecular dynamics studies of Ethylene glycol partial oxidation on Co3O4 (001) surfaces

, Authors: Falonne B. S. Nkou, Stephane Kenmoe
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-4zw7v
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Do-Nothing Prebiotic Chemistry: Chemical Kinetics as a Window into Prebiotic Plausibility

, Authors: Skyla White, Paul Rimmer
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-qnl9v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Porous halogen-bonded frameworks assembled through hetero-polytopic ion pair templation

, Authors: Jordan Smith, Callum Hunter, Huan Doan, Valeska Ting, Nicholas White
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-0glrn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structure and Synthesizability of Iron-Sulfur Metal-Organic Frameworks

, Authors: Jianming Mao, Ningxin Jiang, Andrea Darù, Alexander S Filatov, Jessica E Burch, Jan Hofmann, Simon M Vornholt, Karena W Chapman, John S Anderson, Andrew L Ferguson
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-swb7z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Realizing Ultra-Fine Color Tuning of Organic Electronics Materials by Electronic State Informatics

, Authors: Daisuke Goto, Yusuke Kanebako, Kengo Takashima, Nahoko Kuroki, Hirotoshi Mori
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-x1nfd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Optimizing Multiple Electronic Functions of Organic Electronics Materials by Electronic State Informatics

, Authors: Daisuke Goto, Hirotoshi Mori
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-pzxww
 
Category: Materials Chemistry
,
Working Paper
, Title:

Understanding the mechanism for the low-temperature reduction of Fe2O3 to Fe in alkaline electrolytes

, Authors: Raj Shekhar, Semanti Mukhopadhyay, Francelia Sanchez, Anastasiia Konovalova, Shannon Boettcher, Arun Devaraj, Paul Kempler
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-dd895
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tunable structural rearrangement in Cu cluster assemblies through linker and solvent alterations

, Authors: Saikat Das, Jin Sakai, Riki Nakatani, Ayumu Kondo, Rina Tomioka, Tokuhisa Kawawaki, Sourav Biswas, Yuichi Negishi
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-qn5pz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Revealing the Crystal Structure of the Purine Base Xanthine with 3D Electron Diffraction

, Authors: Helen W. Leung, Royston C. B. Copley, Giulio I. Lampronti, Sarah J. Day, Lucy K. Saunders, Duncan N. Johnstone, Paul A. Midgley
Version undefined posted 18 November 2024
Posted
Nov 18, 2024
10.26434/chemrxiv-2024-tlgvb
 
Category: Materials Science
,
Working Paper
, Title:

Pseudo-Lithium Vacancies in Hydrogen Rich Li3OCl

, Authors: Benjamin Williamson, Kristoffer Eggestad, Sverre Selbach
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-n3zvr
 
Category: Polymer Science
,
Working Paper
, Title:

In Situ Synthesis of Degradable Polymer Prodrug Nanoparticles

, Authors: Chen Zhu, Hannah Beauseroy, Julie Mougin, Maëlle Lages, Julien Nicolas
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-g1x43
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cation-π Interactions Involving Graphynes: An Intermolecular Force Field Formulation Featuring Ion-Induced Dipole Effects

, Authors: Akhil Kottayil, Medha Sangeetha Prakash, Rotti Srinivasamurthy Swathi
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-6pgl4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture

, Authors: Rodrigo Neumann Barros Ferreira, Yogesh V. Joshi, Felipe Lopes Oliveira, Anantha Sundaram, Ashish B. Mhadeshwar, Jayashree Kalyanaraman, Binquan Luan, Mathias Steiner
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-3bh17
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cheminformatic Analysis of Core-Atom Transformations in Pharmaceutically Relevant Heteroaromatics

, Authors: G. Logan Bartholomew, Lucas J. Karas, Reilly M. Eason, Charles S. Yeung, Matthew S. Sigman, Richmond Sarpong
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-6j5md
 
Category: Organic Chemistry
,
Working Paper
, Title:

Solution and solid-state structures of dibenzylamino calix[4]arene with complexed solvent molecules

, Authors: Matteo Cardoso, Jacques Beauchemin-Ratté, Frank Schaper
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-w7j26
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A point-of-need framework for illicit drug identification with high-resolution mass spectrometry

, Authors: Thomas P Forbes, Elizabeth L Robinson, Edward Sisco, Abigail Koss
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-db406
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cooperative CO2 activation involving a mononuclear aluminum(II) intermediate

, Authors: Roushan Singh, Kevin Quirion, Joshua Telser, Daniel Ess, Neal Mankad
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-c9np0
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Photothermal Hydrogenation of Carbon Dioxide to Liquid Fuels using Pt/GaN prepared via SOMC

, Authors: Hyotaik Kang, Enzo Brack, Domenico Gioffrè, Alexander Yakimov, Christophe Copéret, Chao-Jun Li
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-9454q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Phase Transformations in MOFs Induced by Adsorbate Exchange

, Authors: Alexander Neimark, Nicholas Corrente, François-Xavier Coudert
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-s96xk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring the Mechanical Durability and Electroanalytical Performance of 3D-Printed Multi-Material Sensors for Rapid On-Site Screening of Nimesulide in Industrial Sewage

, Authors: Mateusz Cieślik, Magdalena Rucka, Adrian Koterwa, Michał Rycewicz, Rodrigo A.A. Muñoz, Robert Bogdanowicz, Jacek Ryl
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-qfhwj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comment on ”Exploring potential energy surfaces to reach saddle points above convex regions” [J. Chem. Phys. 160, 232501 (2024)] by M.Gunde et al.

, Authors: Wolfgang Quapp, Josep Maria Bofill
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-9l3f2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Bayesian Molecular Optimization for Accelerating Reverse Intersystem Crossing

, Authors: Taehyun Won, Naoya Aizawa, Yu Harabuchi, Reo Kurihara, Mitsuharu Suzuki, Satoshi Maeda, Yong-Jin Pu, Ken-ichi Nakayama
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-vjl0k
 
Category: Catalysis
,
Review
, Title:

Accelerating Enzyme Engineering with Quantum Power: Quest for Quantum Advantage in Biocatalysis

, Authors: Jiri Damborsky, Petr Kouba, Josef Sivic, David Bednar, Stanislav Mazurenko
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-pwkq5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Photo reforming of Spinacia oleracea for enhanced solar hydrogen fuel

, Authors: Sayantanu Mandal, Ayantan Biswas, Swagata Das, Kajari Kargupta
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-44kkd
 
Category: Energy
,
Working Paper
, Title:

Stacked all-graphite microfluidic microbial fuel cells

, Authors: LInlin Liu, Marc-Antoine Bansept, Changhong Cao, Denis Boudreau, Jesse Greener
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-xkkbf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The role of structural, pharmacokinetic and energy properties in the high-throughput prediction of redox potentials for organic molecules with experimental calibration

, Authors: Apurva Kalia, Vladimir Porokhin, Benjamin Blackburn, Robyn Alba, Caroline Ajo-Franklin, Emily Mevers, Soha Hassoun
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-w7w7l
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reversible single crystal photochemistry and spin state switching in a metal-cyanide complex

, Authors: Michał Magott, Mirosław Arczyński, Leszek Malec, Michał Rams, Mathieu Rouzières, Andrei Rogalev, Fabrice Wilhelm, Itziar Oyarzabal Epelde, Thomas Lohmiller, Alexander Schnegg, Coen de Graaf, Corine Mathonière, Rodolphe Clérac, Dawid Pinkowicz
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-v4j8t
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Dynamic Sorption and Interfacial Assembly of Polysaccharide on Hydrophobic v. Hydrophilic Surfaces

, Authors: Behrooz Azimzadeh, Carmen Enid Martínez
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-cfqrr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel tetrapeptides, tengupeptins A and B, produced by Lecanicillium aphanocladii FKI-9593 fungal strain

, Authors: Akihiro Sugawara, Hiroki Kojima, Yoshihiro Watanabe, Mayuka Higo, Taiga Kasuya, Kenichi Nonaka, Masato Iwatsuki
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-d35f7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclisation Modes in Anilides of N-Protected 3-Oxo-4-phenylaminobutyric Acid Under Knorr Conditions

, Authors: Plamen Angelov, Yordanka Mollova-Sapundzhieva
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-mvv2b
 
Category: Materials Science
,
Working Paper
, Title:

Rules Describing CO2 Activation on Single-Atom Alloys from DFT-meta-GGA Calculations and Artificial Intelligence

, Authors: Herzain I. Rivera-Arrieta, Lucas Foppa
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-1dr10
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations

, Authors: Yaohuang Huang, Yi-Fan Hou, Pavlo O. Dral
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-fb02r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Glutathione in the noncanonical biosynthesis of teredinibactins

, Authors: Youjung Sung, Bailey Miller, Eric Schmidt
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-ph6m0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Complex-valued intermolecular coupling enables directional exciton transport in excitonic circuits

, Authors: adam willard, Maria Castellanos
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-6v2jn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions

, Authors: Zhen Liu, Jessica Vinskus, Yue Fu, Peng Liu, Kevin Noonan, Olexandr Isayev
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-dtq6q
 
Category: Catalysis
,
Working Paper
, Title:

Evaluating the effect of oxygen vacancies on the OER activity of LaNiO3

, Authors: Chuanmu Tian, Danni Wang, Kelvin Hongliang Zhang, Jan Philipp Hofmann
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-40vsz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dissociation Dynamics of CO2 on Cu(110) Studied Over a Wide Range of Incident Energies

, Authors: Saurabh Kumar Singh, Pranav Ravindra Shirhatti
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-22gt7-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

High viscosity and two phases observed over a range of relative humidities in biomass burning organic aerosol from Canadian wildfires

, Authors: Nealan G. A. Gerrebos, Julia Zaks, Florence K. A. Gregson, Max Walton-Raaby, Harrison Meeres, Ieva Zigg, Wesley F. Zandberg, Allan K. Bertram
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-5p8pn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ChatMolData: a Multimodal Agent for Automatic Molecular Data Processing

