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2025
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Category: Materials Chemistry
,
Working Paper
, Title:

Probing the Formation of Cathode-Electrolyte Interface on Lithium Iron Phosphate Cathodes via In Operando Mechanical Measurements

, Authors: Batuhan Bal, Bertan Ozdogru, Dan Thien Nguyen, Zheng Li, Vijayakumar Murugesan, Ömer Özgür Çapraz
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-vn939-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Global Profiling of Urinary Mercapturic Acids Using Integrated Library-Guided Analysis

, Authors: Pawel Lorkiewicz, Zhengzhi Xie, Jin Chen, Hong Gao, Rachel Keith, Aruni Bhatnagar, Sanjay Srivastava
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2022-pjkg3-v2
 
Category: Materials Science
,
Working Paper
, Title:

Computation of Finite Temperature Mechanical Properties of Zeolitic Imidazolate Framework Glasses by Molecular Dynamics

, Authors: Nicolas Castel, François-Xavier Coudert
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-d2wxz-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

How does bending the uranyl unit influence its spectroscopy and luminescence

, Authors: Hanna Oher, André Severo Pereira Gomes, Richard E. Wilson, David D. Schnaars, Valérie Vallet
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-m3spw-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Limitations of atomistic molecular dynamics to reveal ejection of proteins from charged nanodroplets

, Authors: Victor Kwan, Pranav Ballaney, Titiksha Titiksha, Styliani Consta
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-p3188-v3
 
Category: Materials Science
,
Working Paper
, Title:

Trapping of Photoluminescent Kinetic Intermediates During High-Concentration Synthesis of Non-Emissive Metal-Organic Frameworks

, Authors: Arjun Halder, David Bain, Tristan Pitt, Zixiao Shi, Julia Oktawiec, Jung-Hoon Lee, Stavrini Tsangari, Marcus Ng, Jose Fuentes-Rivera, Alexander Forse, Tomce Runcevski, David Muller, Andrew Musser, Phillip Milner
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-1k3bw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Formation of MnO2-based electrodes with high catalytic activity on the surface of ITO for glucose detection

, Authors: Veronika Poltavets, Mirosław Krawczyk, Ganna Maslak, Olga Abraimova, Martin Jönsson-Niedziółka
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-bgs62
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated crystal system identification from electron diffraction patterns using multiview opinion fusion machine learning

, Authors: Jie Chen, Hengrui Zhang, Carolin Wahl, Wei Liu, Chad Mirkin, Vinayak Dravid, Daniel Apley, Wei Chen
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-38666
 
Category: Catalysis
,
Working Paper
, Title:

Automated Multiscale Universal Simulation Environment

, Authors: Albert Sabadell-Rendón, Kamila Kaźmierczak, Santiago Morandi, Florian Euzenat, Daniel Curulla-Ferré, Núria López
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-zms3n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamic hyperconjugation induced bond-angle rotation isomerization mechanism and anionic conformational rigidity-dependent melting points of ionic liquids

, Authors: Lin Yuan, Aikifa Raza, Dimitrios Kyritsis, Hongbo Zeng, TieJun Zhang
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-w9c0z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Crowding alters F-actin secondary structure and hydration

, Authors: Xiaobing Chen, Steven Roeters, Francis Cavanna, José Alvarado, Carlos Baiz
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-b88nb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

, Authors: Ramon Alain Miranda-Quintana, Lexin Chen, Jens Smiatek
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-33l70
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiomethyltetrazines are Reversible Covalent Cysteine Warheads whose Dynamic Behavior can be "Switched off” via Bioorthogonal Chemistry Inside Live Cells

, Authors: Amanda Tallon, Yingrong Xu, Graham West, Christopher am Ende, Joseph Fox
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-w0p5m
 
Category: Catalysis
,
Working Paper
, Title:

Activating Ru in the pyramidal sites of Ru2P-type structures with earth-abundant transition-metals for achieving extremely high HER activity while minimizing noble metal content

, Authors: Sayed El-Refaei, Patrícia Russo, Thorsten Schultz, Zhe-Ning Chen, Patrick Amsalem, Norbert Koch, Nicola Pinna
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-bhl32
 
Category: Physical Chemistry
,
Review
, Title:

Colloidal Interactions in Ionic Liquids– the electrical double layer inferred from ion layering and aggregation

, Authors: Rosa M. Espinosa-Marzal, Zachary A. H. Goodwin, Xuhui Zhang, Qianlu Zheng
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-pjf8t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mol-Zero-GAN: Zero-Shot Adaptation of Molecular Generative Adversarial Network for Specific Protein Targets

, Authors: Ravipas Aphikulvanich, Natapol Pornputtapong, Duangdao Wichadakul
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-lv2m1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electroreductive Borylation of Unactivated (Hetero)Aryl Chlorides Without Light Using Cumulene Electrocatalysts

, Authors: Yihuan Lai, Arjun Halder, Jaehwan Kim, Thomas Hicks, Phillip Milner
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-vd6gz
 
Category: Energy
,
Working Paper
, Title:

A comprehensive data infrastructure for redox-active organic molecules towards non-aqueous redox flow batteries

, Authors: Rebekah Duke, Vinayak Bhat, Parker Sornberger, Susan Odom, Chad Risko
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-t8v3m
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Simple lattice model explains equilibrium separation phenomena in glassy polymers

, Authors: Tianmu Yuan, Maria Grazia De Angelis, Lev Sarkisov
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-wbzpt
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis of artificial cells via biocatalytic polymerisation-induced self-assembly

, Authors: Sètuhn Jimaja, Andrea Belluati, Robert J. Chadwick, Christopher Glynn, Mohamed Chami, Dominic Happel, Chao Guo, Harald Kolmar, Nico Bruns
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-c3nhg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of near-infrared fluorescence probe for the selective detection of severe hypoxia

, Authors: Takafumi Kasai, Kyohhei Fujita, Toru Komatsu, Tasuku Ueno, Ryosuke Kojima, Kenjiro Hanaoka, Yasuteru Urano
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-k3r73
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structural verification and new reactivity for Stang’s reagent, [PhI(CN)][OTf]

, Authors: Jason Dutton, Jason Bennetts, Lachlan Barwise, Lachlan Sharp-Bucknall, Keith White, Conor Hogan
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-zltxf
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing Sulfur(VI) Fluoride Exchange Click Chemistry and Photocatalysis for Deaminative Benzylic Arylation

, Authors: Deepta Chattapadhyay, Akin Aydogan, Katarzyna Doktor, Arunava Maity, Jiun Wei Wu, Quentin Michaudel
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-9r9w1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks: An Exploration of Chemical and Electrical Property Changes

, Authors: Mingyu Jeon, Minhyuk Kim, Joon-Seok Lee, Honghui Kim, Seon-Jin Choi, Hoi Ri Moon, Jihan Kim
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-dlv5t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Disruption of the FMN-A524 interaction cascade and Glu513 induced collapse of the hydrophobic barrier promotes light induced Jα-helix unfolding in AsLOV2

, Authors: Syeda Amna Arshi, Manisha Chauhan, Amit Sharma
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-58sfj-v3
 
Category: Analytical Chemistry
,
Review
, Title:

A Brief Review on Recent Lab-on-Chip and Nanotechnology driven advances in Salivary Biomarkers Biosensing for oral disease diagnosis

, Authors: Rahul Sharma, Amit Patel
Version undefined posted 02 May 2023
Posted
May 02, 2023
10.26434/chemrxiv-2023-lwrsl
 
Category: Polymer Science
,
Working Paper
, Title:

Postpolymerization Modifications of Poly(ethylene oxide) through C–H Functionalization: Embracing Functionality, Degradability, and Molecular Delivery

, Authors: Se Jong Kim, Eun Ji Hong, Nuri Kim, Nuri Kim, Dong Won Lee, Jeung Gon Kim
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-dhpw2-v2
 
Category: Catalysis
,
Working Paper
, Title:

Linking the Pre-steady-state, Steady-state, and Zero-order kinetic parameters together for Industrial and allied applications

, Authors: Ikechukwu Udema
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-sh0bx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-Resolution Integrated Microfluidic Probe for Mass Spectrometry Imaging of Biological Tissues

, Authors: Xiangtang Li, Hang Hu, Julia Laskin
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-tldbh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring different carbon allotrope thermoplastic composites for electrochemical sensing

, Authors: Khalil Hussain, Ricoveer Shergill, Hisham Hamzah, Mark Yeoman, Bhavik Patel
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2022-l6xb3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Critical theoretical analysis of supramolecular chirogenesis in a sterically hindered porphyrin

, Authors: Irina Osadchuk, Hanna-Eliisa Luts, Karolis Norvaisa, Victor Borovkov, Mathias Senge
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-nkggc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling molecular ensembles with gradient-domain machine learning force fields

, Authors: Alex M. Maldonado, Igor Poltavsky, Valentin Vassilev-Galindo, Alexandre Tkatchenko, John A. Keith
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-wdd1r-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Exploring the Chemical Space of C3H2NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life

, Authors: Sunanda Panda, Ayusman Chiranjibi, Devesh Awasthi, Anakuthil Anoop
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-hfcl7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Intrinsic Barrier Width and its Role in Chemical Reactivity

, Authors: Guanqi Qiu, Peter Richard Schreiner
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-sfc7c
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solvent-Free Access to Lappert´s Heavier Tetrylenes E{N(SiMe3)2}2 (E = Ge, Sn, Pb)

, Authors: Javier A. Cabeza, Felipe Garcia, Pablo García-Álvarez, Rubén García-Soriano
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-db3rm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols using Active Learning

, Authors: Cesar de Oliveira, Karl Leswing, Shulu Feng, Rene Kanters, Robert Abel, Sathesh Bhat
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-vv5cq
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Transfer Hydrogenation of Heterocyclic Compounds in Continuous Flow Using an Immobilized Chiral Phosphoric Acid as the Catalyst

, Authors: Oleksii Zhelavskyi, Yin-Jia Jhang, Pavel Nagorny
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-05bnl
 
Category: Catalysis
,
Working Paper
, Title:

Active, selective, and stable single-component precatalysts for asymmetric allylic alkylation

, Authors: Jingjun Huang, Thomas Keenan, Francois Richard, Jingru Lu, Sarah Jenny, Alexandre Jean, Stellios Arseniyadis, David Leitch
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-0xbh5
 
Category: Materials Science
,
Working Paper
, Title:

Phase Separation and Gelation in Solutions and Blends of Hetero-Associative Polymers

, Authors: Scott Danielsen, Alexander Semenov, Michael Rubinstein
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-1hz22
 
Category: Nanoscience
,
Working Paper
, Title:

Prolonged Circulation and Enhanced Tumor Uptake of PEGylated Nanoparticles by Manipulation of Nanoscale Surface Topography

, Authors: Julian Grundler, Kwangsoo Shin, Hee-Won Suh, Chang-Hee Whang, W. Mark Saltzman
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-s1460
 
Category: Catalysis
,
Working Paper
, Title:

Reductive C–O Silylation by Rhodium/Lanthanum Cooperative Catalysis

, Authors: Rin Seki, Hikaru Takaya, Yoshiaki Nakao
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-334xx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Assembly of six types of heteroleptic Pd2L4 cages under kinetic control

, Authors: Tsukasa Abe, Naoki Sanada, Keisuke Takeuchi, Atsushi Okazawa, Shuichi Hiraoka
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-hht0b
 
Category: Inorganic Chemistry
,
Review
, Title:

A critique of the provisional report of the IUPAC Group 3 project

, Authors: Rene Vernon
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-gx7rw
 
Category: Chemical Education
,
Working Paper
, Title:

Electron configurations and the group 3 question

, Authors: Rene Vernon
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-lglgb
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Generative adversarial networks and diffusion models in material discovery

, Authors: Michael Alverson, Sterling Baird, Ryan Murdock, (Enoch) Sin-Hang Ho, Jeremy Johnson, Taylor Sparks
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2022-6l4pm-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of Fluorinated Substituents on the Near-Infrared Phosphorescence of 5d Metallocorroles

, Authors: Krister Engedal Johannessen, Martin Amund Langaas Johansen, Rune F. Einrem, Laura McCormick McPherson, Abraham B. Alemayehu, Sergey Borisov, Abhik Ghosh
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-zfkpj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SmilesFormer: Language Model for Molecular Design

, Authors: Joshua Owoyemi, Nazim Medzhidov
Version undefined posted 03 May 2023
Posted
May 03, 2023
10.26434/chemrxiv-2023-m1gj4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mapping peptide-protein interactions by amine-reactive cleavable photoaffinity reagents

, Authors: Dimitris Korovesis, Hester Beard, Vanessa Gaspar, Suyuan Chen, Rene Zahedi, Steven Verhelst
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-fvrjl
 
Category: Polymer Science
,
Working Paper
, Title:

cis-Selective Acyclic Diene Metathesis Polymerization using Bulky Cyclometalated Ruthenium Carbene Catalysts

, Authors: Yisong Wang, Zepeng Zhang, Yan Xu
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-cfjw4
 
Category: Nanoscience
,
Working Paper
, Title:

Upscaled laser synthesis of copper nanoparticles in acetone to correlate the surface modification of Nd-Fe-B feedstock properties with part properties after full melting and rapid solidification

, Authors: Philipp Gabriel, Jianing Liu, Franziska Staab, Rene Streubel, Matthias Miertz, Karsten Durst, Oliver Gutfleisch, Stephan Barcikowski, Anna Rosa Ziefuß
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-g56vc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

, Authors: Tarek Scheele, Tim Neudecker
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-nrgnw
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Observed in-plume gaseous elemental mercury depletion suggests significant mercury scavenging by volcanic aerosols

, Authors: Alkuin Koenig, Olivier Magand, Clemence Rose, Andrea Di Muro, Yuzo Miyazaki, Aurelie Colomb, Matti Rissanen, Christopher Lee, Theodore Koenig, Rainer Volkamer, Jerome Brioude, Bert Verreyken, Tjarda Roberts, Brock Edwards, Karine Sellegri, Santiago Arellano, Philippe Kowalski, Alessandro Aiuppa, Jeroen Sonke, Aurélien Dommergue
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-fcddk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrosynthesis of Iminophosphoranes: Accessing P(V) Ligands from P(III) Phosphines

, Authors: Velabo Mdluli, Dan Lehnherr, Yu-hong Lam, Mohammad T. Chaudhry, Justin A. Newman, Jimmy O. DaSilva, Erik L. Regalado
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-f7d2q
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of Degradable Polyacetals via an Intramolecular Phosphonium Borane Lewis Pair Catalyzed Copolymerization of Epoxides with o-Phthaladehyde

, Authors: Minmin Shi, Xinhui Kou, Jingjing Li, Jiwen Hui, Xiaowu Wang
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-rrxpw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Nucleation of Co and Ru Precursors on Silicon with Different Surface Terminations: Impact on Nucleation Delay

, Authors: Ji Liu, Rita Mullins, Hongliang Lu, David Wei Zhang, Michael Nolan
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2022-4ppf0-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

CNC-machinable boehmite nanofiber-melamine-formaldehyde composite aerogels and derivatives for thermal insulation and optical applications

, Authors: Gen Hayase
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-ctwd7-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Molecular species composition of polar lipids from two microalgae Nitzschia palea and Scenedesmus costatus using HPLC-ESI-MS/MS

, Authors: Nicolas Mazzella, Mariem Fadhlaoui, Aurélie Moreira, Soizic Morin
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2022-7cjgc-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Host Dynamics under General-Purpose Force Fields

, Authors: Xiaohui Wang, Zhe Huai, Zhaoxi Sun
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-fcnb1-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Model-based evaluation of piston reactor to produce hydrogen from methane via catalytic SMR and ATR routes

, Authors: Aya Abousrafa, Mary Katebah, Patrick Linke, Mamoun Al-Rawashdeh, Timothy Jacobs
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-q988s
 
Category: Materials Chemistry
,
Working Paper
, Title:

Morphology and porosity of pure and magnetite nanoparticles decorated porous cellulose nanocrystal cryogel monoliths

, Authors: Xining Chen, Mark Andrews
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-545nv-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Heterogeneous Polymeric Matrix Induced Room-temperature Phosphorescence

, Authors: Lu Qiu, Zijian Chen, Jintong Wu, Guangjian Zeng, Xiang Liu, Kunkun Liu, Shi-jian Su, Joachim Loos, Tao Wen
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-m1cm1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural potentials of proteins extrapolate beyond training data

, Authors: Geemi P. Wellawatte, Glen M. Hocky, Andrew D. White
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2022-41f04-v3
 
Category: Energy
,
Working Paper
, Title:

High-Performance Triboelectric Nanogenerators Incorporating Chlorinated Zeolitic Imidazolate Frameworks with Topologically Tunable Dielectric and Surface Adhesion Properties

, Authors: Jiahao Ye, Jin-Chong Tan
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-w2p81-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

q-pac: A Python Package for Machine Learned Charge Equilibration Models

, Authors: Martin Vondrák, Karsten Reuter, Johannes T. Margraf
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-n0dxz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Discovery for Crafting Multi-dimensional and Multi-functional Metal-Organic Framework Composites

, Authors: Mingyu Jeon, Ohmin Kwon, Jihan Kim
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-7mm1f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photophysical Properties of Sulfone-Based TADF Emitters In Relation To Their Structural Properties

, Authors: Aslıhan Hepguler, Pelin Ulukan, Saron Catak
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-32k8h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Gold Nanoparticle Translocation Across a Droplet Interface Bilayer via Dark-Field Microscopy

, Authors: jean baptiste fleury, sean moro, virginie faure, xavier le guevel
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-tmlt3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Rate Calculations for Hydrogen Atom Abstraction from Methane by Hydroxyl Radical: A Combination of RPMD, Machine Learning Potentials, and Active Learning

, Authors: Adrian Gordon, Jason Goodpaster
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-bz2sr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Network Potentials for Reactive Chemistry: CASPT2 Quality Potential Energy Surfaces for Bond Breaking

, Authors: Quin Hu, Andrew Johannesen, Daniel Graham, Jason Goodpaster
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-13cv6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Disappearing Polymorphs Reappear in the Mill: The Case of Ritonavir

, Authors: Pietro Sacchi, Sarah Wright, Petros Neoptolemou, Giulio I. Lampronti, Ashwin K. Rajagopalan, Weronika Kras, Caitlin L. Evans, Paul Hodgkinson, Aurora J. Cruz-Cabeza
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-gz7kb
 
Category: Materials Chemistry
,
Review
, Title:

A Critical Review on Materials for Solid Oxide Fuel Cell Components

, Authors: Mudasir Ahmad Yatoo, Faiza Habib, Akhtar Hussain Malik, Mohsin Jahan Qazi, Sharique Ahmad, Mohd Azhardin Ganayee, Zubair Ahmad
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-txrf8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Off-stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

, Authors: Zisheng Zhang, Ive Hermans, Anastassia N. Alexandrova
Version undefined posted 04 May 2023
Posted
May 04, 2023
10.26434/chemrxiv-2023-bw2rm
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Nile Red staining for nanoplastic quantification: Overcoming the challenge of false positive counts due to fluorescent aggregates

, Authors: Swarupa Chatterjee, Eva Krolis, Robert Molenaar, Mireille Claessens, Christian Blum
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-c5mfj
 
Category: Polymer Science
,
Working Paper
, Title:

Stronger together: Polymeric sulfur ylides with minimal charge separation open a new generation of antifouling and biofilm preventing materials

, Authors: Bela B. Berking, Georgia Poulladofonou, Dimitrios Karagrigoriou, Daniela A. Wilson, Kevin Neumann
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-d5d3r
 
Category: Catalysis
,
Working Paper
, Title:

Cobaltaelectro-Catalyzed C–H Annulation with Allenes for Atropochiral and P-stereogenic Compounds: Late-stage Diversification and Continuous Flow Scale up

, Authors: Ye Lin, Tristan von Münchow, Lutz Ackermann
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-7g4z2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Revolutionizing Phenotypic Antimicrobial Susceptibility Testing: Lightning-Fast Techniques Based on Cutting-Edge Electrochemistry

, Authors: Pragadeeshwara Rao R
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-900l3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective radical cascade cyclization via Ti-catalyzed redox relay

, Authors: Peng Yu, Wen Zhang, Song Lin
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-v69tq
 
Category: Catalysis
,
Working Paper
, Title:

From waste to energy - Photocatalytic anaerobic degradation of microplastics to generate hydrogen

, Authors: Morten Weiss, Roland Marschall
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-tgc4v-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding chiral proton organocatalysis using cinchonium derivatives

, Authors: Fernando Auria-Luna, Eugenia Marqués-López, M. Concepción Gimeno, Juan V. Alegre-Requena, Raquel P. Herrera
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-8jzsp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Metal- and Pyrolysis-Free Ionic Covalent Organic Framework Nanosheet for Efficient Oxygen Evolution Reaction

, Authors: Rui Wang, Ziqi Zhang, Jinquan Suo, Li Liao, Leibo Li, Zhuochen Yu, Jialong Song, Liangkui Zhu, Xinyu Guan, Yusran Yusran, Valentin Valtchev, Shilun Qiu, Qianrong Fang
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-8r2w6
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

1H NMR metabolic profiling for the differentiation of fish species

, Authors: Melike Saglam, Nele Paasch, Anna Lena Horns, Markus Weidner, René Bachmann
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-r2m12
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes

, Authors: Aditya Nandy, Michael Taylor, Heather Kulik
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-rpqv6
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Low-valent main group catalysis under ambient conditions

, Authors: Hemant Kumar, Pritam Mahawar, Vivek Kumar Singh, Pratima Shukla, Prakash Chandra Joshi, Nagendran Selvarajan
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-p4rn7
 
Category: Materials Science
,
Working Paper
, Title:

Influence of silver nanoparticle additivation on Nd-Fe-B permanent magnets produced by Laser Powder Bed Fusion

, Authors: Philipp Gabriel, Jianing Liu, Franziska Staab, Timileyin David Oyedeji, Yangyiwei Yang, Nick Hantke, Franziska Scheibel, Esmaeil Adabifiroozjaei, Oscar Recalde-Benitez, Leopoldo Molina-Luna, Ziyuan Rao, Baptiste Gault, Jan T. Sehrt, Konstantin Skokov, Bai-Xiang Xu, Karsten Durst, Oliver Gutfleisch, Stephan Barcikowski, Anna Rosa Ziefuß
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-7pmp2
 
Category: Chemical Education
,
Working Paper
, Title:

Implementation of High School Level Laboratory Experiments Demonstrating Nanoscale Porosity in Metal–Organic Frameworks

, Authors: Audrey Crom, Kate Holley, Jeremy Feldblyum
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-9tmfh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbon Dioxide Radical Anion by Photoinduced Equilibration between Formate Salts and [11C, 13C, 14C]CO2 : Application to Carbon Isotope Radiolabeling

, Authors: Augustin Malandain, Maxime Molins, Alexandre Hauwelle, Alex Talbot, Olivier Loreau, Timothée D'Anfray, Sébastien Goutal, Nicolas Tournier, Frédéric Taran, Fabien Caillé, Davide Audisio
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-7cf9d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Femtosecond laser-induced desorption of hydrogen molecules from Ru(0001): A systematic study based on machine-learned potentials

, Authors: Steven Lindner, Ivor Lončarić, Lovro Vrček, Maite Alducin, J. I. Juaristi, Peter Saalfrank
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-34g9n
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Formulation of a Target Plastic Model to estimate critical plastic burdens of toxicants.

, Authors: Deedar Nabi, Aaron J. Beck, Eric P. Achterberg
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-rpcn4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhancing Metabolite Coverage in MALDI-MSI using Laser Post-Ionisation (MALDI-2).

, Authors: Jayden Mckinnon, Heloisa Milioli, Carley Purcell, Christine Chaffer, Bishoy Wadie, Theodore Alexandrov, Todd Mitchell, Shane Ellis
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-sptss
 
Category: Catalysis
,
Working Paper
, Title:

Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal-Organic Framework MFU-4l

, Authors: Patrick Melix, Randall Q. Snurr
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-ghbpv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Optically enhanced solid-state 1H NMR spectroscopy

, Authors: Federico De Biasi, Michael Hope, Claudia Avalos, Ganesan Karthikeyan, Gilles Casano, Aditya Mishra, Saumya Badoni, Gabriele Stevanato, Dominik Kubicki, Jonas Milani, Jean-Philippe Ansermet, Aaron Rossini, Moreno Lelli, Olivier Ouari, Lyndon Emsley
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-gdmxs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Predicted role of Acetyl-CoA synthetase and HAT p300 in extracellular lactate mediated lactylation in the tumor: In vitro and in silico models

, Authors: Rushikesh Patel, Ajay Kumar, Kiran Bharat Lokhande, Mrudula Joshi, Kratika Khunteta, Jayanta K. pal, Prof. Nilesh Kumar Sharma
Version undefined posted 05 May 2023
Posted
May 05, 2023
10.26434/chemrxiv-2023-dp5kt-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Supramolecular Protection with a Recyclable Molecular Container: an Efficient Strategy for the One-pot Selective Functionalization of Polyfunctional Substrates

, Authors: Simon Lambert, Kristin Bartik, Ivan Jabin
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-x4rhj
 
Category: Energy
,
Working Paper
, Title:

Silicon-based Solid-State Batteries: Electrochemistry and Mechanics to Guide Design and Operation

, Authors: Pooja Vadhva, Adam Boyce, Anisha Patel, Paul Shearing, Gregory Offer, Alexander Rettie
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-zq6zb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

, Authors: Vyshnavi Vennelakanti, Michael Taylor, Aditya Nandy, Chenru Duan, Heather Kulik
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-kqbhs
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