, Authors: Yi Yu, Huien Wang, Libin Zong, Bo Chen, Yaqin Li, Xiaohui Yu
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-3gdz5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Characterization, and Potential Applications of Novel Schiff Base Metal(II) Complexes Derived from 3-Hydroxy-2-Naphthoic Hydrazide and 3-Acetyl-2-Hydroxy-6-Methyl-4H-Pyran-4-One

, Authors: Chidi Daniel Chukwu
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-xjg2k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unveiling CO2 reactivity with data-driven methods

, Authors: Maike Eckhoff, Kerstin L. Bublitz, Jonny Proppe
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-1t4vt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Microelectrode Arrays for Electrochemical Cycling of Individual Battery Particles

, Authors: Wonjoon Suk, Jinhong Min, Tongchao Liu, Yiyang Li
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-vxfgn
 
Category: Catalysis
,
Working Paper
, Title:

Acidity drives selectivity: tuning reaction pathways under hydrodeoxygenation conditions

, Authors: Guilherme B. Strapasson, Gabriel de Biasi Bafero, Davi S. Leite, Dyovani B. L. Santos, Ângela Albuquerque, Ingrid D. Barcelos, Liane M. Rossi, Cristiane B. Rodella, Daniela Zanchet
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-vx59v
 
Category: Energy
,
Working Paper
, Title:

Biomass-based sustainable covalent organic framework (COF) anode for high-performance LIBs

, Authors: Changyu Weng, Hongmei Yuan, Yuxin Ji, Weidong Liu, Longlong Ma, Jianguo liu
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-0f2t4
 
Category: Catalysis
,
Working Paper
, Title:

PyCPET - Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics

, Authors: Pujan Ajmera, Santiago Vargas, Shobhit Chaturvedi, Matthew Hennefarth, Anastassia Alexandrova
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-r3thp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

From Discovery to Delivery: A Rapid and Targeted Proteomics Workflow for Monitoring Chinese Hamster Ovary Biomanufacturing

, Authors: Charles Eldrid, Ellie Hawke, Kathleen M. Cain, Kate Meeson, Joanne Watson, Reynard Spiess, William Smith, Matthew Russell, Robyn Hoare, John Raven, Jean-Marc Schwartz, Magnus Rattray, Leon Pybus, Alan Dickson, Andrew Pitt, Perdita Barran
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-0qc8t
 
Category: Catalysis
,
Working Paper
, Title:

Impact of Applied Potential on the Facet Ratio and Size of Ir and Cu Catalysts

, Authors: Peshala Jayamaha, Lichang Wang
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-m22jm
 
Category: Chemical Education
,
Working Paper
, Title:

Exploring the interaction of key factors in Collaborative problem-solving: Evidence from German and Chinese Students

, Authors: Yike Ying, Ruediger Tiemann
Version undefined posted 19 November 2024
Posted
Nov 19, 2024
10.26434/chemrxiv-2024-qfbz7
 
Category: Catalysis
,
Working Paper
, Title:

Investigating the presence of different catalysts and their effect on the rate of decomposition of hydrogen peroxide at various temperatures, analyzed through the change in oxygen volume in controlled laboratory conditions.

, Authors: Evan Trinh, Kevin Trinh
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-5pdjx
 
Category: Polymer Science
,
Working Paper
, Title:

How does the concentration of microplastics in recycled toilet paper compare to non-recycled toilet paper when tested in a shredded state and controlled laboratory conditions?

, Authors: Evan trinh, Kevin Trinh
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-6ts41
 
Category: Materials Science
,
Working Paper
, Title:

Laser Induced 3D Printed Graphene Enhanced Thermoplastic Polyurethane Structure for Improved Anisotropy and Photothermal and Electrothermal De-icing Performance

, Authors: Zihao Kang, Min Xi, Nian Li, Zhenyang Wang
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-9wgv2
 
Category: Chemical Education
,
Working Paper
, Title:

Addressing Standardization and Semantics in an Electronic Lab Notebook for Multidisciplinary Use: LabIMotion

, Authors: Chia-Lin Lin, Pei-Chi Huang, Christof Wöll, Patrick Theato, Christian Kübel, Nicole Jung, Stefan Bräse
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-d8ssv
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Protein-Based Enzyme Bionanoreactor for Efficient CO2 Mineralization under Benign Conditions

, Authors: Yifei Ma, Meng Wang
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-9zp2l
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Possible Applications of the Polli Dissolution Mechanism: A Case Study Using Molecular Dynamics Simulation of Bupivacaine

, Authors: Peter Skrdla, Andrea Browning, Shiva Sekharan, Jacob Gavartin
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-9xw6v
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of Palladium Nanoparticles by Electrode-Respiring Geobacter sulfurreducens Biofilms

, Authors: Marko Chavez, Magdalene MacLean, Nir Sukenik, Sukrampal Yadav, Carolyn Marks, Mohamed El-Naggar
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2023-w5dbg-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemoproteomic identification of a phosphohistidine acceptor: Insights into posttranslational regulation of glycolysis

, Authors: Solbee Choi, Seungmin Ahn, Kyung Hyun Cho, Sung Kuk Lee, Jung-Min Kee
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-vh5mm-v3
 
Category: Catalysis
,
Working Paper
, Title:

Achieving controllable distribution of metal cations (Pd, Pt, Ni, Cr, Cu) in a zeolite either as [M(II)-OH]/1Al or M(II)/2Al provides novel mechanistic insights for adsorptive and catalytic reactions

, Authors: Nicholas R. Jaegers, Miroslaw A. Derewinski, Eric Walter, Iskra Koleva, Daria Boglaienko, Dhruba Deka, Garam Lee, Libor Kovarik, Janos Szanyi, Hristiyan Aleksandrov, Konstantin Khivantsev
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2023-6t62h-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Similarity-based profiling of hydrazone-containing scaffolds active against leishmania amastigotes

, Authors: Jheynne Laina Alves de Lima, Samara Beatriz de Abreu Pinto, Rita Yanka Pereira da Silva, Lamark Carlos I, Alessandro Kappel Jordão, Euzébio Guimarães Barbosa
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-zxm1t-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Rethinking the 'Best Method' Paradigm: The Effectiveness of Hybrid and Multidisciplinary Approaches in Chemoinformatics

, Authors: Jose L. Medina-Franco, Johny R. Rodríguez-Pérez, Héctor F. Cortés-Hernández, Edgar López-López
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-fcwnc-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

pKa Prediction in Non-Aqueous Solvents

, Authors: Jonathan W. Zheng, Emad Al Ibrahim, Ivari Kaljurand, Ivo Leito, William H. Green
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-vx797-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dynamic formation of Au-C anchors in molecular junctions

, Authors: Rajarshi Samajdar, Hao Yang, Seungjoo Yi, Chun-I Wang, Michael A. Pence, Moeen Meigooni, Seth Putnam, Xiaolin Liu, Jitong Ren, Jeffrey S. Moore, Emad Tajkhorshid, Joaquín Rodríguez-López, Nicholas E. Jackson, Charles M. Schroeder
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-g4q8t-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Ferritin Protein Nanocages for Selective Separation and Recovery of Critical Metals

, Authors: Zhiqian Han, Yifei Ma, Meng Wang
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-jr89d
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Tea Polyphenol EGCG Increases Nanoplastics Release from Plastic Cups but Mitigates Potential Detrimental Effects

, Authors: Haoxin Ye, David Kitts, Xiwen Wang, Yifan Wang, Tianxi Yang
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-16x50
 
Category: Materials Chemistry
,
Review
, Title:

Ordered B2 phase in a disordered FCC matrix: Current state of research on the development of low-density B2-strengthened Fe-Mn-Al-Ni-C steels

, Authors: Mainak Saha
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-gtf8v
 
Category: Energy
,
Working Paper
, Title:

A Novel Fe-doped Metal Oxide Electrode Material for High Energy Densities Within Intercalated Pseudo Supercapacitors

, Authors: Arya Gurumukhi
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-mnf3b
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

3D Printing Technologies and Automation in Food Processing Industry: An Innovative Marketing Approach for Health and Digital Gastronomy Perspective

, Authors: Adam Schiffer, Nitin Sahai, Srithuvaragan Ratnavel
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-q37xr
 
Category: Polymer Science
,
Working Paper
, Title:

Regioselective and Anisotropic Multi-Patching of Small Microparticles via a Polymer Brush-Assisted Microcontact Printing (µCP)

, Authors: Martin Reifarth, Marcel Sperling, Richard Grobe, Pinar Akarsu, Maurice Schmette, Steffen Tank, Katja M. Arndt, Salvatore Chiantia, Matthias Hartlieb, Alexander Böker
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-r2nmb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Synthesis and development of an eco-friendly HPLC method for detection of Neratinib and its related Impurity H

, Authors: Sharada Prasanna Swain, Vivek Kumar, Satheesh Nanjappan
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-4r9m0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PiNN: equivariant neural network suite for modelling electrochemical systems

, Authors: Jichen Li, Lisanne Knijff, Zhan-Yun Zhang, Linnéa Andersson, Chao Zhang
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-zfvrz
 
Category: Catalysis
,
Working Paper
, Title:

A step towards exploring the potential of organosilane for catalytic amidation

, Authors: Amit Gavit, Buddhabhushan Kamble, Dinesh Sawant
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-cq8cs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis of Macrocycles via Orthogonal Bond Cleavage of the Pores in Covalent Organic Frameworks

, Authors: Roberto Sánchez-Naya, Juan Pablo Cavalieri, Jorge Albalad, Kaiyu Wang, Carles Fuentes-Espinosa, Teodor Parella, Xavi Ribas, Omar M. Yaghi, Inhar Imaz, Daniel Maspoch
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-5vb65
 
Category: Organic Chemistry
,
Working Paper
, Title:

Green-LED (Auto)Photocatalysis Initiated by a Transient Charge-Transfer Complex of N-Bromoacetamide and Mes-Acr-MeClO4

, Authors: Tarun Dinda, Prasenjit Mal
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-t6nqn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Peptide-Carbazolyl Cyanobenzene Conjugates: Enabling Biomolecule Functionalization via Photoredox and Energy Transfer Catalysis