An Iron(II) Complex with a Silacycle-Bridged Biaryl-Based Ligand

, Authors: Yuto Suga, Yusuke Sunada
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-d7jfc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free junChS-F12 Model Chemistry

, Authors: Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-pqtpd
 
Category: Catalysis
,
Working Paper
, Title:

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

, Authors: Bjarne Kreitz, Patrick Lott, Andrew J. Medford, Felix Studt, Olaf Deutschmann, C. Franklin Goldsmith
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-hnb4l
 
Category: Analytical Chemistry
,
Working Paper
, Title:

DFT studies of fluorescence probe for selective detection of Zn2+ in the presence of Ca2+, Mg2+, Cu2+, and Hg2+ ions

, Authors: Krishanthi Weerasinghe, Lichang Wang
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-pjg54-v2
 
Category: Materials Science
,
Working Paper
, Title:

Hydrogen sulfide-releasing nanocascade templated by glucose oxidase for diabetic infection treatment

, Authors: Yuxuan Ge, Fan Rong, Yujia Lu, Zixin Wang, Jinyu Liu, Junsheng Chen, Wei Li, Yin Wang
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-v9vsf
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Effect of Quantum Delocalization on Temperature Dependent Double Proton Transfer in Molecular Crystals of Terephthalic Acid

, Authors: Unmesh Mondal, Ivan Girotto, Ali Hassanali, Prasenjit Ghosh
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-b1nr2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ligand Accelerated Hydrogen Isotope Exchange: Switching C-H Activation from Functionalization Towards C-D Bond Formation

, Authors: Zhi-Jiang Jiang, Dawei Xu, Jiakai Lu, Jianfei Bai, Bencan Tang, Jia Chen, Zhanghua Gao
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-2dfrv-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Lewis Acid-Controlled Enantiodivergent Epoxidation

, Authors: Aliakbar Mohammadlou, Chetan Joshi, Brendyn Smith, Li Zheng, Virginia Canestraight, Saeedeh Torabikohlbouni, Maryamdokht Taimoory, Stephanie Corio, Babak Borhan, Richard Staples, Mathew Vetticatt, William Wulff
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-cdpqb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unexpected C–O Bond Cleavage by a Copper–Phosphido Compound

, Authors: Steven G. Dannenberg, Rory Waterman
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-w44vg
 
Category: Materials Science
,
Working Paper
, Title:

Metal-organic frameworks meet Uni-MOF: a transformer-based gas adsorption detector

, Authors: Jingqi Wang, Jiapeng Liu, Hongshuai Wang, Guolin Ke, Linfeng Zhang, Jianzhong Wu, Zhifeng Gao, Diannan Lu
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-v9jwh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Weakly Coordinating Organic Cations are Intrinsically Capable of Supporting CO2 Reduction Catalysis

, Authors: Sophia Weng, Wei Lun Toh, Yogesh Surendranath
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-cxzcz
 
Category: Catalysis
,
Working Paper
, Title:

Interfacing Whole Cell Biocatalysis with a Biocompatible Pictet-Spengler Reaction for One-Pot Syntheses of Tetrahydroisoquinolines and Tryptolines

, Authors: Campbell Andersen, Dylan W. Domaille
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-k4vl8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)

, Authors: Alaa M. Elgohary, Abdo A. Elfiky, Florbela Pereira, Mariam I. Gamal El-Din, Mohamed A. Tammam, Mohamed Sebak, Sherif I. Hamdallah, Emad Shehata, Amr El-Demerdash
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-6vmqd
 
Category: Materials Chemistry
,
Working Paper
, Title:

In-situ monitoring of the material composition in PBF-LB via optical emission spectroscopy

, Authors: Anna Rosa Ziefuss, Rene Streubel, Philipp Gabriel, Florian Eibl, Stephan Barcikowski
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-m977f
 
Category: Catalysis
,
Review
, Title:

Arenes and Heteroarenes C–H Functionalization Under Enabling Conditions: Electrochemistry, Photoelectrochemistry & Flow Technology

, Authors: Ayesha Murtaza, Zia ulhaq, Bahareh Shirinfar, Sadia Rani, Samina Aslam, Guilherme M. Martins, Nisar Ahmed
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-kmb19-v2
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogen-induced formation of surface acid sites on Pt/Al(PO3)3 enables remarkably efficient hydrogenolysis of C−O bonds in alcohols and ethers

, Authors: Kento Oshida, Kang Yuan, Yukari Yamazaki, Rio Tsukimura, Xiongjie Jin, Kyoko Nozaki
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-vjn0d
 
Category: Nanoscience
,
Working Paper
, Title:

Anisotropy-Driven Crystallization of Dimensionally Resolved Quasi-1D van der Waals Nanostructures

, Authors: Dmitri Cordova, Kenneth Chua, Rebecca Huynh, Toshihiro Aoki, Maxx Arguilla
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-mw9cf
 
Category: Materials Science
,
Working Paper
, Title:

Scanning transmission X-ray spectromicroscopy: a nanotool to probe hematite nanorods for solar water splitting

, Authors: Stefan Stanescu, Dana Stanescu, Adam Hitchcock
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-sgjbr-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

ML-SAFT: A machine learning framework for PCP-SAFT parameter prediction

, Authors: Kobi Felton, Lukas Rasßpe-Lange, Jan Rittig, Kai Leonhard, Alexander Mitsos, Julian Meyer-Kirschner, Carsten Knösche, Alexei Lapkin
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-j1z06
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Low-Temperature, Single-Source, Chemical Vapor Deposition of Molybdenum Nitride Thin Films

, Authors: Michael Land, Justin Lomax, Sean Barry
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-f5gck
 
Category: Physical Chemistry
,
Working Paper
, Title:

Coherent Dynamic Nuclear Polarization using Chirped Pulses

, Authors: Yifan Quan, Manoj V. H. Subramanya, Yifu Ouyang, Michael Mardini, Thierry Dubroca, Stephen Hill, Robert G. Griffin
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-c8gpf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Template Synthesis to Solve the Unreachable Ortho C-H Func-tionalization Reaction of Iodobenzene

, Authors: Bo-Sheng Zhang, Wan-Yuan Jia, Yi-Ming Wang, Svenja Warratz, Ze-Qiang Zhang, Xue-Ya Gou, Yong-Min Liang, Xi-Cun Wang, Zheng-Jun Quan, Lutz Ackermann
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-wgwn7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photochromism and Photomagnetism in 1,4-bis(4,5-diphenyl-imidazolyl)benzene Chromophores: Water Assisted π-stacks for the Generation of Stable Free Radicals in Solid State

, Authors: Subhajit Saha, Sudipta Khamurai, Rajib Moi, Anakuthil Anoop, Vladimir Chernyshev, Debamalya Banerjee, Kumar Biradha
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-8gd8z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dynamic mechanostereochemical switching of a co-conformationally flexible [2]catenane controlled by specific ionic guests

, Authors: Yueliang Yao, Yuen Cheong Tse, Samuel Kin-Man Lai, Yixiang Shi, Kam-Hung Low, Ho Yu Au-Yeung
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-jm9nw
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Benzimidazoles and Imidazo[1,2-a]pyridines : Biological Activities, Method of Synthesis and Perspectives on Combination of Deuce Pharmacophore

, Authors: Souleymane Coulibaly, Ablo Evrard, Amit Kumar, Drissa Sissouma
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-trm05-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

C-H, Si-H and C-F abstraction with an extremely electron poor I(III) reagent

, Authors: Jason Dutton, Tania _, Marcus Sceney, Lachlan Barwise, Keith White
Version undefined posted 08 May 2023
Posted
May 08, 2023
10.26434/chemrxiv-2023-g93l7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

, Authors: Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-dd1hc-v2
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis and characterisation of metal-organic framework-inorganic glass hybrid blends

, Authors: Ashleigh Chester, Celia Castillo-Blas, Roman Sajzew, Bruno Rodrigues, Ruben Mas Balleste, Alicia Moya, Jessica Snelson, Sean Collins, Adam Sapnik, Georgina Robertson, Daniel Irving, Lothar Wondraczek, David Keen, Thomas Bennett
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-hs774
 
Category: Materials Chemistry
,
Review
, Title:

Design rules for obtaining narrow luminescence from semiconductors made in solution

, Authors: Hao Nguyen, Grant Dixon, Florence Dou, Shaun Gallagher, Stephen Gibbs, Dylan Ladd, Emanuele Marino, Justin Ondry, James Shanahan, Eugenia Vasileiadou, Stephen Barlow, Daniel Gamelin, David Ginger, David Jonas, Mercouri Kanatzidis, Seth Marder, Daniel Morton, Christopher Murray, Jonathan Owen, Dmitri Talapin, Michael Toney, Brandi Cossairt
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-r3f3x-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Flexible Theory for Catalysis: Learning Alkaline Oxygen Reduction on Complex Solid Solutions within the Ag-Pd-Pt-Ru Composition Space

, Authors: Christian M. Clausen, Olga A. Krysiak, Lars Banko, Jack K. Pedersen, Wolfgang Schuhmann, Alfred Ludwig, Jan Rossmeisl
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-szl7b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A semi-automated hybrid HPLC-MS approach for in-depth characterization of intact non-covalent heterodimer glycoforms of gonadotropin biopharmaceuticals

, Authors: Fiammetta Di Marco, Gabriele Blümel, Constantin Blöchl, Manfred Wuhrer, Christian G. Huber
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-flm12
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rules governing metal coordination in clusters from Aβ-Zn(II) complexes from quantum mechanical calculations

, Authors: Julen Aduriz-Arrizabalaga, José M. Mercero, David De Sancho, Xabier López
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-2chk1
 
Category: Physical Chemistry
,
Review
, Title:

Opportunities and Challenges in Applying Solid-State NMR Spectroscopy in Organic Mechanochemistry

, Authors: Igor d'Anciães Almeida Silva, Ettore Bartalucci, Carsten Bolm, Thomas Wiegand
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-hmthq
 
Category: Materials Chemistry
,
Working Paper
, Title:

The role of ligand shell density in the diffusive behavior of nanoparticles in hydrogels

, Authors: Paige Moncure, Jill Millstone, Jennifer Laaser
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-8s33h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unravelling the Superiority of Nonbenzenoid Acepleiadylene as a Building Block for Organic Semiconducting Materials

, Authors: Lin Fu, Pengcai Liu, Rui Xue, Xiao-Yu Tang, Jiawen Cao, Ze-Fan Yao, Yuchao Liu, Shouke Yan, Xiao-Ye Wang
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-2vvgx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Calcite surfaces modified with carboxylic acids (C2 to C18): layer organization, wettability, and stability properties

, Authors: Natalia Wojas, Eric Tyrode, Robert Corkery, Marie Ernstsson, Viveca Wallqvist, Mikael Järn, Agne Swerin, Joachim Schoelkopf, Patrick A. C. Gane, Per Claesson
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-snjd9
 
Category: Catalysis
,
Working Paper
, Title:

First step of the oxygen reduction reaction on Au(111): A computational study of O2 adsorption at the electrified metal/water interface

, Authors: Alexandra M. Dudzinski, Elias Diesen, Hendrik H. Heenen, Vanessa Jane Bukas, Karsten Reuter
Version undefined posted 09 May 2023
Posted
May 09, 2023
10.26434/chemrxiv-2023-0jq0h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Band gap engineering in two-dimensional materials by functionalization: Methylation of graphene and graphene bilayers

, Authors: Elham Mazarei, Christopher Penschke, Peter Saalfrank
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-q8v5s-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhancement of Lipid Signals in Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry with Ammonium Fluoride as a Matrix Additive

, Authors: Joseph H. Holbrook, Emily R. Sekera, Arbil Lopez, Brian D. Fries, Fernando Tobias, Kubra Akkaya, Maria M. Mihaylova, Amanda B. Hummon
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-qw4q6-v2
 
Category: Materials Science
,
Working Paper
, Title:

ESAMP: Event-Sourced Architecture for Materials Provenance Management and Application to Accelerated Materials Discovery

, Authors: Michael Statt, Brian A. Rohr, Kris S. Brown, Dan Guevarra, Jens Strabo Hummelshøj, Linda Hung, abraham anapolsky, John Gregoire, Santosh Suram
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-z877v-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

, Authors: Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2022-332f2-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

, Authors: Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-6bdkz-v4
 
Category: Energy
,
Working Paper
, Title:

A Molecular-Level Mechanistic Framework for Interfacial Proton Coupled Electron Transfer Kinetics

, Authors: Noah Lewis, Ryan Bisbey, Karl Westendorff, Alexander Soudackov, Yogesh Surendranath
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-lc7d9-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Aggregation-Induced Emission Artificial Enzyme (AIEzyme) with DNase-Like Activity: Imaging and Matrix Cleavage for Combating Bacterial Biofilm

, Authors: Lei Han, Yucui Zhang, Baojian Huang, Xuhui Bian
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2022-2s6hm-v2
 
Category: Catalysis
,
Working Paper
, Title:

Elucidating the Steady-State OER Activity of (Ni1-xFex)OOH Binary Nanoparticles in As-prepared and Purified KOH Electrolyte Solutions