, Authors: Xing-Yu Liu, Wei Cai, Anne-Sophie Chauvin, Beat Fierz, Jerome Waser
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-4jms8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energy Decomposition Analysis for excited states: An Extension based on TDDFT

, Authors: Florian Kreuter, Ralf Tonner-Zech
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-v4f5x
 
Category: Catalysis
,
Working Paper
, Title:

Sorbent Mediated Electrocatalytic Reduction of Dilute CO2 to Methane

, Authors: Jared Stanley, Hunter Pauker, Erin Kuker, Vy Dong, Robert Nielsen, Jenny Yang
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-n3fc1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Comparison of PGSE NMR and ESI-MS Measurements on Methylaluminoxane

, Authors: Luca Rocchigiani, Scott Collins, J. Scott McIndoe, Mikko Linnolahti
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-66xzb
 
Category: Catalysis
,
Working Paper
, Title:

A Metastable State Facilitates Low Temperature CO Oxidation over Pt Nanoparticles

, Authors: Samantha Le, Christopher R O'Connor, Taek-Seung Kim, Christian Reece
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-jsrc2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Spin-optical design of organic radicals for photochemical upconversion

, Authors: Kieran Richards, Wenzhao Wang, Philipp Thielert, James Green, John Hudson, Claire Tonnelé, David Casanova, Yoann Olivier, Timothy Hele, Sabine Richert, Feng Li, Emrys Evans
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-2gf9b
 
Category: Catalysis
,
Working Paper
, Title:

Stabilization of Ru-Core, Pt-Shell Model Electrodes by Electronic Effects and Electrooxidation Reactions

, Authors: Albert K. Engstfeld, Lukas Forschner, Mario Löw, Linus Pithan, Paul Beyer, Zenonas Jusys, Joachim Bansmann, R. Jürgen Behm, Jakub Drnec
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-fk624
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications.

, Authors: Ruben Goeminne, Veronique Van Speybroeck
Version undefined posted 20 November 2024
Posted
Nov 20, 2024
10.26434/chemrxiv-2024-lpm8c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Collective Coordinates and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations

, Authors: Shannon McElhenney, Jin Yu
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-kwx47
 
Category: Catalysis
,
Working Paper
, Title:

Influence of coverage dependence on the thermophysical properties of adsorbates and its impact on microkinetic models

, Authors: Jongyoon Bae, Bjarne Kreitz, Andrew Peterson, Claude Franklin Goldsmith
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-pn13j
 
Category: Materials Science
,
Working Paper
, Title:

Theory of Soft Active Wetting

, Authors: Ghansham Chandel, Siddhartha Das
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-tr17s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structural Characterisation and Dynamics of a Paramagnetic {Cr12Ni3} Seahorse in Non-Crystalline Phases

, Authors: Niklas Geue, Emily Hicks, Selena J. Lockyer, Selina Nawaz, Olivia Churchill, George F. S. Whitehead, Grigore A. Timco, Neil A. Burton, Perdita E. Barran, Richard E. P. Winpenny
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-69kfr
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Understanding the Epidemiology of Asthma in Africa: Current Trends, Challenges, and Future Directions

, Authors: Marvellous Eyube
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-l4l99
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Chromanes by Triflimide-catalyzed Annulations of Benzylic Alcohols and Alkenes

, Authors: Jingyi Luo, Kayla G. Eichmann, Maria D. Guerrero, Kalli G. Koukounas, Weiwei Wang, Rebekah G. Reynolds, Monica Jones, Regan J. Thomson
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-m4nlc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The hole mass in Car-Parrinello molecular dynamics: insights into the dynamics of excitation

, Authors: Sherif Tawfik, Tiffany Walsh
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-3trkk
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Impacts of Adsorbed N2 on the Diffusion of CO2 and H2O in CALF-20 Assessed via a Frequency Response Method

, Authors: Thomas Lassitter, Jon Hastings, Nicholas Fylstra, Marc R. Birtwistle, Nikita Hanikel, Omar M. Yaghi, George K. H. Shimizu, T. Grant Glover
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-x8shp
 
Category: Catalysis
,
Working Paper
, Title:

Azobenzene synthesis from non-aromatic compounds enabled by alloy-controlled dehydrogenation catalysis

, Authors: Wei-Chen Lin, Takafumi Yatabe, Tomohiro Yabe, Kazuya Yamaguchi
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-slmcb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fluorescent Rhodopsins: a challenging test for cost-effective QM/MM approaches

, Authors: Duccio Di Prima, Laura Milena Pedraza González, Peter Reinholdt, Jacob Kongsted, Benedetta Mennucci
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-3nxtx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biomimetic Synthesis of Cucurbalsaminone A

, Authors: DATTATRAYA DETHE, Chirantan Singha, Salman A. Siddiqui
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-gw8l0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pareto-based Optimization of Sparse Dynamical Systems

, Authors: Gianmarco Ducci, Maryke Kouyate, Karsten Reuter, Christoph Scheurer
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-jgprs
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Prioritization of unknown features based on predicted toxicity categories

, Authors: Viktoriia Turkina, Jelle T. Gringhuis, Sanne Boot, Annemieke Petrignani, Garry Corthals, Antonia Praetorius, Jake W. O'Brien, Saer Samanipour
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-h8kbq
 
Category: Polymer Science
,
Working Paper
, Title:

Helical Polymer-Based Polycarboxylic Acids as a Chiroptical Chemosensor for Detection and Quantification of Small Enantiomeric Imbalances of Chiral Amines in Water

, Authors: Tomonori Yamawaki, Takuma Kuroda, Takeshi Yamamoto, Yuuya Nagata, Michinori Suginome
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-88rh7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Irradiation of azo dyes and gold nanoparticles: beware of pitfall!

, Authors: Fanny Mousseau
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-bxgpz
 
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 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-d2l1k-v3
 
Category: Analytical Chemistry
,
Review
, Title:

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

, Authors: Emilie Bertrand, Valérie Gabelica
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-89xtz-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Beta-Thioamide Sulfone enabled Copper-Catalyzed Ring-Opening/Sulfonylation of Cyclopropenes: Access to Alkyl Aryl Sulfones

, Authors: Arshad Ali, Cherry Chung, Jingru Wang, Lang Liu, Chongyuan Wang, Yidong Liu, Qin Yin, Shaoquan Lin
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-1hl8v-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Lorenz Dettmann, Oliver Kühn, Ashour A. Ahmed
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-9llpf-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mixed-Valent Redox-Equilibrated Polyoxovanadates for Symmetric Non-Aqueous Redox-Flow Batteries

, Authors: Zhengfan Chen, Moritz Remmers, Boris Mashtakov, Stefan Repp, Kevin Sowa, Rongji Liu, Ke Wang, Montaha Anjass, Carsten Streb
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-tt5bm
 
Category: Energy
,
Working Paper
, Title:

Visualization of Lithiated/Delithiated Particle Distribution in Li4Ti5O12 Electrode by Ultralow-Voltage Scanning Electron Microscopy Imaging

, Authors: Mitsunori Kitta
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-xc20v
 
Category: Materials Science
,
Working Paper
, Title:

Amorphous-like thermal conductivity and high thermoelectric figure of merit in “π” SnS and SnSe

, Authors: Min Zhang, Joseph Flitcroft, Ioanna Pallikara, Jonathan Skelton
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-w7c8m
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogenation of nitrile to primary amine with carbon-coated Ni/NiO@C catalyst under mild conditions

, Authors: Weidong Liu, Jianguo Liu
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-jzqcz
 
Category: Catalysis
,
Working Paper
, Title:

Methylaluminoxane Reactivities and Anionic Structures: From Small Oligomers to Large Sheets

, Authors: Xiaotong Mao, Munmun Bharti, Scott Collins, Mikko Linnolahti
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-gftq7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Avoidance of secondary carbocations, unusual deprotonation, and non-statistical dynamic effects in the cyclization mechanism of the 5/5/5/5-tetracyclic tetraisoquinane skeleton

, Authors: Xiuting Wei, William DeSnoo, Zining Li, Wenbo Ning, Wang-Yeuk Kong, Jordan Nafie, Dean J. Tantillo, Jeffrey D. Rudolf
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-3x784
 
Category: Catalysis
,
Working Paper
, Title:

Graphene Encapsulated Ni Catalyzed Reductive Amination of VOC Aldehydes to High Value Chemicals by industrial continuous flow synthesis

, Authors: Weidong Liu, Shanshan Lin, Siyi Mi, Sang-Hyun Pyo, Jianguo Liu
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-jqgzs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Comparative Binding Studies of the Chelators Methylolanthanin and Rhodopetrobactin B to Lanthanides and Ferric Iron

, Authors: Sophie M. Gutenthaler-Tietze, Michael Mertens, Manh Tri Phi, Patrick Weis, Björn Drobot, Alexander Köhrer, Robin Steudtner, Uwe Karst, N. Cecilia Martinez-Gomez, Lena J. Daumann
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-9f26t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

, Authors: Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph Jacob
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-s2jgl
 
Category: Polymer Science
,
Working Paper
, Title:

Full non-isocyanate polyurethane self-blown foams prepared at room temperature by utilizing Exo-Vinylene Cyclic Carbonates

, Authors: Maksim Makarov, Maxime Bourguignon, Bruno Grignard, Christophe Detrembleur
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-wnzpf
 
Category: Materials Science
,
Working Paper
, Title:

Transient Colloidal Crystals Fueled by Electrochemical Reaction Products

, Authors: Medha Rath, Satyam Srivastava, Eric Carmona, Sarangua Battumur, Shakti Arumugam, Paul Albertus, Taylor Woehl
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-w4h8s
 
Category: Catalysis
,
Working Paper
, Title:

An artificial copper-Michaelase featuring a genetically encoded bipyridine ligand for asymmetric Michael additions to nitroalkenes

, Authors: Ru Jiang, Fabrizio Casilli, Andy-Mark Thunnissen, Gerard Roelfes
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-bb2fq
 
Category: Catalysis
,
Working Paper
, Title:

Neoteric Solvents for Exploratory Catalysis: Hydrophosphination Catalysis with CHEM21 Solvents

, Authors: Emma Finfer, Rory Waterman
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-g3wwk-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Perturbation of Nanoplastics on Biomembranes: Molecular Insights from Neutron Scattering

, Authors: Shuo Qian, Honghai Zhang, Wellington Leite, Andrew Whitten, Piotr Zolnierczuk, Qiu Zhang
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-mwgqr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ca mobility in NASICON battery materials studied from first principle

, Authors: Katharina Helmbrecht, Axel Gross
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-1fqq5
 
Category: Nanoscience
,
Working Paper
, Title:

Quality Control of Graphene Field-Effect Transistor Arrays Using Slit-Scanning Raman Microscopy

, Authors: Shota Ushiba, Tomomi Nakano, Yuka Tokuda, Shinsuke Tani, Masahiko Kimura, Kazuhiko Matsumoto
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-q0m2n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pose Ensemble Graph Neural Networks to Improve Docking Performances.

, Authors: Thanawat Thaingtamtanha, Jordane Preto, Francesco Gentile
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-sw04g
 
Category: Materials Science
,
Working Paper
, Title:

Advancing the Mechanosensitivity of Atropisomeric Diarylethene Mechanophores Through a Lever-Arm Effect

, Authors: Cijun Zhang, Tatiana B. Kouznetsova, Boyu Zhu, Liam Sweeney, Max Lancer, Ivan Gitsov, Stephen L. Craig, Xiaoran Hu
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-smxcc-v2
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of Calix[4]arenes with Axial and Inherent Chiralities via Palladium/Chiral Norbornene Cooperative Catalysis

, Authors: Yiming You, Hongwei Cheng, Xiao Huang, Peng Wang, Hengjiang Cong, Hong-Gang Cheng, Qianghui Zhou
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-d2zh7-v2
 
Category: Catalysis
,
Working Paper
, Title:

One-step Solvent-free Mechanochemical Oxidation of Lignocellulosic Biomass to Cellulose Nanospheres by a Fe-complex

, Authors: Debasmita Chatterjee, Anish Gangopadhyay, Abinash Padhy, Swaminathan Sivaram, Sayam Sen Gupta
Version undefined posted 21 November 2024
Posted
Nov 21, 2024
10.26434/chemrxiv-2024-jb16t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exact entanglement correlation complements the chemical bond description

, Authors: Józef Spałek, Maciej Hendzel, Piotr Kuterba
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-rrh17
 
Category: Chemical Education
,
Working Paper
, Title:

Engaging Students in Spectroscopic Analysis of Organic Compounds: A Collaborative Tournament Approach for Third-Year Chemistry Students in Northern France

, Authors: Frédéric Hapiot, Pierre-Edouard Danjou, François Delattre, Solen Josse, Véronique Bonnet
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-prcbm
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Study of the Thermal Demagnetization Process of NdFeB Magnets

, Authors: Gianluca Torta, Luca Ciacci, Ivano Vassura, Fabrizio Passarini
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-k6rkk
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Study of the Mechanical Recycling Process of Electric Motors for the Recovery and Valorization of NdFeB Magnet Content

, Authors: Gianluca Torta, Leonardo Sparascio, Luca Ciacci, Ivano Vassura, Fabrizio Passarini
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-x3sh7
 
Category: Materials Science
,
Working Paper
, Title:

Revealing Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra

, Authors: Richa Rashmi, Toheeb O Balogun, Golam Azom, Henry Agnew, Revati Kumar, Francesco Paesani
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-25th6
 
Category: Polymer Science
,
Working Paper
, Title:

Reactions of a prototypical phenolic antioxidant with radicals in polyethylene: insights from density functional theory

, Authors: Yunho Ahn, Guido Roma, Xavier Colin
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-shvp5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biocatalytic Synthesis of a Key Chiral Delamanid Precursor using an Engineered P450 Monooxygenase

, Authors: Nicholas Turner, Georgia Harris, Christopher Taylor, William Finnigan, Fei Zhao, Grayson Ford, Amy Hutton, Ian Rowles, Anthony Green
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-qtxr5
 
Category: Polymer Science
,
Working Paper
, Title:

Ring-Opening Metathesis Polymerization of (Oxa)Norbornenes with Sulfonate, Sulfone, and Sulfoxide Sidechains

, Authors: Oliver Clarke, Abdulrahman Bashir, Sophie Wazlowski, Sara Ptaszynska, Brian Northrop, Benjamin Elling
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-wk7jk
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

PubChemLite plus Collision Cross Section (CCS) values for enhanced interpretation of non-target environmental data

, Authors: Anjana Elapavalore, Dylan Ross, Valentin Groues, Dagny Aurich, Allison Krinsky, Sunghwan Kim, Paul Thiessen, Jian Zhang, James Dodds, Erin Baker, Evan Bolton, Libin Xu, Emma Schymanski
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-2xcsq
 
Category: Materials Chemistry
,
Review
, Title:

Hybrid Materials: Next-Generation Engineering Materials

, Authors: Jay McCarron, Bethan Turner, Lauren McHugh
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-6v6j0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile and Versatile Mechanochemical Synthesis of Indigoid Photoswitches

, Authors: Arturo Llamosí Fornés, Oksana Danylyuk, Agnieszka Szumna
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-r7xbm
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Fully Light-Driven Approach to Separate Carbon Dioxide from Emission Streams

, Authors: Bayu Ahmad, Kiser Colley, Andrew Musser, Phillip Milner
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-b97rz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Disequilibrating Dynamic Polymers for Spontaneous Recyclability

, Authors: Yuanxin Deng, Ling Liu, Hong-Xi Luo, He Tian, Da-Hui Qu, Ben L. Feringa, Qi Zhang
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-2t7dg
 
Category: Materials Chemistry
,
Working Paper
, Title:

HF-resistant perfluorinated porous polymer for separation of electronic specialty gases

, Authors: Weiwei Zhang, Hui Yin, Jiawu Huang, Xiaoying Zhou, Cuiting Yang, Zilu Zhang, Junjie Peng, Jing Xiao
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-20dn0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbon-Carbon Double Bonds with a Covalent σ and an Ionic p-Bond in Anti-Bredt Olefins

, Authors: Muhammad Yasir Mehboob, Emran Masoumifeshani, Cina Foroutan-Nejad
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-g5z3s
 
Category: Energy
,
Working Paper
, Title:

Revitamize LFP! Ascorbic Acid-Assisted Direct Regeneration of Spent LiFePO4 for Li-ion Batteries

, Authors: Tassadit Ouaneche, Lorenzo Stievano, Francois Rabuel, Arash Jamali, Claude Guéry, Laure Monconduit, Moulay Tahar Sougrati, Nadir Recham
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-4tmq3
 
Category: Catalysis
,
Working Paper
, Title:

New Insights into the Catalytic Mechanism of the Fe(II)/2OG-Dependent Ethylene Forming Enzyme

, Authors: Simahudeen Bathir Jaber Sathik Rifayee, Midhun George Thomas, Christo Christov
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-3p7wb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discrimination between Purine and Pyrimidine-rich RNA in Liquid-Liquid Phase Separated Condensates with Cationic Peptides and the Effect of Artificial Crowding Agents

, Authors: Anika L. Moller, Isis A. Middleton, Grace E. Maynard, Lachlan Cox, Anna Wang, Hsiu Lin Li, Pall Thordarson
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-hxkzg-v3
 
Category: Energy
,
Working Paper
, Title:

Solid-state hydrogen storage in atomic layer deposited α−MoO3 thin films

, Authors: David Maria Tobaldi, Salvatore Mirabella, Gianluca Balestra, Daniela Lorenzo, Vittorianna Tasco, Maria Grazia Manera, Adriana Passaseo, Marco Esposito, Andreea Neacsu, Viorel Chihaia, Massimo Cuscunà
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2023-r7r6k-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Autonomous Optimization of Discrete Reaction Parameters: Mono-Functionalization of a Bifunctional Substrate via a Suzuki-Miyaura Reaction

, Authors: Seiji Akiyama, Hayaka Akitsu, Ryo Tamura, Wataru Matsuoka, Satoshi Maeda, Koji Tsuda, Yuuya Nagata
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-bnj6p-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Fidelity Transfer Learning for Quantum Chemical Data Using A Robust Density Functional Tight Binding Baseline

, Authors: Mengnan Cui, Karsten Reuter, Johannes T. Margraf
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-9734b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Spectrochemical Series for Electron Spin Relaxation

, Authors: Nathanael Kazmierczak, Kay Xia, Erica Sutcliffe, Jonathan Aalto, Ryan Hadt
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-pdv44
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deaminative ring contraction for the modular synthesis of pyrido[n]helicenes

, Authors: Zachary Schwartz, Chelsea Valiton, Myles Lovasz, Farah Sadat, Michelle Phan, Ryan VanderLinden, Thomas Richmond, Andrew Roberts
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-qdd0n
 
Category: Energy
,
Working Paper
, Title:

Assessing the Performance of Emerging and Existing Continuous Monitoring Solutions under a Single-blind Controlled Testing Protocol

, Authors: Fancy Cheptonui, Ethan Emerson, Chiemezie Ilonze, Rachel Day, Ezra Levin, Daniel Fleischmann, Ryan Brouwer, Daniel Zimmerle
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-f1znb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sensitive RNA Synthesis Using Fluoride-Cleavable Groups for Linking and Amino Protection

, Authors: Alexander Apostle, Manoj Perera, Daniel Middleton, Shiyue Fang
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-mh72n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uncovering Ion Transport Mechanisms in Ionic Liquids Using Data Science

, Authors: J. E. Umaña, Ryan K. Cashen, Victor M. Zavala, Matthew A. Gebbie
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-ks4j1
 
Category: Inorganic Chemistry
,
Review
, Title:

The coordination chemistry of p-tert-butylcalix[8]arene with transition and lanthanide metal ions