, Authors: Nicolas Schlegel, Baiyu Wang, Olivia Aalling-Frederiksen, Damin Zhang, Etienne Berner, Rebecca Pittkowski, Kirsten Marie Ørnsbjerg Jensen, Matthias Arenz
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-12cdx-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

How reproducible is the synthesis of Zr--porphyrin metal--organic frameworks? An interlaboratory study

, Authors: Hanna Boström, Sebastian Emmerling, Fabian Heck, Charlotte Koschnick, Andrew Jones, Matthew Cliffe, Rawan Al Natour, Mickaële Bonneau, Vincent Guillerm, Osama Shekhah, Mohamed Eddaoudi, Javier Lopez-Cabrelles, Shuhei Furukawa, Maria Romero-Angel, Carlos Marti-Gastaldo, Minliang Yan, Amanda Morris, Ignacio Romero-Muñiz, Ying Xiong, Ana Platero-Prats, Jocelyn Roth, Wendy Queen, Kalle Mertin, Danielle Schier, Neil Champness, Hamish Yeung, Bettina Lotsch
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-6bhsx
 
Category: Catalysis
,
Working Paper
, Title:

AgFe dual cocatalyst for selective conversion of CO2 using K2YTa5O15 photocatalyst

, Authors: Shoji Iguchi, Yuki Ikeda, Shimpei Naniwa, Tsunehiro Tanaka, Kentaro Teramura
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-lwvwn
 
Category: Organic Chemistry
,
Working Paper
, Title:

High-Yielding Synthesis of Cyclometallated Iridium Complexes with Hydrogen Bond-Rich Ligands

, Authors: Marta Tomás Piqueras, Holly Howe, Robert Williamson, Barry Blight
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-w4lmg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On the challenge of unambiguous identification of fentanyl analogs: exploring measurement diversity using standard reference mass spectral libraries

, Authors: Arun Moorthy, Edward Erisman, Anthony Kearsley, Yuxue Liang, Edward Sisco, William Wallace
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-b1zk4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct observation of the potential dependent protonation of 4-(Dimethylamino)pyridine on gold electrodes

, Authors: Xin Gong, Richard Kramer Campen, Yujin Tong
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-2pj07
 
Category: Catalysis
,
Working Paper
, Title:

Photo-Induced CO Desorption Dominates over Oxidation on Different O+CO Covered Ru(0001) Surfaces

, Authors: Auguste TETENOIRE, Iñaki Juaristi, Maite Alducin
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-tqdfj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Fluorescence EEM spectra acquisition using super-cycle Hadamard-Transform Multiplexing

, Authors: Travis Ferguson, Hans-Peter Loock
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-qtzzd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

, Authors: Yavuz Ekincioğlu, Abdullah KEPCEOĞLU
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-n6xsl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Targeting RdRp of SARS-CoV-2 with de novo molecule generation

, Authors: Amal Vijay, Venkata Sai Sreyas Adury, Arnab Mukherjee
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-xjth6
 
Category: Energy
,
Working Paper
, Title:

Combining multi-modal non-destructive techniques to investigate ageing and orientation effects in automotive Li-ion pouch cells

, Authors: Arthur Fordham, Zoran Milojevic, Emily Giles, Wenjia Du, Rhodri E. Owen, Stefan Michalik, Philip Chater, Prodip Das, Pierrot S. Attidekou, Simon M. Lambert, Phoebe K. Allan, Peter R. Slater, Paul A. Anderson, Rhodri Jervis, Paul R. Shearing, Dan J. L. Brett
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-cghv4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens

, Authors: Andreas Luttens, Israel Cabeza de Vaca, Leonard Sparring, Ulf Norinder, Jens Carlsson
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-w3x36
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamic three-dimensional structures of a metal–organic framework captured with femtosecond serial crystallography

, Authors: Jaedong Kang, Yunbeom Lee, Seonggon Lee, Hosung Ki, Jungmin Kim, Jain Gu, Yongjun Cha, Jun Heo, Kyung Won Lee, Seong Ok Kim, Jaehyun Park, Sang-Youn Park, Sangsoo Kim, Rory Ma, Intae Eom, Minseok Kim, Jeongho Kim, Jae Hyuk Lee, Hyotcherl Ihee
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-f88g9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The designed synthesis, recognition, and possible applications of Zn(III) complex

, Authors: Dibyendu Sathapat, Mainak Das, Manik Das, Uttam Kumar Das, Soumik Laha, Partha Pratim Roy, Bidhan Chandra Samanta, Amrita Pathak, Arijit Bag, Tithi Maity
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-qvv8n
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Biomass to energy: A machine learning model for optimum gasification pathways

, Authors: María Victoria Gil, Kevin Maik Jablonka, Susana García, Covadonga Pevida, Berend Smit
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-xl3vr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Do Nanodisc Assembly Conditions Affect Natural Lipid Uptake?

, Authors: Melanie Odenkirk, Guozhi Zhang, Michael Marty
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-vd2d2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Integration of noble metal nanocrystals in a hollow metal organic framework shell

, Authors: Wei Zhang, Nicola Pinna
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-415s5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multi-parametric orthogonal characterization of extracellular vesicles by liquid chromatography combined with in-line light scattering and fluorescence detection

, Authors: Karl Normak, Marcell Papp, Michael Ullmann, Carolina Paganini, Mauro Manno, Antonella Bongiovanni, Paolo Bergese, Paolo Arosio
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-mq843
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GiFE: A Molecular-Size Agnostic and Understandable Gibbs Free Energy Function

, Authors: Jessica Freeze, Victor Batista
Version undefined posted 10 May 2023
Posted
May 10, 2023
10.26434/chemrxiv-2023-rcbx6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drugit: Crowd-sourcing molecular design of non-peptidic VHL binders

, Authors: Thomas Scott, Christian Alan Paul Smethurst, Yvonne Westermaier, Moriz Mayer, Peter Greb, Roland Kousek, Tobias Biberger, Gerd Bader, Zuzana Jandova, Philipp S. Schmalhorst, Julian E. Fuchs, Aniket Magarkar, Christoph Hoenke, Thomas Gerstberger, Steven A. Combs, Richard Pape, Saksham Phul, Sandeepkumar Kothiwale, Andreas Bergner, Alex G. Waterson, Foldit Players, Harald Weinstabl, Darryl B. McConnell, Jark Böttcher, Jens Meiler, Rocco Moretti
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-lczzd
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Mechanistic Basis for the Oxoammonium Salt Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations: Oxoammonium Cation Acts as a Masked Carbocation, and the Previously Believed Addition Mechanism is Ruled Out

, Authors: Yumiao Ma
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2022-28rkk-v2
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic stereocontrolled head-to-tail cyclizations as a tool for streamlined hybrid synthesis of terpenes

, Authors: Andreas Schneider, Thomas B. Lystbaek, Daniel Markthaler, Niels Hansen, Bernhard Hauer
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-g5q84
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Revising the formation of β-hematin crystals from hemin in aqueous-acetate medium containing chloroquine: modeling the kinetics of crystallization and characterizing their physico-chemical properties

, Authors: Herrera Leidy J., Parra Cristian A., Coronado Daniel, Valentina Perez, Julian A Zapata, Adriana L. Pabón, Olga Lopez-Acevedo, Karen E. García, César A. Barrero
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-mvx5c
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes

, Authors: Kaitlyn Otte, Julie Niklas, Chad Studvick, Andrew Boggiano, John Bacsa, Ivan Popov, Henry La Pierre
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-hc0g0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iridium-Catalyzed Enantioselective Formal α-Allylic Alkylation of Acrylonitrile

, Authors: Pankaj Roy, Santanu Mukherjee
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-807bh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Nickel-Catalyzed Reductive Decarboxylative C(sp3)-C(sp2) Cross-Coupling of Malonic Acid Derivatives

, Authors: Jia-Bao Wang, Shuai-Shuai Fang, Yu Shen, Xiao-Ting Liu, Ming-Hong Li, Ming Shang
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-j0qh7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu(III) Trifluoromethyl Complexes with 1,3-Diketonate Ligands and Their Versatile Reactivity in C-H Trifluoromethylation

, Authors: Vladimir Motornov, Blanka Klepetarova, Petr Beier
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-mlqb2
 
Category: Catalysis
,
Review
, Title:

Thiourea catalysts for synthesis of Active Pharmaceutical Ingredients

, Authors: Sharada Prasanna Swain, Kankanala Naveen Kumar, V. Ravichandiran
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-95cv3
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic σ-Bond Annulation with Ambiphilic Organohalides Enabled by β-X Elimination

, Authors: Hui-Qi Ni, Jing-Cheng Dai, Shouliang Yang, Richard Loach, Matthew Chuba, Indrawan McAlpine, Keary Engle
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-qv5bh
 
Category: Polymer Science
,
Working Paper
, Title:

Reversible Networks made of Star Polymers: Mean Field Treatment with Consideration of Finite Loops

, Authors: Kiran Suresh Kumar, Michael Lang
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-s9shf-v2
 
Category: Materials Science
,
Working Paper
, Title:

Double glass transitions in single-component homogeneous liquids due to intramolecular vitrification

, Authors: Ben Russell, Mario González-Jiménez, Nikita Tukachev, Laure-Anne Hayes, Tajrian Chowdhury, Uroš Javornik, Gregor Mali, Manlio Tassieri, Joy Farnaby, Hans Senn, Klaas Wynne
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2022-zrbgt-v3
 
Category: Catalysis
,
Working Paper
, Title:

A general photocatalytic strategy for nucleophilic amination of primary and secondary benzylic C–H bonds

, Authors: Madeline Ruos, R. Garrison Kinney, Oliver Ring, Abigail Doyle
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-5m85h
 
Category: Catalysis
,
Working Paper
, Title:

Nature-inspired Depolymerization of Soda Lignin by Light-induced Free Radical Promoted Cleavage Using Organic Photocatalyst

, Authors: Kerem Kaya, Armagan Atsay, Hande Gunduz, Adam Slabon, Yusuf Yagci
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-lrw82
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum Dynamics of Oblique Vibrational States in the Hénon-Heiles System

, Authors: Jose Zuniga, Adolfo Bastida, Alberto Requena
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-5jw30
 
Category: Organic Chemistry
,
Working Paper
, Title:

Systematic Structural Tuning Yields Hydrazonyl Sultones for Faster Bioorthogonal Protein Modification

, Authors: Ming Fang, Gangam Srikanth Kumar, Qing Lin
Version undefined posted 11 May 2023
Posted
May 11, 2023
10.26434/chemrxiv-2023-25jt9
 
Category: Catalysis
,
Working Paper
, Title:

In-situ Studies of Copper-based CO2 Reduction Electrocatalysts by Scanning Transmission Soft X-ray Microscopy

, Authors: Chunyang Zhang, Haytham Eraky, Shunquan Tan, Adam Hitchcock, Drew Higgins
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-g2rj1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Beyond Metal-Arenes: Monocarbonyl Ruthenium(II) Catalysts for Transfer Hydrogenation Reactions in Cancer Cells

, Authors: Denise Lovison, Tobias Berghausen, Sophie Thomas, Jonathan Robson, Markus Drees, Christian Jandl, Patrick Mollik, Dominik Halter, Walter Baratta, Angela Casini
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-c30cg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In-Silico Approach for Identification of The Most Potent JAK Inhibitors as a Possible Treatment for Myelofibrosis

, Authors: Natasya Irene Santoso, Stephanie Grace Mᴀʀɪɴɢᴋᴀ, Kelly Nadya, Celine Yeo, Ellen Budiono, Aurelia Catherine, Danita Sherry Kristi, arli aditya parikesit
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-lqlr2
 
Category: Catalysis
,
Working Paper
, Title:

Regioselective C−F Bond Transformations of Silyl Difluoroenolates

, Authors: Ryohei Doi, Koki Kajiwara, Taiki Negoro, Kenta Koh, Sensuke Ogoshi
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-tszsc
 
Category: Materials Science
,
Working Paper
, Title:

Super-stretchable and negative-Poisson-ratio meta-aerogels

, Authors: Xiaoyu Zhang, Qi Sun, Xing Liang, Puzhong Gu, Zhenyu Hu, Xiao Yang, Muxiang Liu, Jia Huang, Guoqing Zu
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-wck4d
 
Category: Physical Chemistry
,
Working Paper
, Title:

The role of lipid composition in the antimicrobial peptide double cooperative effect

, Authors: Yuge Hou, Kaori Sugihara
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-rl4d9-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interfacial behavior and partitioning of partially neutralized naphthenic acids: experiments versus HLD-NAC predictions.

, Authors: Rafael Perez, Sujit Bhattacharya, Edgar Acosta
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-8k7pf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Uncoordinated β-Diketiminate Anions: Structural Insights from Caesium Complexes

, Authors: Hellen Videa, Antonio J. Martinez-Martinez
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-pb6m1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Zipper-like linker self-assembly to obtain low interfacial tensions with partially neutralized naphthenic acids.