, Authors: Euan Brechin, Scott Dalgarno, Abhijnan Chakraborty, Lucinda Wilson
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-fjbjc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Triazolide Complexes of Sodium and Potassium in the Gas-phase

, Authors: Arthur Enoch Lee, Cailum Stienstra, Terry McMahon, W. Scott Hopkins
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-0qjmn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Relativistic CASPT2/RASPT2 Program along with DIRAC software

, Authors: Yasuto Masuda, Kohei Noda, Sumika Iwamuro, Naoki Nakatani, Masahiko Hada, MINORI Abe
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-t9x0l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Effect of Viologen Counterions on the Topologies of La(III)–Tetraoxolene Coordination Frameworks

, Authors: Yuying Feng, Martin van Koeverden, Carol Hua
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-dhs71
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Mailde S. Ozório, Marcus Frahm Nygaard, Jan Rossmeisl
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-j9g93-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Migrative Reductive Amination of Ketones Enabled by Multitasking Reagents

, Authors: Artem Khegay, Dennis Hall
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-ln5f6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Interface Effects on Crystal Growth and Li Ion Dynamics in Sulfide Glass-Ceramics

, Authors: Kazuki Fukuda, Futoshi Utsuno, Aoto Matsuo, Takahiro Ohkubo
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-dwsm8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Learning kinetics from non-ideal reactors by implicitly solved finite volumes and global reaction neural networks

, Authors: Tim Kircher, Martin Votsmeier
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-pgqr6
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Chemistry of Scorpion Venom and its Medicinal Potential

, Authors: Shreerang Joshi, Khetal Surana, Shashwat Singh, Aditya Lade, Nitin Arote
Version undefined posted 22 November 2024
Posted
Nov 22, 2024
10.26434/chemrxiv-2024-32wws
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Density Functional Theoretical method for modelling Cobalt-doped g-C3N4 sensor for detecting aniline - a cancer biomarker

, Authors: Sneha Mohanan K, Dhilshada. V. N, Mausumi Chattopadhyaya
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-pctwk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Discovery of Fluorotelomer Sulfones in the Blubber of Greenland Killer Whales (Orcinus Orca)

, Authors: Mélanie Z. Lauria, Xiaodi Shi, Faiz Haque, Merle Plassmann, Anna Roos, Malene Simon, Jonathan P. Benskin, Karl J. Jobst
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-723mb
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Effect of Gold Substrate on the Interface Between Graphene Monolayer and an Ionic Liquid

, Authors: Nicolas Gaudy, Mathieu Salanne, Céline Merlet
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-ngsf1
 
Category: Nanoscience
,
Working Paper
, Title:

Long-distance charge transport between cytochrome c and complex III is mediated by protons and reactive oxygen species

, Authors: Anna Lagunas, Alexandre M. J. Gomila, Alba Nin-Hill, Alejandra Guerra-Castellano, Gonzalo Pérez-Mejías, Josep Samitier, Carme Rovira, Miguel A. De la Rosa, Irene Díaz-Moreno, Pau Gorostiza
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-pw7nt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Elucidating structures from spectra using multimodal embeddings and discrete optimization

, Authors: Adrian Mirza, Kevin Maik Jablonka
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-f3b18-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular rotors are loud, highly photostable, NIR/SWIR-active molecular optoacoustic contrast agents

, Authors: Markus Müller, Abha Valavalkar, Vipul Gujrati, Jan P. Prohaska, Divyesh Shelar, Michaela Kaltenegger, Benjamin Dietzek- Ivanšić, Vasilis Ntziachristos, Oliver Thorn-Seshold
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-t6zqq
 
Category: Catalysis
,
Working Paper
, Title:

In situ neutron reflectometry reveals the interfacial microenvironment driving electrochemical ammonia synthesis

, Authors: Valerie Anne Niemann, Mathieu Doucet, Peter Benedek, Niklas Henrik Deissler, Jon Bjarke Valbaek Mygind, Sang-Won Lee, Isabela Rios Amador, Wrayzene Willoughby, Ib Chorkendorff, Adam Nielander, William Tarpeh, Thomas Jaramillo
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-8g61h-v2
 
Category: Energy
,
Working Paper
, Title:

Fluid dynamic study of cyclonic separators to oil wells through CFD techniques

, Authors: Edson Segantine, Daniel Ribeiro, Fabio Pereira
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-z8xw9
 
Category: Chemical Education
,
Working Paper
, Title:

The Chemistry of Henna: A Module for High School Students

, Authors: Shoshana Williams, Eric Appel
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-q8ztn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Unusual Hydrogen-mediated Oxidation in Doped Ceria Systems: Operando Insights

, Authors: Vipin Kamboj, Soham Raychowdhury, chinmoy ranjan
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-m46zg
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Yuhang WANG, Di Zhang, Bin Sun, Xue Jia, Linda Zhang, Hefeng Cheng, Jun Fan, Hao Li
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-38nl4-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Enabled Discovery of KAI-11101, a Preclinical DLK Inhibitor for the Treatment of Neurodegenerative Disease and Neuronal Injury

, Authors: H. Rachel Lagiakos, Yefen Zou, Hideyuki Igawa, Eric Therrien, Morgan Lawrenz, Mitsunori Kato, Mats Svensson, Felicia Gray, Kristian K. Jensen, Markus K. Dahlgren, Robert D. Pelletier, Karen H. Dingley, Jeffrey A. Bell, Zhijian Liu, Yuansong Jiang, Hua Zhou, Robert J. Skene, Zhe Nie
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-dmg3x-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A DFT analysis for synthesizing vitamin A

, Authors: Tianyou Huang, Jesus Valdiviezo
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-g0drf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Examining proton conductivity of metal-organic frameworks by means of machine learning

, Authors: Ivan Dudakov, Sergei Savelev, Iurii Nevolin, Artem Mitrofanov, Vadim Korolev, Yulia Gorbunova
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-tzs1z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Can SCF and ROKS DFT-based methods predict the inversion of the singlet-triplet gap in organic molecules?

, Authors: Danillo Valverde, Gaetano Ricci, Juan Carlos Sancho García, David Beljonne, Yoann Olivier
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-4wfr8-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ultrafast Hot Carrier Cooling Enables van der Waals Photodetectors at Telecom Wavelengths

, Authors: Zhouxiaosong Zeng, Yufan Wang, Patrick Michel, Fabian Strauß, Xiao Wang, Kai Braun, Marcus Scheele
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-2c6jn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Engineering Photoswitching Dynamics in 3D Photochromic Metal-Organic Frameworks through Metal-Organic Polyhedron Design

, Authors: Eunji Jin, Volodymyr Bon, Shubhajit Das, A. D. Dinga Wonanke, Martin Etter, Martin A. Karlsen, Ankita De, Nadine Bönisch, Thomas Heine, Stefan Kaskel
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-bdnhr
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Harnessing Oxidized Amines as Robust Sorbents for Carbon Capture

, Authors: Sijing Meng, Tristan Lambert, Phillip Milner
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-817j5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface chemistry in Atomic Layer Deposition of Gallium Nitride from Triethylgallium and Ammonia studied by mass spectroscopy

, Authors: Houyem Hafdi, Pamburayi Mpofu, Alex Moberg Byam, Henrik Pedersen
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-v430f
 
Category: Nanoscience
,
Working Paper
, Title:

Alternate InP Synthesis with Aminophosphines: Solution-Liquid-Solid Nanowire Growth

, Authors: Helen Larson, Zhixing Lin, Francois Baneyx, Brandi Cossairt
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-cm2t6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Atom-Pairwise and Many-Body Dispersion Corrections for the BEEF-vdW Functional

, Authors: Elisabeth Keller, Volker Blum, Karsten Reuter, Johannes T. Margraf
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-2hg7l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Anions in corrosion: Influence of polymer electrolytes on the interfacial ion transfer kinetics of Cu at Au(111) surfaces

, Authors: Kira Thurman, Caitlyn Cannan, Raj Shekhar, Yang Zhao, Shannon Boettcher, Paul Kempler
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-5j7gx
 
Category: Catalysis
,
Working Paper
, Title:

Dissolved Oxygen Redox as the Source of Hydrogen Peroxide and Hydroxyl Radical in Sonicated Emulsive Water Microdroplets

, Authors: Abdelilah Asserghine, Aravind Baby, Jeanne N’Diaye, Adolfo I. B. Romo, Supriya Das, Joaquín Rodríguez-López
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-k7zx8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemical substitution and band gap tunability in chiral Ag3Au(Se,Te)2 solid solutions

, Authors: Juyeon Won, Martin Gutierrez-Amigo, Akhila Mattapalli, Mohammad A. Ali, Daniel P. Shoemaker
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-9v9nt
 
Category: Nanoscience
,
Working Paper
, Title:

Illuminating the impact of non-aqueous solvents on optical trapping

, Authors: Brandon Reynolds, Matthew Crane
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-r6772
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal-Ligand Cooperativity Enables Zero-Valent Metal Transfer

, Authors: Martin-Louis Riu, Jing-Ran Shan, K. N. Houk, Matthew Nava
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-t4p29
 
Category: Catalysis
,
Working Paper
, Title:

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

, Authors: Trevor Price, Saurabh Sivakumar, Matthew S. Johnson, Judit Zádor, Ambarish Kulkarni
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-7d1z1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correlating molecular structure and self-assembly mechanism via Temporal Analysis of Multidimensional Chemical Interactions Space: Understanding the difference between assembly behaviors of isomeric peptides in water

, Authors: Sangeeta Das, Rumela Adhikary, Snehamay Bagchi, Argha Chakraborty, Avisek Das
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-0cgwn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modulable supramolecular hydrogels via co-assembly using cyclic dipeptides: Influence of one methyl group

, Authors: Yuki Shintani, Sayuri L. Higashi, Aya Shibata, Koichiro M. Hirosawa, Kenichi G.N. Suzuki, Shin-ichiro Kawano, Hiroshi Katagiri, Masato Ikeda
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-vz6w5
 
Category: Catalysis
,
Review
, Title:

Visible light-mediated synthesis of 1,3-benzothiazoles: A comprehensive review

, Authors: Vitalii Palchykov
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-30gfv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nuclear Quantum Effects in Chemical Bonding Theory: Inter/Intramolecular Hydrogen-Bonding Interactions

, Authors: Kohei Motoki, Hirotoshi Mori
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-fv341
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Elastic frustration affecting multi-step spin crossover behaviour in two differently interpenetrated FeII-dicyanoargentate 3D Hofmann coordination polymers

, Authors: ARINDAM GUPTA, ABHIK PAUL, DIBYA JYOTI MONDAL, SANJIT KONAR
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-z1kkd
 
Category: Nanoscience
,
Working Paper
, Title:

Microneedles loaded with lipid nanocarriers for local treatment of vulvovaginal candidiasis

, Authors: Paarkavi Udayakumar, Nataša Škalko-Basnet, Cristhian Fernando Salas Cotaquispe, Lisa Myrseth Hemmingsen, Georgios Sotiriou, Juan Du, Alexandra Teleki
Version undefined posted 25 November 2024
Posted
Nov 25, 2024
10.26434/chemrxiv-2024-fj3gp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Catch & Release of Al(I) at a Zinc Bis-Amide

, Authors: Fabian Dankert, Enric Sabater, Pedro Salvador, Eva Hevia
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-x5btd
 
Category: Catalysis
,
Working Paper
, Title:

The Asymmetric Olefinative Conjugate Addition

, Authors: Francesco Vaghi, Piero Soppelsa, Klaus Wurst, Licini Giulia, Manuel Orlandi
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-zghgx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discriminant Analysis Optimizes Progress Coordinate in Weighted Ensemble Simulations of Rare Event Kinetics

, Authors: Praveen Ranganath Prabhakar, Dhiman Ray, Ioan Andricioaei
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-l8tpq
 
Category: Catalysis
,
Working Paper
, Title:

Material sustainability evaluation of electrocatalysts in early-stage development

, Authors: Lisa Heymann, Andrea Schreiber, Christian Pithan, Christoph Baeumer, Felix Gunkel
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-ft8zt
 
Category: Energy
,
Working Paper
, Title:

DFT-based Polarizable Ion Models for Molten Rare-earth Chlorides: from Lanthanum to Europium

, Authors: Kateryna Goloviznina, Maria-Chiara Notarangelo, Julien Tranchida, Emeric Bourasseau, Mathieu Salanne
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-8c02l
 
Category: Energy
,
Working Paper
, Title:

Transport characterization of solid-state Li2FeS2 cathodes from a porous electrode theory perspective

, Authors: Tim Bernges, Lukas Ketter, Bianca Helm, Marvin Kraft, Kimberly See, Wolfgang Zeier
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-2b0w3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Metal exposure profiles at metal-contaminated sites in rivers across Japan

, Authors: Yuichi Iwasaki, Wataru Naito
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-tdzt3
 
Category: Catalysis
,
Working Paper
, Title:

Accelerated development of gas diffusion electrodes for CO2 electrolyzers

, Authors: Abhishek Soni, Siwei Ma, Karry Ocean, Kevan Dettelbach, Daniel Lin, Connor Rupnow, Mehrdad Mokhtari, Christopher Waizenegger, Giuseppe Crescenzo, Curtis Berlinguette
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-znh0f
 
Category: Nanoscience
,
Working Paper
, Title:

Doping and Annealing Conditions Strongly Influence the Water Oxidation Performance of Hematite Photoanodes

, Authors: Triet Nguyen, Jiawen Ren, Billy Murdoch, Josh Lipton-Duffin, Jennifer MacLeod, Daniel Gomez, Joel van Embden, Enrico Della Gaspera
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-h2ldr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA Mimic Foldamer Recognition of a Chromosomal Protein

, Authors: Deepak Deepak, Jiaojiao Wu, Valentina Corvaglia, Lars Allmendinger, Michael Scheckenbach, Philip Tinnefeld, Ivan Huc
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2023-9wnb8-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Lipophilicity Effects of Monofluorination at the Tertiary Aliphatic Carbon as a Function of alpha-Substituent

, Authors: Kostiantyn Melnykov, Oleksandr Liashuk, Oleh Smyrnov, Dmytro Lesyk, Yuliia Holota, Petro Borysko, Viktor Yakubovskyi, Oleksandr Grygorenko
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-ndxxb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient Crystallization of Apo Sirt2 for Small Molecule Soaking and Structural Analysis of Ligand Interactions

, Authors: Florian Friedrich, Matthias Schiedel, Sören Swyter, Lin Zhang, Wolfgang Sippl, Mike Schutkowski, Oliver Einsle, Manfred Jung
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-50bfz-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Synthesis of (–)-Veratramine and (–)-20-epi-Veratramine via Aromative Diels-Alder Reaction

, Authors: Michael Zott, Daniel Zuschlag, Dirk Trauner
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-ccrr6-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A computationally efficient, zero-dimensional stack model for simulating redox flow battery performance

, Authors: Bertrand Neyhouse, Nicholas Price, Fikile Brushett
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-73bsp-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improvements in glycoproteomics through architecture changes to the Orbitrap Tribrid MS platform

, Authors: Tim S. Veth, Emmajay Sutherland, Kayla A. Markuson, Ruby Zhang, Anna G. Duboff, Jingjing Huang, David Bergen, Amanda E. Lee, Rafael D. Melani, Jesse D. Canterbury, Vlad Zabrouskov, Graeme C. McAlister, Christopher Mullen, Nicholas M. Riley
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-4sqd3-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Adapting a trapped ion mobility spectrometry-Q-TOF for high m/z native mass spectrometry and surface-induced dissociation

, 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 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-xmjml-v4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Side-on phosphinoboryl platinum(II) complexes

, Authors: Anna Ordyszewska, Antoni Czaplewski, Tomasz Wojnowski, Iwona Anusiewicz, Jarosław Chojnacki, Rafał Grubba
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-30x8x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible light-mediated 1,3-acylative chlorination of cyclopropanes employing benzoyl chloride as bifunctional reagents in NHC catalysis

, Authors: Mingrui Li, Xiao Song, Xueyun Lu, Jiuli Xia, Guangfan Zheng, Qian Zhang
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-2pd87
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of first-in-class PROTAC degraders of TAK1

, Authors: Nika Strašek Benedik, Aleša Bricelj, Maciej Suski, Dong Zhu, Matej Sova, Justyna Godyń, Anna Więckowska, Michael Gütschow, Christian Steinebach, Dongwen Lv, Martina Gobec, Izidor Sosič
Version undefined posted 26 November 2024
Posted
Nov 26, 2024
10.26434/chemrxiv-2024-wswdn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Isomer-Selective Assembly of Low-Symmetry Heteroleptic Pd2LA2LB2 Cages through Coordination Sphere Engineering

, Authors: Paulina Molinska, Louise Male, James E. M. Lewis
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-0thnh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of fully fused tetrapyrazinoporphyrazine polymers bearing three-dimensional structures controlled by steric repulsion

, Authors: Kosuke Watanabe, Teruki Toya, Yuto Toyota, Yoichi Kobayashi, Junichi Usuba, Yuh Hijikata, Ryotaro Matsuda, Katsuyuki Nishimura, Haruki Sugiyama, Yasutomo Segawa
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-0n6gx
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Reaction Pathways for Electrochemical CO2 Reduction into Ethanol

, Authors: Peshala Jayamaha, Lichang Wang
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-zmdtq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MS2DECIDE: Aggregating Multi-Annotated Tandem Mass Spectrometry Data with Decision Theory Enhances Natural Products Prioritization

, Authors: Yassine Mejri, Olivier Cailloux, Elvis Otogo N'Nang, Blandine Séon-Méniel, Jean-François Gallard, Pierre Le Pogam, Meltem Öztürk, Mehdi Beniddir
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-x6p8r
 
Category: Catalysis
,
Working Paper
, Title:

Direct Electrochemical Conversion of Carbon Dioxide into Methanol in Water with High Faradaic Efficiency by Mo-Functionalized Electrode

, Authors: Carlo Nervi, Alice Barbero, Federico Pezzano, Federico Calderaro, Roberto Gobetto, Chiara Reviglio, Asia Porceddu, Victoria Nikitina, Jian-Feng Li, Hua Zhang, Zhuo Huang, Jia Liu, Artem Oganov
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-2c12c
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Thermodynamic model for predicting progress of equilibrium limited reactive crystallizations

, Authors: Kartik Kamat, Akshay Korde, Stephen Lathrop, Cassie Yang, Travis Dunn, Pelin Bulutoglu, Jeffrey Kallemeyn, Daniel Pohlman, Manish Kelkar, Nandkishor Nere
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-qx3sd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Copper(I) Bis(diimine) Sensitized Titania Nanotube Array Photoelectrodes for Photoelectrochemical Water Oxidation

, Authors: Joseph Chiong, Zujhar Singh, Joseph Ricardo-Noordberg, Nhat Truong Nguyen, Marek Majewski
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-zwdmd
 
Category: Materials Science
,
Working Paper
, Title:

Predicting the Strength of Composites with Computer Vision Using Small Experimental Datasets

, Authors: Po-Hao Lai, Enrique Gomez, Bryan Vogt, Wesley Reinhart
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-sjdm7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of 5-(5-Phenylthiophen-2-yl)-6-Azauridine as a Three-Prong Agent for Photodynamic Therapy, Cell Imaging, and Cancer Cell Inhibition

, Authors: Sourav Seth, Chris Acquah, Liraz Levi, Steffen Jockusch, Carlos Crespo-Hernández
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-vwhv3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Linker-Mediated Domain Separation Enhances Cold Adaptation in Cellulases

, Authors: Robbie Ge, Ning Ding, Yaoyukun Jiang, Zhongyue J. Yang
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-4m1f0
 
Category: Nanoscience
,
Working Paper
, Title:

Design of Novel MagnetoPlasmonic Absorbers as MRI Contrast and Photothermal Therapy Agents

, Authors: Seda Aygül Akyüz, Zeliha Cansu Canbek Ozdil
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-f2n88
 