, Authors: Rafael Perez, Edgar Acosta
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-3j7dv
 
Category: Energy
,
Working Paper
, Title:

Monolithic two-terminal tandem solar cells using Sb2S3 and solution-processed PbS quantum dots achieving an open-circuit potential beyond 1.1 V

, Authors: Selina Kern, Gyusang Yi, Pascal Büttner, Florian Scheler, Minh-Hoa Tran, Sofia Korenko, Katharina E. Dehm, Ivan Kundrata, Steve Albrecht, Julien Bachmann, Ryan W. Crisp
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-f4k03
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Contilistat, a new polyfunctionalized histone deacetylase inhibitor, showing potential capacity to inhibit cholinesterase/monoamine oxidase enzymes, and modulate histamine 3, sigma 1, 5-HT6 and dopamine 3 receptors for the treatment of cancer and neurodegenerative diseases

, Authors: José Marco-Contelles, Daniel Diez-Iriepa, Mireia Toledano-Pinedo, Alicia Porro, Pedro Almendros, M. Mercedes Rodríguez-Fernández,, Abdelouahid Samadi, Isabel Iriepa, Francisco López-Muñoz, Aizpea Artetxe-Zurutuza, Ander Matheu
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-rk8bf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

AutoDock-SS: AutoDock for Multiconformational Ligand-based Virtual Screening

, Authors: Boyang Ni, Haoying Wang, Huda Khalaf, Vincent Blay-Roger, Douglas R Houston
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-xq4v4
 
Category: Catalysis
,
Working Paper
, Title:

Electrolytic cement clinker production sustained through orthogonalization of ion vectors

, Authors: Zishuai Zhang, Benjamin Mowbray, Colin Parkyn, Yongwook Kim, Curtis Berlinguette
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-0zcw9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogs

, Authors: Patrick Purder, Christian Meyners, Wisely Sugiarto, Jürgen Kolos, Frank Löhr, Jakob Gebel, Thomas Nehls, Volker Dötsch, Frederik Lermyte, Felix Hausch
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-h25dz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks

, Authors: Seung-Jae Shin, Aron Walsh, Jamie W. Gittins, Matthias J. Golomb, Alexander C. Forse
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-p0wvm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

RNA-protein complexes and force field polarizability

, Authors: Hanna Baltrukevich, Piia Bartos
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2022-hvnx1-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Integrated Optics Polarized Light and Evanescent Wave Surface-Enhanced Raman Scattering to detect ligand Interactions at nanoparticle surfaces

, Authors: Xining Chen, Mark Andrews
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-zn6rm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A novel “activation switch” motif common to all aminergic receptors

, Authors: Kuo Hao Lee, Jamie Manning, Jonathan Javitch, Lei Shi
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-6tgkh
 
Category: Energy
,
Working Paper
, Title:

Creation of Polymer Datasets with Targeted Backbones for Screening of Gas Permeability and Selectivity

, Authors: Surya Prakash Tiwari, Wei Shi, Samir Budhathoki, James Baker, David Hopkinson, Janice Steckel
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-qs4jw
 
Category: Energy
,
Working Paper
, Title:

Exploring Bipolar Membranes for Electrochemical Carbon Capture

, Authors: Justin C. Bui, Éowyn Lucas, Eric W. Lees, Andrew K. Liu, Harry A. Atwater, Chengxiang Xiang, Alexis T. Bell, Adam Z. Weber
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-3bv4p
 
Category: Catalysis
,
Working Paper
, Title:

Direct Mechanocatalysis without Milling Media – From Mixer Mills to Resonant Accoustic Mixers

, Authors: Maximilian Wohlgemuth, Sarah Schmidt, Maike Mayer, Wilm Pickhardt, Sven Graetz, Lars Borchardt
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-rrj7x
 
Category: Catalysis
,
Working Paper
, Title:

Polymeric architecture as a tool for controlling the reactivity of palladium (II) loaded nanoreactors

, Authors: Shreyas Wagle, Parul Rathee, Krishna Vippala, Shahar Tevet, Alexander Gordin, Roman Dobrovetsky, Roey Amir
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-t4zgg
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Quantitative Assays for Catalytic Photo-Oxygenation of Alzheimer Disease-Related Tau Proteins

, Authors: Hiroki Umeda, Taka Sawazaki, Masahiro Furuta, Takanobu Suzuki, Shigehiro Kawashima, Harunobu Mitsunuma, Yukiko Hori, Taisuke Tomita, Youhei Sohma, Motomu Kanai
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-6crbr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral Selective Self-Replicators

, Authors: Shuo Yang, Yannick Geiger, Marc Geerts, Marcel J. Eleveld, Armin Kiani, Sijbren Otto
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2023-cxsb8
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Small Molecular Systems

, Authors: Jun Li, Yang Liu
Version undefined posted 12 May 2023
Posted
May 12, 2023
10.26434/chemrxiv-2022-1jpvc-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

, Authors: Marvin Alberts, Teodoro Laino, Alain C. Vaucher
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-5v27f
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Eco-friendly fabrication of boron nitride aerogels for multifunctional applications

, Authors: Samuel Wang
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-g32v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the Electronic Structure of Y2Ti2O5S2 for Green Hydrogen Production: A Hybrid-DFT and GW Study

, Authors: Katarina Brlec, Christopher N. Savory, David O. Scanlon
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-sp7ls
 
Category: Catalysis
,
Working Paper
, Title:

Ligand-Controlled Diastereodivergency in Propargylic Alkylation of Vinylogous Aza-enamine: Construction of 1,3-Stereocenters

, Authors: Suman Ghosh, Santanu Mukherjee
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-4rv28
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural Evolution of Water-in-Propylene Carbonate Mixtures Revealed by Experimental Raman Spectroscopy and Molecular Dynamics

, Authors: Jessica B. Clark, Tai Bowling-Charles, Shamma Jabeen Proma, Biswajit Biswas, David T. Limmer, Heather C. Allen
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-0r1zw
 
Category: Energy
,
Working Paper
, Title:

Towards multi-scale measurement-informed methane inventories: reconciling bottom-up site-level inventories with top-down measurements using continuous monitoring systems

, Authors: William Daniels, Jiayang (Lyra) Wang, Arvind Ravikumar, Matthew Harrison, Selina Roman-White, Fiji George, Dorit Hammerling
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-jp5nt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Realistic phase diagram of water from "first principles" data-driven quantum simulations

, Authors: Sigbjørn L. Bore, Francesco Paesani
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-kmmmz-v2
 
Category: Energy
,
Working Paper
, Title:

Long Range Electron Transport Rates Depend on Wire Dimensions in Cytochrome Nanowires

, Authors: Martin Kulke, Dayna Olson, Jingcheng Huang, David Kramer, Josh Vermaas
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-4ndh3-v2
 
Category: Catalysis
,
Working Paper
, Title:

Kinetics-Constrained Neural Ordinary Differential Equations: Artificial Neural Network Models tailored for Small Data to boost Kinetic Model Development

, Authors: Aleksandr Fedorov, Anna Perechodjuk, David Linke
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-x39xt
 
Category: Energy
,
Working Paper
, Title:

High Entropy Electrolytes for Practical Lithium Metal Batteries

, Authors: Sang Cheol Kim, Jingyang Wang, Rong Xu, Pu Zhang, Yuelang Chen, Zhuojun Huang, Yufei Yang, Zhiao Yu, Solomon Oyakhire, Wenbo Zhang, Louisa Greenburg, Mun Sek Kim, David Boyle, Philaphon Sayavong, Yusheng Ye, Jian Qin, Zhenan Bao, Yi Cui
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2022-j40p4-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accuracy Assessment for Equilibrium Dissociation Constant Using a Single Binding Isotherm

, Authors: Tong Ye Wang, Jean-Luc Rukundo, Svetlana Krylova, Sergey Krylov
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-zb599-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design of antimicrobial peptides containing non-proteinogenic amino acids using multi-objective Bayesian optimisation

, Authors: Yuki Murakami, Shoichi Ishida, Yosuke Demizu, Kei Terayama
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-cbrjc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Inner-Bond Cleavage in Nanographenes: A Constructive Destruction Strategy for Facile Access to Molecules with Multiple Figure-Eight Structures

, Authors: Yuki Sakamoto, Junichiro Hirano, Emiko Nishimoto, Daisuke Owase, Ren Takayanagi, Keita Tajima, Takuya Omine, Fumitaka Ishiwari, Akinori Saeki, Jinseok Kim, Juwon Oh, Dongho Kim, Tomoyuki Ikai, Eiji Yashima, Hiroshi Shinokubo, Norihito Fukui
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-f1djk-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

N-terminal cysteine as minimalistic handle for dual, site-selective bioconjugation: application to an anti-HER2 affibody reveals synergy of two conjugated drugs

, Authors: Ana Novak, Florian Kersaudy, Sylvie Berger, Séverine Morisset-Lopez, François Lefoulon, Carlo Pifferi, Vincent Aucagne
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-n578f-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Coordination and Activation of N2 at Low-Valent Magnesium using a Cooperative Heterobimetallic Approach: Synthesis and Reactivity of a Masked Dimagnesium Diradical

, Authors: Rahul Mondal, Matthew J Evans, Thayalan Rajeshkumar, Laurent Maron, Cameron Jones
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-6gl3t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

iupacGPT: IUPAC-based large-scale molecular pre-trained model for property prediction and molecule generation

, Authors: jiashun mao, jianmin wang, Kwang-Hwi Cho, Kyoung Tai No
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-5kjvh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents

, Authors: Itamar Borges Jr., Roberta Guimarães, Gabriel Monteiro-de-Castro, Nathalia Rosa, Reed Niemann, Hans Lischka, Adelia Aquino
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-1lx2v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Constructing All-Carbon Quaternary Centers from Ketones via Titanacyclobutanes: Rapid Access to Azaspiro[3.n]alkanes

, Authors: Tyler Weinhold, James Law, James Frederich
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-dzxhc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Synthesis of Unnatural α-Amino Acids through Photoredox-Mediated C–O Bond Activation of Aliphatic Alcohols

, Authors: Gregory R. Alvey, Elena V. Stepanova, Andrey Shatskiy, Josefin Lantz, Rachel Willemsen, Alix Munoz, Peter Dinér, Markus D. Kärkäs
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-dnbpx
 
Category: Catalysis
,
Working Paper
, Title:

Non-isothermal Chemical Vapor Deposition for Increasing Carbon Nanotube Yield

, Authors: Rahul Rao, Jennifer Carpena-Nunez, Benji Maruyama
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-fzv07
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thiele’s Fluorocarbons: Stable Diradicaloids with Efficient Vis-NIR Fluorescence from a Zwitterionic Excited State

, Authors: Cheng-Hao Liu, Zhechang He, Cory Ruchlin, Yuxuan Che, Kyle Somers, Dmytro Perepichka
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-q1xbv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations

, Authors: Haruna Luz Barazorda Ccahuana, Luis Daniel Goyzueta Mamani, Eymi Gladys Cárcamo Rodriguez, Angela Emperatriz Centeno Lopez, Margot Inés Paco Chipana, Miguel Angel Chávez Fumagalli
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-wdd12
 
Category: Materials Chemistry
,
Working Paper
, Title:

Switching Singlet Exciton to Triplet for Efficient Pure Organic Room-Temperature Phosphorescence by Rational Molecular Design

, Authors: Liangwei Ma, Yiwei Liu, He Tian, Xiang Ma
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-hj11h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulating Excited-State Complex Ensembles: Fluorescence and Solvatochromism in Amine-Arene Exciplexes

, Authors: Abhilash Patra, Anna Krylov, Shaama Mallikarjun Sharada
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-m6t16
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Assay for Aryl Radicals Using BHAS Coupling

, Authors: John Murphy, Kenneth Clark, Seb Tyerman, Laura Evans, Craig Robertson
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-j6smb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Ring of Rotaxanes: Studies of a Large Paramagnetic Assembly in Solution

, Authors: Richard Winpenny, Tom Bennett, Selina Nawaz, Deepak Asthana, Selena Lockyer, George Whitehead, Inigo Vitorica-Yrezabal, Grigore Timco, Neil Burton, Eric McInnes
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-h8jrr
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Hierarchy of Ligands Controls Formation of Aryl Radicals in Pd-Catalyzed Ground State Reactions

, Authors: Kenneth Clark, Laura Evans, John Murphy
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-ks227
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibrational Spectra of Liquid Interfaces with A 100 kHz Sub-1 cm-1 High Resolution Broadband Sum Frequency Generation Vibrational Spectrometer (HR-BB-SFG-VS)

, Authors: Jingming Cao, An-An Liu, Shuyi Yang, Xing-xing Peng, Hongfei Wang
Version undefined posted 15 May 2023
Posted
May 15, 2023
10.26434/chemrxiv-2023-t2hhx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Nitrile-Tagged Raman Sensor for the Ratiometric Detection of Thiols in Live Cells