Category: Materials Science
,
Working Paper
, Title:

Photo-Induced Electron-Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

, Authors: Qiang Xu, Daniel Weinberg, Mahmut Okyay, Min Choi, Mauro Del Ben, Bryan Wong
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-nhcl8
 
Category: Materials Chemistry
,
Working Paper
, Title:

On the Hidden Transient Interphase in Metal Anodes: Dynamic Precipitation Controls Electrochemical Interfaces in Batteries

, Authors: Stephen Fuller, Kent Zheng
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-slvwp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Probing the Anion Binding Promiscuity of the Soluble Nitrate Sensor NreA from Staphylococcus carnosus

, Authors: Ke Ji, Elizabeth Pack, Caden Maydew, Kevin Alberto, Sameera Abeyrathna, Rhiza Villones, Humera Gull, Gabriele Meloni, Steven Nielsen, Sheel Dodani
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-pmgn5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Acceleration with Interpretability: Surrogate Model Based Collective Variable for Enhanced Sampling

, Authors: Sompriya Chatterjee, Dhiman Ray
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-x00x1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Developing Cell Quenching Method to Facilitate Single Cell Mass Spectrometry Metabolomics Studies

, Authors: Shakya Wije Munige, Deepti Bhusal, Zongkai Peng, Dan Chen, Zhibo Yang
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-mmf9z
 
Category: Polymer Science
,
Working Paper
, Title:

Trapping crystallinity in highly crosslinked thermosets by light-based 3D printing from the liquid crystalline phase

, Authors: Michael Göschl, Dominik Laa, Mojtaba Ahmadi, Thomas Koch, Jürgen Stampfl, Katharina Ehrmann, Robert Liska
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-h62w7
 
Category: Catalysis
,
Working Paper
, Title:

A carbon cathode for lithium mediated electrochemical ammonia synthesis

, Authors: Craig Burdis, Romain Tort, Anna Winiwarter, Jesús Barrio, Magda Titirici, Ifan Stephens
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-wmn17
 
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 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-v335b-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Roughhousing with Ions: Surface-Induced Dissociation and Electron Capture Dissociation as Diagnostics of Q-Cyclic IMS-TOF Instrument Tuning Gentleness

, Authors: Andrew Arslanian, Vicki Wysocki
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-jfjt1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

An Energy-Tunable Dual Emission Mechanism of the Hybridized Local and Charge Transfer (HLCT) and the Excited State Conjugation Enhancement (ESCE)

, Authors: Kensuke Suga, Keisuke Ochiai, Yusuke Yoneda, Hikaru Kuramochi, Shohei Saito
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-nbknv-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Energy transfer photoproximity labelling in live cells using an organic cofactor

, Authors: Leander Crocker, Jan Vincent V. Arafiles, Judith M. Müchler, Max Ruwolt, Kristin Kemnitz-Hassanin, Kilian Roßmann, Christian E. Stieger, Fan Liu, Christian P. R. Hackenberger
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-0zw8l
 
Category: Catalysis
,
Working Paper
, Title:

Operando Characterization of Porous Nickel Foam Water Splitting Electrodes using Near Ambient Pressure X-ray Photoelectron Spectroscopy

, Authors: Ramadan Chalil Oglou, Morten Linding Frederiksen, Zhaozong Sun, Marcel Ceccato, Andrey Shavorskiy, Jeppe Vang Lauritsen
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-lqn9z
 
Category: Nanoscience
,
Working Paper
, Title:

Controlled magnetic bistability of a helical non-Kekulé hydrocarbon

, Authors: Moheb Karbasiyoun, Marco Di Giovannantonio, Kalyan Biswas, David Écija, Olivier Blacque, Gonçalo Catarina, Nils Krane, Carlo A. Pignedoli, Pascal Ruffieux, José I. Urgel, Roman Fasel, Michal Juríček
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-0206s
 
Category: Materials Science
,
Working Paper
, Title:

Temperature influence on the deposition of nitrogen-doped SiC polycrystalline films

, Authors: Michalis Gavalas, Scott Greenhorn, Frederic Mercier, Konstantinos Zekentes
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-1q6d5
 
Category: Catalysis
,
Working Paper
, Title:

Decoding Double Layer Dynamics for CO2 Electroreduction over Cu

, Authors: Daniel Sinausia, Noam Zisser, Thierry Slot, David Eisenberg, Florian Meirer, Charlotte Vogt
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-pzpd0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Supramolecular Language Processing for Co-crystal Prediction

, Authors: Rebecca Birolo, Rıza Özçelik, Andrea Aramini, Roberto Gobetto, Michele Remo Chierotti, Francesca Grisoni
Version undefined posted 27 November 2024
Posted
Nov 27, 2024
10.26434/chemrxiv-2024-vgvhk-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Engineering melanin-based meta-material for broad UV-visible absorption

, Authors: Arpan Choudhury, Debashree Ghosh
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-n7bm6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure-Activity Optimization of Phenoxy-1,2-Dioxetane Precursors as Probes for Singlet Oxygen Yields Unprecedented Detection Sensitivity

, Authors: Rozan Tannous, Doron Shabat
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-rxscm
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Piezoelectric Ball Milling Treatment of PFAS-Laden Spent Resins

, Authors: Jinyuan Zhu, Nanyang Yang, Sujan Fernando, Thomas Holsen, Yang Yang
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-zj5hk
 
Category: Organic Chemistry
,
Working Paper
, Title:

gem-Difluorinated Saturated O-Heterocycles – Promising Fragments for Bioisosteric Replacements in Drug Discovery

, Authors: Kostiantyn Melnykov, Oleksandr Liashuk, Serhii Holovach, Valeriia Shatnia, Artur Horbenko, Dmytro Lesyk, Varvara Melnyk, Daniil Skrypnik, Anna Beshtynarska, Petro Borysko, Oleksandr Viniichuk, Oleksandr Grygorenko
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-0lcf6
 
Category: Catalysis
,
Working Paper
, Title:

Step edge defects have nanoscale impact on electronic structure in semiconducting transition metal dichalcogenide electrocatalysts

, Authors: Kenneth Ortiz Chua, Megan Jackson
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-wj7s8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anisotropic Node Distortions in Amorphous MOFs: Low Valent Zr Sites as Catalytic Hotspots

, Authors: Till Schertenleib, Mehrdad Asgari, Beatriz Mouriño, Vikram V. Karve, Timo M. O. Felder, Dragos Stoian, Volodymyr Bon, Jian Hao, Andres Ortega-Guerrero, Emad Oveisi, Kumar Varoon Agrawal, Berend Smit, Stefan Kaskel, Simon J.L. Billinge, Wendy L. Queen
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-56r8t
 
Category: Organic Chemistry
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Working Paper
, Title:

Intramolecular Direct Arylation Through Mechanochemistry: Efficient Synthesis of Peri-Annulated Nanographenes

, Authors: Zhongbo Zhang, Mihaiela Stuparu
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-r74jq
 
Category: Materials Chemistry
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Working Paper
, Title:

Atomic layer restructuring of gold surfaces by N-heterocyclic carbenes over large surface areas

, Authors: Eden Goodwin, Matt Davies, Maram Bakiro, Emmett Desroche, Francesco Tumino, Mark Aloisio, Cathleen M. Crudden, Paul J. Ragogna, Mikko Karttunen, Seán T. Barry
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-fsb28
 
Category: Theoretical and Computational Chemistry
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Working Paper
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HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

, Authors: Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel Blau, Kristin A. Persson
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-2v1nx
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Unravelling the Photodissociative Mechanism of CO-Release in Re(I) Tricarbonyl Complex Using Density Functional Theory

, Authors: Prashant Kumar, Martial Boggio-Pasqua, Isabelle Dixon
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-p132r
 
Category: Materials Chemistry
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Working Paper
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Generative AI-Powered Inverse Design for Tailored Narrowband Molecular Emitters

, Authors: Mianzhi Pan, Tianhao Tan, Yawen Ouyang, Qian Jin, Yougang Chu, Wei-Ying Ma, Jianbing Zhang, Lian Duan, Dong Wang, Hao Zhou
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-f123c-v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Carbon reduction powered by natural electrochemical gradients under submarine hydrothermal vent conditions

, Authors: Thiago Altair, Eleftheria-Sofia Dragoti, Victor Sojo, Yamei Li, Shawn McGlynn, Douglas Galante, Hamilton Varela, Reuben Hudson
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-ffsgz-v2
 
Category: Catalysis
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Working Paper
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Zirconium(IV)-catalysed hydrosilylation of organic carbonates and polycarbonates household wastes into alcohol derivatives.