, Authors: Hiroyuki Yamakoshi, Daiki Shibata, Kazuki Bando, Shinji Kajimoto, Aki Kohyama, Syusuke Egoshi, Kosuke Dodo, Yoshiharu Iwabuchi, Mikiko Sodeoka, Katsumasa Fujita, Takakazu Nakabayashi
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-0lkm0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of Imidazolium-Based Parameters for AMOEBA–IL

, Authors: JOSE ENRIQUE VAZQUEZ CERVANTES, G. Andres Cisneros
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2022-fbggw-v2
 
Category: Nanoscience
,
Working Paper
, Title:

A machine learning approach to predict cellular uptake of pBAE polyplexes

, Authors: Aparna Loecher, Michael Bruyns-Haylett, Pedro Ballester, Salvador Borrós, Nuria Oliva
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-51xbf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stepwise Activated Coupling Reaction and Its Potentional Application in Targeting Bio-probes Preparation

, Authors: Zhiming Wang, Yin Li, Dong He, Qing Wan, Ben Zhong Tang
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-31fnx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Synthesis of Chiral Amides by Phosphoric Acid-Catalyzed Asymmetric Wolff Rearrangement

, Authors: Jia-Bin Pan, Zhi-Chun Yang, Xuan-Ge Zhang, Mao-Lin Li, Qi-Lin Zhou
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-g4zwj
 
Category: Catalysis
,
Working Paper
, Title:

Peptidomimetic Catalysts as Chemical Probes of Weak Intermolecular Forces: An Insight into The N-H…Cl-C H-Bonding Interaction

, Authors: Chihiro Iio, Takuma Nishizawa, Takuya Chiba, Junko Fujimoto, Yuki Kodama, Kohei Sato, Nobuyuki Mase, Tetsuo NARUMI
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-zp00r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bottom-up design of peptide nanoshapes in water using oligomers of N-methyl-L/D-alanine

, Authors: Jumpei Morimoto, Yota Shiratori, Marin Yokomine, Takumi Ueda, Takayuki Nakamuro, Kiyofumi Takaba, Saori Maki-Yonekura, Koji Umezawa, Koichiro Miyanishi, Yasuhiro Fukuda, Takumu Watanabe, Wataru Mizukami, Koh Takeuchi, Koji Yonekura, Eiichi Nakamura, Shinsuke Sando
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-c4mw6
 
Category: Polymer Science
,
Working Paper
, Title:

Lamellar ionenes with highly dissociative, anionic channels provide low barriers for cation transport

, Authors: Michael Stolberg, Benjamin Paren, Pablo Leon, Christopher Brown, Gavin Winter, Kiarash Gordiz, Alberto Concellón, Rafael Gómez-Bombarelli, Yang Shao-Horn, Jeremiah Johnson
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-fwgql
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nitrilium Ion Trapping as a Strategy to Access Structurally Diverse Heterobiaryl-containing Peptide Macrocycles

, Authors: Andrei Yudin, Matthew Diamandas, Nicholas Heller
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-frwx6
 
Category: Nanoscience
,
Working Paper
, Title:

Femtosecond Laser-Ablative Aqueous Synthesis of Multi-Drug Antiviral Nanoparticles

, Authors: Rebecca Schmitt, Bruce Davidson, Dihua He, Julia Bulmahn, Suryaprakash Sambhara, Paul Knight, Paras Prasad
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-hrl00
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph transformer neural network for chemical reactivity prediction

, Authors: David F. Nippa, Kenneth Atz, Alex T. Müller, Jens Wolfard, Clemens Isert, Martin Binder, Oliver Scheidegger, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-8hdmv
 
Category: Catalysis
,
Working Paper
, Title:

A Non-Rate-Determining Redox Process Dictates the Oxygen Evolution Tafel Slope of MnO2

, Authors: Koichi Yatsuzuka, Kiyohiro Adachi, Daisuke Hashizume, Ryuhei Nakamura, Hideshi Ooka
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-lkdf3
 
Category: Catalysis
,
Working Paper
, Title:

Exploration of Ethanol-to-Butadiene Catalysts by High-Throughput Experimentation and Machine Learning

, Authors: Tejkiran Pindi Jayakumar, Sumanaspurthi Puvvadi Suresh Babu, Thanh Nhat Nguyen, Son Dinh Le, Toshiaki Taniike
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-0lhl8
 
Category: Organic Chemistry
,
Working Paper
, Title:

BHAS Coupling of Aryl Halides to Arenes Facilitated by Nickel Complexes

, Authors: Seb Tyerman, Craig Robertson, John Murphy
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-z112p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Baeyer–Villiger oxidation of 3-substituted cyclobu-tanones promoted by flavinium-cinchona alkaloid ion-pair catalyst

, Authors: Junya Fujimoto, Eika Surga, Kana Yamamoto
Version undefined posted 16 May 2023
Posted
May 16, 2023
10.26434/chemrxiv-2023-v9l5v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Characterizing Uncertainty in Machine Learning for Chemistry

, Authors: Esther Heid, Charles J. McGill, Florence H. Vermeire, William H. Green
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-00vcg-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The 228 valence electron rule for onion-like inorganic fullerenes X1@Y12@Z20 of Ih and Th symmetry

, Authors: A.B.C. Patzer, Christian Chang, Hans Bauer, Detlev Sülzle
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-btbqz-v2
 
Category: Materials Science
,
Working Paper
, Title:

NP-SAM: Implementing the Segment Anything Model for Easy Nanoparticle Segmentation in Electron Microscopy Images

, Authors: Rasmus Larsen, Torben L. Villadsen, Jette K. Mathiesen, Kirsten M. Ø. Jensen, Espen D. Boejesen
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-k73qz-v2
 
Category: Materials Science
,
Working Paper
, Title:

Interpretable Data-Driven Modeling Reveals Complexity of Battery Aging

, Authors: Bruis van Vlijmen, Vivek Lam, Patrick A. Asinger, Xiao Cui, Devi Ganapathi, Shijing Sun, Patrick K. Herring, Chirranjeevi Balaji Gopal, Natalie Geise, Haitao D. Deng, Henry L. Thaman, Stephen Dongmin Kang, Amalie Trewartha, Abraham Anapolsky, Brian D. Storey, William E. Gent, Richard D. Braatz, William C. Chueh
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-zdl2n-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic CO2 Reduction Using an Atomically Precise, Cu-Coordinated, Crystalline Carbon Nitride

, Authors: Magnus Pauly, Mawuli Deegbey, Landon Keller, Scott McGuigan, Golnaz Dianat, Jian Cheng Wong, Corban G.F. Murphey, Bo Shang, Hailiang Wang, James Cahoon, Renato Sampaio, Yosuke Kanai, Gregory Parsons, Elena Jakubikova, Paul Maggard
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-117xm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular auxetic polymer of intrinsic microporosity via conformational switching of a cavitand crosslinker

, Authors: Francesca Portone, Mattia Amorini, Matteo Montanari, Roberta Pinalli, Alessandro Pedrini, Roberto Verucchi, Roberto Brighenti, Enrico Dalcanale
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-xjt55
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-Dimensional Neural Network Potentials for Accurate Prediction of Equation of State: A Case Study of Methane

, Authors: Mostafa Abedi, Jörg Behler, C. Franklin Goldsmith
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-rskz3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Frustrated Ion Pair-Enabled Cross-Electrophile Coupling of Unactivated Alkyl Electrophiles

, Authors: Sven Roediger, Philip Boehm, Bill Morandi
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-q2gdd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

IsoMatchMS: Open-Source Software for Automated Annotation and Visualization of High Resolution MALDI-MS Spectra

, Authors: David Degnan, Kevin Zemaitis, Logan Lewis, Lee Ann McCue, Lisa Bramer, James Fulcher, Dušan Veličković, Ljiljana Paša-Tolić, Mowei Zhou
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-tv0c3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

PLAT Domain Protein 1 (PLAT1/PLAFP) Binds to the Arabidopsis thaliana Plasma Membrane and Inserts a Lipid

, Authors: Martin Kulke, Evan Kurtz, Duncan Boren, Dayna Olson, Amanda Koenig, Susanne Hoffmann-Benning, Josh Vermaas
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-8z8d7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iron-catalyzed hydrobenzylation: stereoselective synthesis of (–)-eugenial C

, Authors: Simona Kotesova, Xu-cheng Gan, Alberto Castanedo, Samantha Green, Ryan Shenvi
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-z7tw7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Self-Calibrated Ion-Selective Electrodes

, Authors: Xuewei Wang, Renjie Wang, Nafesa Adil
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-m72hv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvation enthalpy determination for aqueous-phase reaction adsorbates from first principles ab initio molecular dynamics

, Authors: Hee-Joon Chun, Ankita Morankar, Zhenhua Zeng, Jeffrey Greeley
Version undefined posted 17 May 2023
Posted
May 17, 2023
10.26434/chemrxiv-2023-mxdcf
 
Category: Materials Science
,
Review
, Title:

A Holistic Perspective on Living Aggregate

, Authors: Wei He, Ryan Tsz Kin Kwok, Zijie Qiu, Zheng Zhao, Ben Zhong Tang
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-7xk28
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Simple and Flexible Infusion Platform for Automated Native Mass Spectrometry Analysis

, Authors: Stephanie Thibert, Carter Bracken, Daniel Orton, Bryson Gibbons, Mowei Zhou
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-f29mr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dual nano-friction force microscopy/fluorescence microscopy imaging reveals the enhanced force sensitivity of polydiacetylene by pH and NaCl

, Authors: Jianlu Zheng, Seiko Jo, Jiali Chen, Bratati Das, Levente Juhasz, Horacio Cabral, Kaori Sugihara
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-9vmj6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carborane-Based Lewis Base Catalysts for Aromatic Halogenation

, Authors: Chandrababu Naidu Kona, Rikuto Oku, Shotaro Nakamura, Masahiro Miura, Koji Hirano, Yuji Nishii
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-sdp90
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigating oil solubilization into nonionic micelles by Raman multivariate curve resolution

, Authors: Ciera Wentworth, Ryan Myers, Paul Cremer, Lauren Zarzar
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-kbbgs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Direct Laser Synthesis and Patterning of High Entropy Oxides from Liquid Precursors

, Authors: Alexander Castonguay, Nabila Nova, Lauren Dueñas, Shannon McGee, M. Lodhi, Yang Yang, Lauren Zarzar
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-bls76
 
Category: Materials Chemistry
,
Working Paper
, Title:

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

, Authors: Archa Santhosh, ShinYoung Kang, Nathan Keilbart, Brandon C. Wood, Thomas Klassen, Paul Jerabek, Martin Dornheim
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-7zhj3
 
Category: Energy
,
Working Paper
, Title:

Direct Monitoring of the Potassium Charge Carrier in Prussian Blue Cathodes using Potassium K-edge X-ray Absorption Spectroscopy

, Authors: Alexander Mayer, Owain Beynon, Andrew Logsdail, Upul Wijayantha, Sandra Dann, José Marco, Joshua Elliot, Matteo Aramini, Giannantonio Cibin, SIMON KONDRAT
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-cj9fb
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

, Authors: Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai, Joshua Schrier, Matteo Aldeghi, Alán Aspuru-Guzik
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-74w8d
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Classification of Tastants: A Deep Learning Based Approach

, Authors: Prantar Dutta, Deepak Jain, Rakesh Gupta, Beena Rai
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2022-rs6x3-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Actual Molecule of Benzene and its Resonance Structures: An Explanation Using the Analogy of a Macro Entity and Its Sketches

, Authors: Faiz Ahmed, Sohail Shahzad
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2021-xhhbv-v7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space

, Authors: Szabolcs Góger, Leonardo Medrano Sandonas, Carolin Müller, Alexandre Tkatchenko
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-j5kkt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Asymmetric Diacetoxylation of Styrenes Mediated by Chiral Iodoarene Catalyst

, Authors: Natalia Wojciechowska, Krzysztof Bienkowski, Renata Solarska, Marcin Kalek
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-90x56
 
Category: Energy
,
Review
, Title:

Updates on Hydrogen Value Chain: A Strategic Roadmap

, Authors: Julio Garcia-Navarro, Mark Isaacs, Marco Favaro, Dan Ren, Wee-Jun Ong, Michael Grätzel, Pablo Jiménez-Calvo
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-rw7cc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Glucose Oxidase Loading in Ordered Porous Aluminosilicates: Exploring the Potential of Surface Modification for Electrochemical Glucose Sensing

, Authors: Maximiliano Jara Fornerod, Alberto Alvarez-Fernandez, Martyna Michalska, Ioannis Papakonstantinou, Stefan Guldin
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-8jlq8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Role of Thiol-Cysteine Sensitivity in Modulating the Bioavailability and Efficacy of Drug Candidates

, Authors: Syon Schlecht, Haley Fleming, Kendis Parks
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-wb9m7
 
Category: Materials Chemistry
,
Review
, Title:

Advancements in Surface Modification Strategies of Blood-contacting Biomaterials to Improve Biocompatibility and Tissue Integration

, Authors: Noor Abu Jarad, Jeffrey I Weitz, Tohid Didar
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-t0vm9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

DFT studies of binding of fluoride anions with silyl-fluorescein derivatives

, Authors: Krishanthi Weerasinghe, Lichang Wang
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-xgq7f
 
Category: Catalysis
,
Working Paper
, Title:

Transient Directing Group enabled C3-(sp2)-H alkenylation of Five Membered Heterocyclic Aldehydes: An Easy Access to Mechanochromic Luminogens

, Authors: Javed Y. Shaikh, Anindita Bhowmick, Abhijit Chatterjee, Nitin A Thombare, Dr. Ramakrishna G. Bhat
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-mhj03
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of Solvent on the Interaction of Lignin with Zeolite Nanosheet in the Condensed

, Authors: Md Masrul Huda, Neeraj Rai
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-cd90t
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tetrathiafulvalene-2,3,6,7-tetrathiolate Linker Redox-State Elucidation via S K-edge X-ray Absorption Spectroscopy

, Authors: Ningxin Jiang, Jan-Niklas Boyn, Arun Ramanathan, Henry LaPierre, John Anderson
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-f9w32
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

, Authors: Bojun Liu, Mingyi Xue, Yunrui Qiu, Kirill Konovalov, Michael O’Connor, Xuhui Huang
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-v0dwk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Data Base similarity (DBsimilarity) of Natural Products to aid compound identification on MS and NMR pipelines, similarity networking and more

, Authors: Ricardo Moreira Borges, Gabriela de Assis Ferreira, Mariana Martins Campos, Andrew Magno Teixeira, Aline Camargo Jesus de Souza Wuillda, Fernanda das Neves Costa, Fernanda Oliveira Chagas
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-7m9bn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Autonomous MicroED data collection enables compositional analysis

, Authors: Johan Unge, Jieye Lin, Sara J Weaver, Ampon Sae Her, Tamir Gonen
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-8qvwg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reversible Modulation of the Electronic and Spatial Environment around Ni(0) Centers Bearing Multifunctional Carbene Ligands with Triarylaluminum

, Authors: Yoichi Hoshimoto, Yasuhiro Yamauchi, Yutaka Mondori, Yuta Uetake, Yasuo Takeichi, Takahiro Kawakita, Hidehiro Sakurai, Sensuke Ogoshi
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-5nz52
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

CHEMICAL SPACE ANALYSIS AND PROPERTY PREDICTION FOR CARBON CAPTURE AMINE MOLECULES

, Authors: James McDonagh, Stamatia Zavitsanou, Alexander Harrison, Dimitry Zubarev, Benjamin Wunsch, Theordore van Kessel, Flaviu Cipcigan
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2022-6gx8k-v2
 
Category: Energy
,
Working Paper
, Title:

Two-Steps Halogen Intercalation Mechanism in Dual-Ion Batteries Enabled by Aqueous Biphasic Systems

, Authors: Damien Degoulange, Gwenaëlle Rousse, Alexis Grimaud
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-gpzbp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Liverpool Materials Discovery Server: A suite of computational tools for the collaborative discovery of materials

, Authors: Samantha Durdy, Cameron J. Hargreaves, Mark Dennison, Benjamin Wagg, Michael Moran, Jon A. Newnham, Michael W. Gaultois, Matthew J. Rosseinsky, Matthew Dyer
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-wgdm0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Omicron P132H of SARS-CoV-2 Mpro is an allosteric mutant involved in modulating the dynamics of catalytic site entry loop

, Authors: Zahoor Ahmad Bhat, Mohd Muzammil Khan, Jawed Iqbal, Ayyub Rehman, Arumugam Madhumalar
Version undefined posted 18 May 2023
Posted
May 18, 2023
10.26434/chemrxiv-2023-nc9l1-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Riboflavin-Vancomycin Conjugate Enables Simultaneous Antibiotic Photo-Release and Photodynamic Killing against Resistant Gram-Positive Pathogens

, Authors: Bethany Mills, Alex Kiang, Syam Mohan P. C. Mohanan, Mark Bradley, Maxime Klausen
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-x28kz-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic materials enabled by a programmable assembly of synthetic polymers and engineered bacterial spores

, Authors: Masamu Kawada, Hyuna Jo, Alexis M. Medina, Seunghyun Sim
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-15vg7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cobalt bis(dicarbollide) is a DNA-neutral pharmacophore

, Authors: Krzysztof Fink, Jakub Cebula, Zdeněk Tošner, Mateusz Psurski, Mariusz Uchman, Tomasz M. Goszczyński
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-pz3kj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed Coupling of Amides and Cyclopropanols for the Synthesis of γ-Diketones

, Authors: Lili Fang, Shuqi Jia, Shuaixin Fan, Jin Zhu
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-bg0x0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Blueprint for the Stabilisation of Sub-valent Alkaline Earth Complexes

, Authors: Alex Bowles, Yu Liu, Matthew Stevens, Inigo Vitorica-Yrezabal, Claire McMullin, Fabrizio Ortu
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-jdtlw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chalcogen-Substituted Carbenes: A Density Functional Study of Structure, Stability, and Donor Ability

, Authors: Jamie Ritch
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-pw8zr-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Switching nitrofurantoin polymorphic outcome in solvent mediated phase transformation and crystallization using solvent and additives

, Authors: Agris Bērziņš, Aija Trimdale-Deksne, Sergey Belyakov, Joop H. ter Horst
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2022-cdl0z-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

UV-Driven Self-Repair of Cyclobutane Pyrimidine Dimers in RNA

, Authors: Sarah Crucilla, Dian Ding, Gabriella Lozano, Jack Szostak, Dimitar Sasselov, Corinna Kufner
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-qswf5-v2
 
Category: Catalysis
,
Working Paper
, Title:

Circumventing the Sabatier Principle in Electrocatalysis: the Case of Oxygen Reduction Reaction on Au(100) in Alkaline Medium

, Authors: Yuke Li, Bing-Yu Liu, Yanxia Chen, Zhi-Feng Liu
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-11q7n-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Step-induced double-row pattern of interfacial water on rutile TiO2(110) at electrochemical conditions

, Authors: Yan Sun, Cheng-Rong Wu, Feng Wang, Rui-Hao Bi, Yong-Bin Zhuang, Shuai Liu, Ming-Shu Chen, Kelvin H.-L. Zhang, Jia-Wei Yan, Bing-Wei Mao, Zhong-Qun Tian, Jun Cheng
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-7wsqv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Application of AlphaFold on metamorphic proteins

, Authors: Karolina Mitusińska, Weronika Bagrowska, Artur Góra
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-4nlrs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Online Buffer Exchange Enables Automated Membrane Protein Analysis by Native Mass Spectrometry

, Authors: Weijing Liu, Hiruni Jayasekera, James Sanders, Guozhi Zhang, Rosa Viner, Michael Marty
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-hlmf6
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Challenges for ab initio molecular dynamics simulations of electrochemical interfaces

, Authors: Axel Gross
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-1q8d8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Effect of Surface Functionality on the Rheological and Self-Assembly Properties of Chitin and Chitosan Nanocrystals and Use in Biopolymer Films

, Authors: Madison Santos, Olivia Del Carlo, Jasmine Hong, Ziruo Liu, Shuaibing Jiang, Edmond Lam, Tony Jin, Audrey Moores
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-2qldt
 
Category: Catalysis
,
Working Paper
, Title:

Suppressing Co-ion Generation via Cationic Proton Donors to Amplify Driving Forces for Electrochemical CO2 Reduction

, Authors: Wenxiao Guo, Beichen Liu, Matthew Gebbie
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-12gkw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Autonomous Execution of Highly Reactive Chemical Transformations in the Schlenkputer

, Authors: Lee Cronin, Nicola Bell, Florian Boser, Andrius Bubliauskas, Dominic Willcox, Victor Luna
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-g3pkc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Experimental Realisation of Multi-Qubit Gates Using Electron Paramagnetic Resonance

, Authors: Richard Winpenny, Edmund Little, Jacob Mrozek, Ciaran J Rogers, Junjie Liu, Alice Bowen, Eric McInnes, Arzhang Ardavan
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-42p1p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Phase identification and discovery of hidden crystal forms in a polycrystalline pharmaceutical sample using high-throughput 3D electron diffraction

, Authors: Molly Lightowler, Shuting Li, Xiao Ou, Jungyoun Cho, Ao Li, Gerhard Hofer, Jiaoyan Xu, Taimin Yang, Xiaodong Zou, Ming Lu, Hongyi Xu
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-2rh9j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

, Authors: Giulia Bianco, Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Althea Hansel-Harris, Stefano Forli
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-19v1v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

From Diaminosilylenes to Silapyramidanes: Making Sense of the Stability of Divalent Silicon Compounds

, Authors: Kristian Torstensen, Abhik Ghosh
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-3295p
 
Category: Organic Chemistry
,
Working Paper
, Title:

A New Low-Barrier Hydrogen Bond System: Free-Base Corrole Anion

, Authors: Arup Tarai, Jyoti Prakash Mallick, Pranjali Singh, Jeanet Conradie, Sanjib Kar, Abhik Ghosh
Version undefined posted 19 May 2023
Posted
May 19, 2023
10.26434/chemrxiv-2023-rk0k1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular Chemoenzymatic Synthesis of Ten Fusicoccane Diterpenoids

, Authors: Yanlong Jiang, Hans Renata
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-gfh8l
 
Category: Materials Science
,
Working Paper
, Title:

Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

, Authors: Ivan Gallegos, Josh Kemppainen, Jacob Gissinger, Malgorzata Kowalik, Adri van Duin, Kristopher Wise, S. Gowtham, Gregory Odegard
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-0zq5v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Role of Inverted Ligand Field in the Electronic Structure and Reactivity of Octahedral Formal Platinum (IV) Complexes

, Authors: Andrea Ienco, Francesco Ruffo, Gabriele Manca
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-5szvm
 
Category: Energy
,
Working Paper
, Title:

RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes

, Authors: Murat Cihan Sorkun, Elham Nour Ghassemi, Cihan Yatbaz, J. M. Vianney A. Koelman, Süleyman Er
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-2ncbf
 
Category: Materials Science
,
Working Paper
, Title:

Evolution of glassy carbon derived from pyrolysis of furan resin

, Authors: Josh Kemppainen, Ivan Gallegos, Aaron Krieg, Jacob Gissinger, Kristopher Wise, Margaret Kowalik, Julia King, S Gowtham, Adri van Duin, Gregory Odegard
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-gj6dg
 
Category: Polymer Science
,
Working Paper
, Title:

Near-infrared clusteroluminescence in amine-capped polyesters

, Authors: Chu Bo, Liu Xiong, Xiong Zuping, Zhang Ziteng, Liu Bin, Sun Jingzhi, Yang Qing, Zhang Haoke, Zhang Chengjian, Zhang Xinghong, Tang Benzhong
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-fdwc6
 
Category: Catalysis
,
Working Paper
, Title:

Room temperature reduction of nitrogen oxide on iron Metal-Organic Frameworks

, Authors: Marco Daturi, Vanessa BLASIN-AUBE, Ji Wong Yoon, Philippe Bazin, Alexandre Vimont, Jong-San Chang, Young Kyu Hwang, You-Kyong Seo, Seunghun Jang, Hyunju Chang, Stefan Wuttke, Patricia Horcajada, Masaaki Haneda, Christian Serre
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-qgr9n-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Regioselective Direct C−H Bond (Hetero)arylation of Thiazoles Enabled by a Novel Iminopyridine-Based α‐Diimine Nickel(II) Complex Evaluated by DFT Studies.