, Authors: Jean-Claude BERTHET, Thibault CANTAT, Cyril THEULIER
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-m4x02-v2
 
Category: Physical Chemistry
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Review
, Title:

From soft ionization mass spectrometry to “chemical bond” and resistance, semiconductor, superconductivity -- the law of charge motion in phase transition under weak electric field

, Authors: Jiehong Luo
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2023-r5bwq-v5
 
Category: Theoretical and Computational Chemistry
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Working Paper
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CopDDB: a descriptor database for copolymers and its applications to machine learning

, Authors: Takayoshi Yoshimura, Hiromoto Kato, Shunto Oikawa, Taichi Inagaki, Shigehito Asano, Tetsunori Sugawara, Tomonori Miyao, Takamitsu Matsubara, Hiroharu Ajiro, Mikiya Fujii, Yu-ya Ohnishi, Miho Hatanaka
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-fzrgp-v3
 
Category: Organic Chemistry
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Working Paper
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Proximity Learning-Enabled Ligand Prediction for Ni-Catalyzed Atroposelective Suzuki-Miyaura Cross-Coupling: Leveraging Pd Catalysis Knowledge for Ni Discovery

, Authors: Xin-Yuan Xu, Li-Gao Liu, Li-Cheng Xu, Shuo-Qing Zhang, Xin Hong
Version undefined posted 28 November 2024
Posted
Nov 28, 2024
10.26434/chemrxiv-2024-03v52-v2
 
Category: Inorganic Chemistry
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Working Paper
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Influence of borohydrides pyrolysis conditions on closo-dodecaborane formation

, Authors: Artem Mishchenko, Andriy Kozytskiy, Yulian Lishchenko, Radomyr Smaliy, Andrii Subota, Dmytro Leha, Nataliya Shtil, Andrey Mityuk, Maxim Nechayev, Yuliya Rassukana, Serhiy Ryabukhin
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-jb3fb
 
Category: Analytical Chemistry
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Working Paper
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Achieving Single-cell Resolution via Desorption Electrospray Ionization Mass Spectrometry Imaging (DESI-MSI)

, Authors: Nathan Colwell, Dan Chen, Zhibo Yang
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-826pr
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Large-scale FMO-MP2 calculations of the spike protein droplet model

, Authors: Hideo Doi, Tatsuya Nakano, Kota Sakakura, Kazuki Akisawa, Koji Okuwaki, Yoshinori Hirano, Eiji Yamamoto, Kenji Yasuoka, Satoshi Ohshima, Takahiro Katagiri, Yuji Mochizuki
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-m08b7
 
Category: Organic Chemistry
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Working Paper
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New approach to the synthesis of functionalized tetralins via the TaCl5-mediated reaction 2-arylcyclopropane-1,1-dicarboxylates with aromatic aldehydes

, Authors: Rita kadikova, Tat’yana Zosim, Aidar Yulbarisov, Ilfir Ramazanov
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-h958j
 
Category: Organic Chemistry
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Working Paper
, Title:

Mechanometallaphotoredox catalysis: utilizing increased throughput mechanochemistry to develop air-tolerant solvent-minimized metallaphotoredox dual catalysis reactions

, Authors: Francis Millward, Eli Zysman-Colman
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-wk36x
 
Category: Analytical Chemistry
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Working Paper
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Transfer of highly hydrophilic ions between immiscible liquids at the three-phase junction using a squaramide-based ion pair receptor

, Authors: Julia Maciejewska-Komorowska, Karolina Peret, Adam Kubas, Marta Zaleskaya-Hernik, Jan Romański, Marcin Karbarz, Łukasz Górski, Martin Jönsson-Niedziółka
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-m4nm3
 
Category: Energy
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Working Paper
, Title:

Thermodynamically Favoured Bulk O2 Formation on Charging in LiCoO2 and LiNiO2 Cathode Materials

, Authors: Kit McColl, Andrey D. Poletayev, M. Saiful Islam, Benjamin J. Morgan
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-qs91t
 
Category: Materials Science
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Working Paper
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Contrast-Enhanced Composites via Hafnium Oxide Nanocrystal-Coated Carbon Fibers

, Authors: Eline Goossens, John De Vos, Matthieu Boone, Isabel Van Driessche, Jonathan De Roo, Wim Van Paepegem, Klaartje De Buysser
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-cl440
 
Category: Catalysis
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Review
, Title:

Scaling Relations in Oxygen Reduction Reaction Electrocatalysis

, Authors: Vladislav Ivaništšev, Ritums Cepitis, Jan Rossmeisl, Nadezda Kongi
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-csxt9
 
Category: Chemical Education
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Working Paper
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A Graph-Theoretic Framework for Analyzing and Designing Chemical Engineering Curricula

, Authors: Blake Lopez, Yue Shao, Victor M. Zavala
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-stm40
 
Category: Inorganic Chemistry
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Working Paper
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Quantum Spin Wave Excited from a Cr-Dy Single-Molecule Magnet

, Authors: Bo-kai Ling, Ming Chang, Yuan-Qi Zhai, Jiewei Deng, Maiko Kofu, Hanjie Guo, Jinkui Zhao, Zhendong Fu, Yan-Zhen Zheng
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-41w9z
 
Category: Catalysis
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Working Paper
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Alumina Supported Iron Catalysts for the Selective Acetylene Hydrogenation under Industrial Front-End Conditions

, Authors: Hannah Lamers, Malte Schummer, Martin Lucas, Marcus Rose
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-lg04j
 
Category: Analytical Chemistry
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Working Paper
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Development of an Optimized Extraction Method to Recover Drug Material from Used Test Strips for Comprehensive Drug Checking

, Authors: Meghan Appley, Elise Pyfrom, Rae Elkasabany, Rick Rousch, Edward Sisco
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-r7kmt
 
Category: Analytical Chemistry
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Working Paper
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Milling for Analytical Testing to Optimize Cannabinoid Recovery and Sample Throughput

, Authors: Dingding Xuan, Sajni Shah, Eric Janusson, Markus Roggen
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-1pm6z
 
Category: Physical Chemistry
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Working Paper
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Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacities, Isothermal Compressibility, Viscosity and Thermal Conductivity

, Authors: Zhirui Xiang, Chao Gao, Teng Long, Lifeng Ding, Tianhang Zhou, Zhenghao Wu
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-mcxcn
 
Category: Analytical Chemistry
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Working Paper
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imzML Writer: An Easy-to-Use Python Pipeline for Conversion of Continuously Acquired Raw Mass Spectrometry Imaging Files to imzML Format

, Authors: Joseph Monaghan, Kiera Nguyen, Nicholas Woytowich, Alora Keyowski, Kyle Duncan
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-0jjf6
 
Category: Materials Science
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Working Paper
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Dynamic and Patternable MOF-Based Liquid Photonic Crystals for Metameric Displays

, Authors: Tolga Zorlu, Daniel Hetey, Flora Schöfbeck, Youven Benseghir, Michael Reithofer, Jia Min Chin
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-dtpwc
 
Category: Organometallic Chemistry
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Working Paper
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Red-light Active N,C,N-Pincer Bismuthinidene: Excited State Dynamics and Mechanism of Oxidative Addition into Aryl Iodides

, Authors: Alexios Stamoulis, Mauro Mato, Paolo Cleto Bruzzese, Markus Leutzsch, Alejandro Cadranel, Marcos Gil-Sepulcre, Frank Neese, Josep Cornella
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-x72vw
 
Category: Materials Chemistry
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Working Paper
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Plasma Decomposition of Ferrocene

, Authors: Pentti Niiranen, Felicia Andersson, Daniel Lundin, Lars Ojamäe, Henrik Pedersen
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-4kl15-v2
 
Category: Materials Chemistry
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Working Paper
, Title:

Continuous photo-flow synthesis of heterohelicenes

, Authors: Katherine Lyon, Chenyu Pan, Shainthavaan Sathiyalingam, Yang Wu, Jochen R. Brandt
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-cgnhq-v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Degrading the key component of the inflammasome: Development of an NLRP3 PROTAC

, Authors: Tim Keuler, Dominic Ferber, Jonas Engelhardt, Christian Steinebach, Michael Marleaux, Günther Weindl, Matthias Geyer, Michael Gütschow
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-0z10j-v2
 
Category: Materials Chemistry
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Working Paper
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The role of hydrogen bond competition in the colossal barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4 and [choline]2ZnCl4

, Authors: Joshua J. B. Levinsky, Shivani Grover, Phillippa Partridge, Eliza Dempsey, Emmanouil K. Charkiolakis, David Gracia, Marco Evangelisti, Charles J. McMonagle, Claire Louise Hobday
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-t1rzl
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Revealing the Impact of Aggregations in the Graph-based Molecular Machine Learning: Electrostatic Interaction versus Pooling Methods

, Authors: Sanghoon Lee, Hyun Woo Kim
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-sbwxm
 
Category: Theoretical and Computational Chemistry
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Working Paper
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DyeDactic: towards biosynthetic alternatives to artificial textile dyes

, Authors: Dmitry Karlov, Rodolfo Marques, Richard Wheatley, Jonathan Hirst
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-hdpn5
 
Category: Polymer Science
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Working Paper
, Title:

A greener and more scalable synthesis of biogenic polydisulfides from lipoic acid

, Authors: Christopher Koelbl, Chizoba Obunadike, Woojung Ham, Nadim Mahmud, Mathew Garcia, Erlantz Lizundia, Joshua Worch
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-qbccw
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Polymeric Reactors for Catalytic Reactions beyond Earth: Proof of concept

, Authors: Göran Baade, Guru Geertz, Robert Güttel, Jens Friedland
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-51pdl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-mediated C–C Coupling of Alkenyl Boronates and Bromodifluoroacetates

, Authors: Yevhen Yurov, Kamila Laniush, Oleksandr Hryschuk, Oleksandr Liashuk, Oleksandr Grygorenko
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-tmtrx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Meta-OTf-Substituted Diaryliodonium Salts Enabled Aryne 1,2,2'-Trifunctionalization via Thia-Fries and Aza-Claisen Rearrangements

, Authors: Lifeng Chu, Huangguan Chen, Limin Wang, Jianwei Han
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-bm4rb
 
Category: Physical Chemistry
,
Working Paper
, Title:

The genesis of OH-stretching vibrational circular dichroism in chiral molecular crystals

, Authors: Sascha Jähnigen, Rodolphe Vuilleumier, Anne Zehnacker
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-dstp7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Water dissociation on NiOOH in alkaline water electrolysis improves with increasing alkali metal cation size

, Authors: Julia Gallenberger, Clara Gohlke, Marie Neumann, Anna Mechler, Jan Philipp Hofmann
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-db1l7
 
Category: Organic Chemistry
,
Working Paper
, Title:

A platform for the development of highly red-shifted azobenzenes

, Authors: Kyra Lützel, Henryk Laqua, Judit Katalin Szántó, Gökcen Savasci, Lars Allmendinger, Bilal Kicin, Vincent Ruf, Konstantin Karaghiosoff, Ahmed M. Ali, Christian Ochsenfeld, David B. Konrad
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-9wbz4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enzyme-based Nanoparticle Biosensors for Rapid Detection of Heavy Metals in Food Samples

, Authors: Areej Nosher, Hira Yasmeen, Sidra Tul Muntaha, Saria Nasir, Umme Salma
Version undefined posted 29 November 2024
Posted
Nov 29, 2024
10.26434/chemrxiv-2024-9mkbg
 
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