, Authors: Phillip Damien E. Arche, Shubham Chatterjee, Md Muktadir Talukder, Justin T. Miller, John Michael O. Cue, Chinthaka M. Udamulle Gedara, Richard Lord, Michael C. Biewer, G. Andrés Cisneros, Mihaela C. Stefan
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-tn92w-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales

, Authors: Brett Henderson, Archita Adluri, Irina Paci
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2021-s0vqp-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Role of adatom defects in the adsorption of polyaromatic hydrocarbons on metallic substrates

, Authors: Dushanthi Dissanayake, Yarra Hassan, Emilian Tuca, Irina Paci
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2021-fdd6d-v2
 
Category: Catalysis
,
Working Paper
, Title:

Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps

, Authors: Cooper Tezak, Nicholas Singstock, Abdulaziz AlHerz, Derek Vigil-Fowler, Christopher Sutton, Ravishankar Sundararaman, Charles Musgrave
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-v73sk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bidirectional Elongation Strategy Using Ambiphilic Radical Linchpin for Modular Access to 1,4-Dicarbonyls via Sequential Photocatalysis

, Authors: Akira Matsumoto, Natsumi Maeda, Keiji Maruoka
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-6vx14-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

De Novo Glycan Sequencing by Electronic Excitation Dissociation MS2-Guided MS3 Analysis on an Omnitrap-Orbitrap Hybrid Instrument

, Authors: Juan Wei, Dimitris Papanastasiou, Mariangela Kosmopoulou, Athanasios Smyrnakis, Pengyu Hong, Nafisa Tursumamat, Joshua Klein, Chaoshuang Xia, Yang Tang, Joseph Zaia, Catherine Costello, Cheng Lin
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2022-f8n3b-v2
 
Category: Materials Science
,
Working Paper
, Title:

Metric geometry tools for automatic structure phase map generation

, Authors: Kiran Vaddi, Karen Li, Lilo D Pozzo
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2022-3p4gx-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of functionalized (-)-Epigallocatechin gallates by amidomethylation with amidomethyl 2-alkynylbenzoates and its application to the synthesis of 18F-labled labled EGCG

, Authors: Hiroshi Tanaka, Ziyun Liu, Yuki Fukagawa, Tetsuro Tago, Kumiko Iwai, Keiichi Hirano, Motofumi Kumazoe, Hirofumi Tachibana, Jun Toyohara, Masaharu Yamano
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-kw66k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sumanene-Stacked Supramolecular Polymers. Dynamic, Solvation-Directed Control

, Authors: Hiroaki Mizuno, Hironobu Nakazawa, Makoto Harada, Yumi Yakiyama, Hidehiro Sakurai, Gaku Fukuhara
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-d97rm
 
Category: Physical Chemistry
,
Review
, Title:

Theoretical Insights into Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers

, Authors: Hongwei Song, Hua Guo
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-xvwp0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Combining Surface-Induced Dissociation and Charge Detection Mass Spectrometry to Reveal the Native Topology of Heterogeneous Protein Complexes

, Authors: Chen Du, Sean Cleary, Marius Kostelic, Benjamin Jones, Jared Kafader, Vicki Wysocki
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-hjr08
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

, Authors: Dmitrij Rappoport
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-wltcr-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Hydrophobic Hydration of the Hydrocarbon Adamantane in Amorphous Ice

, Authors: Sukhpreet Talewar, Luis Carlos Pardo, Thomas Headen, Siriney Halukeerthi, Bharvi Chikani, Alexander Rosu-Finsen, Christoph Salzmann
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-fc8q9-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design, Synthesis, and Antioxidant Activity Screening of Some New Thiazole and Pyrazolo[5,1-c][1,2,4]triazole Derivatives

, Authors: Marwa Fouad
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-557bw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Ligands Interact with the Kinase Hinge

, Authors: Zheng Zhao, Philip E. Bourne
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-lspmv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular grafting can generate bioactivities within the cyclic peptide PDP-23

, Authors: Fatemeh Hajiaghaalipour, Angela Song, Grishma Vadlamani, Jingjing Zhang, Joshua Mylne, Richard Clark, K. Johan Rosengren
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-s1g30
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction-inspired intelligent training for the development of c-RASAR models for organic skin sensitizers: Assessment of classification error rate from novel similarity coefficients

, Authors: Arkaprava Banerjee, Kunal Roy
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-20v0k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning

, Authors: Hang Xiao, Rong Li, Xiaoyang Shi, Yan Chen, Liangliang Zhu, Lei Wang, Xi Chen
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-h4426
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MetaGTM: VISUALIZATION AND ANALYSIS OF THE CHEMICAL LIBRARY SPACE

, Authors: Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-14d8j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design

, Authors: Jeff Guo, Philippe Schwaller
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-qmqmq-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Defect Control Strategies for Al(1-x)Gd(x)N Alloys

, Authors: Naseem Ud Din, Cheng-Wei Lee, Keisuke Yazawa, William Nemeth, Rebecca W. Smaha, Nancy M. Haegel, Prashun Gorai
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-prmwp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex

, Authors: Arup Sarkar, Matthew Hermes, Chris Cramer, John Anderson, Laura Gagliardi
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-v5snr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enigmatic Alternatives for Epoxides in Graphene Oxide

, Authors: Gaurav Jhaa, Pattath D. Pancharatna, Musiri M. Balakrishnarajan
Version undefined posted 22 May 2023
Posted
May 22, 2023
10.26434/chemrxiv-2023-bdvcr
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Organocatalyzed Phospha-Michael Addition to Iminochromenes

, Authors: Eugenia Marqués-López, Isaac G. Sonsona, Miryam Garcés-Marín, M. Concepción Gimeno, Raquel P. Herrera
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-dpm20
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent

, Authors: Radu A. Talmazan, Maren Podewitz
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-35txk
 
Category: Materials Science
,
Working Paper
, Title:

Atypical swelling gelation of chitin physical hydrogel and the tunable mechanical properties

, Authors: Yuto Kaku, Satoshi Okada, Shuji Fujisawa, Tsuguyuki Saito, Noriyuki Isobe
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-18cn7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Screening of Lead Compounds for the Treatment of Hyperhidrosis Using Indonesian Plants Local Remedies

, Authors: Felicia Austin, Dennis Lunoto, Agustinus Stepanus, arli aditya parikesit
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-q45g8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

, Authors: Hyuna Kwon, Anshuman Kumar, Mauro Del Ben, Bryan Wong
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-p269z
 
Category: Energy
,
Working Paper
, Title:

Tetracene Dimers: A Platform for Intramolecular Down- and Up-conversion

, Authors: Dirk Guldi, Yifan Bo, Yuxuan Hou, Dominik Thiel, Rene Weiss, Tim Clark, Michael Ferguson, Rik Tykwinski
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-crvs6
 
Category: Materials Chemistry
,
Working Paper
, Title:

New ultrahard tetragonal C9 and C12 allotropes with edge- and corner-sharing C4 tetrahedra and diamond-like properties

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-gsgrw
 
Category: Physical Chemistry
,
Working Paper
, Title:

Theoretical studies on the kinetics and dynamics of the BeH+ + H2O reaction: Comparison with experiment

, Authors: Jiaqi Li, Zhao Tu, Haipan Xiang, Yong Li, Hongwei Song
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-bnjgq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors

, Authors: Marina Gorostiola González, Remco L. van den Broek, Thomas G.M. Braun, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J.P. van Westen
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-90082
 
Category: Catalysis
,
Working Paper
, Title:

Studies on the Enzymatic Reduction of Levulinic Acid using Chiralidon-R and Chiralidon-S

, Authors: Lasse Greiner, Guenter Jeromin, Patience Sithole, Soenke Petersen
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-jlvcv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules

, Authors: Eelis Kamula, Juha Vaara, Petr Štěpánek
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-z72fg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast Transient Vibrational Action Spectroscopy of Cryogenically Cooled Ions

, Authors: Liangyi Chen, Zifan Ma, Joseph Fournier
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-r8wjl-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Machine learning accelerated photodynamics simulations

, Authors: Jingbai Li, Steven Lopez
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-v13tv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Block Polyelectrolyte Additives Modulate the Viscoelasticity and Enable 3D Printing of Gelatin Inks at Physiological Temperatures

, Authors: Tobias Gockler, Defu Li, Fahed Albreiki, Alisa Grimm, Felix Mecklenburg, Ute Schepers, Samanvaya Srivastava
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-htpkd-v2
 
Category: Materials Science
,
Working Paper
, Title:

CALPHAD Description of the Super-cooled Liquid from the Mo-Nb-B System with the 2-State Model

, Authors: THIAGO TAKAMURA YANAGUISSAVA, André Costa e Silva, Walter José Botta
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-60c90-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Glycolipids from the gut symbiont Bacteroides fragilis are agonists for natural killer T cells and induce their regulatory differentiation

, Authors: Garth Cameron, Tram Nguyen, Marcin Cuila, Spencer Williams, Dale Godfrey
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-xbjd0-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The effect of methyl group rotation on 1H-1H solid-state NMR spin-diffusion spectra

, Authors: Ettore Bartalucci, Dominique Luder, Nicole Terefenko, Alexander A. Malär, Carsten Bolm, Matthias Ernst, Thomas Wiegand
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-rb6m5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge

, Authors: Andrea Kopp, Peter Hartog, Martin Šícho, Guillaume Godin, Igor Tetko
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-p8qcv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel coumarin-nucleobase hybrids with potential anticancer activity: Synthesis, in-vitro cell-based evaluation, and molecular docking

, Authors: Maiara Correa de Moraes, Rafaele Frassini, Mariana Roesch-Ely, Favero Reisdorfer de Paula, Thiago Barcellos
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-gqmrq
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

, Authors: Justin Talbot, Romit Chakraborty, Hengyuan Shen, Martin Head-Gordon
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-r9wfz
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Adjustable Positive-Negative Signal in Self-Driven Photodetector based on Cubic CH3NH3PbI3 Large Single Crystal

, Authors: Huawei Zhou, Jingxuan Tan, Xuewei Fu, Yunying Wang, Yan Chen, Chen Wang, Xingchen Hu, Yi Wang, Jie Yin, Xianxi Zhang
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-2w25b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Meso-Aminomethyl-BODIPY as a Scaffold for Nitric Oxide Photo-Releasers

, Authors: Mikhail Panfilov, Tatyana Karogodina, Anastasiya Sibiryakova, Irina Tretyakova, Alexey Vorob’ev, Alexander Moskalensky
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2022-m2z57-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multimerizations, Aggregation, and Transfer Reactions of Small Numbers of Molecules

, Authors: Ronen Zangi
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-2zwhl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

3D Based Generative PROTAC Linker Design with Reinforcement Learning

, Authors: baiqing li, Hongming Chen
Version undefined posted 23 May 2023
Posted
May 23, 2023
10.26434/chemrxiv-2023-j740w
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic hydrogenation of hemicellulosic sugars: reaction kinetics and influence of sugar structure on reaction rate

, Authors: Victoria Freitas, Ana Paez, Pascal Fongarland, Régis Philippe, Léa Vilcocq
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-wpfkb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light-Induced Palladium-Carbon Bond Weakening in Catalytically Relevant T-Shaped Complexes

, Authors: Peter Waddell, Lei Tian, Anthony Scavuzzo, Gregory Scholes, Brad Carrow
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-d17rn
 
Category: Materials Science
,
Working Paper
, Title:

Influence of colloidal surface-additivation with surfactant-free laser-generated metal nanoparticles on Nd-Fe-B permanent magnets produced by suction casting

, Authors: Jianing Liu, Ying Yang, Franziska Staab, Carlos Doñate-Buendia, René Streubel, Bilal Gökce, Fernando Macarri, Philipp Gabriel, Benjamin Zingsem, Detlef Spoddig, Konstantin Skokov, Oliver Gutfleisch, Michael Farle, Stephan Barcikowski, Anna Rosa Ziefuss
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-vw29k-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair

, Authors: Federica Angiolari, Simon Huppert, Fabio Pietrucci, Riccardo Spezia
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-n4jrp-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Planar Confined Water Organisation in Lipid Bilayer Stacks of Phosphatidylcholine and Phosphatidylethanolamine

, Authors: Gerome Vancuylenberg, Amin Sadeghpour, Arwen Tyler, Michael Rappolt
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-wdjqm-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemical generation of checkpoint inhibitory T cell engagers (CiTEs) for the treatment of cancer

, Authors: Peter A. Szijj, Melissa A. Gray, Mikaela K. Ribi, Calise Bahou, João C. F. Nogueira, Carolyn R. Bertozzi, Vijay Chudasama
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2022-5p97s-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Effect of Crosslink Homogeneity on the High Strain Behavior of Elastic Polymer Networks

, Authors: Victoria Kong, Thomas Staunton, Jennifer Laaser
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-38nbm
 
Category: Nanoscience
,
Working Paper
, Title:

Effect of molecular concentration on excitonic nanostructure based refractive index sensing and near-field enhanced spectroscopy

, Authors: Arpan Dutta, J. Jussi Toppari
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-7qkch
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An efficient protocol for computing MCD spectra in a broad frequency range combining resonant and damped CC2 quadratic response theory

, Authors: Josefine H. Andersen, Sonia Coriani, Christof Hättig
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-dgbdz
 
Category: Energy
,
Working Paper
, Title:

The Role of Entropy on the Electrochemistry of Entropy-Stabilized Oxides and Their Lithium Storage Mechanism

, Authors: Modeste Tegomoh, Jose Lorie Lopez, Zhihao Cui, Philip Grandinetti, Anne Co
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-pp192
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis and Structural Characterization of Branched Bimetallic AuPd Nanoparticles with highly tunable optical response

, Authors: Silvia Nuti, Adrian Fernández-Lodeiro, Lidia Esther Chinchilla, Ana Belen Hungria, Jose Luis Capelo Martinez, Carlos Lodeiro, Javier Fernández-Lodeiro
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-zvh74
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cu(II), Zn(II), Cd(II) and Hg(II) Complexes of Omeprazole (PPZH): Synthesis and Characterization

, Authors: Salma Begum, Humaira Yeasmin, Md Akteruzzaman, Md Motiur Mazumder
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-n3dlw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Analysis of multi-target directed novel non-peptidic chalcone scaffold as potential malaria plasmodium proteases inhibitors

, Authors: Sodeeq Babalola, Hayatudeen Muhammad, Abdullah Idris, Asmau Hamza
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-dhgq9
 
Category: Energy
,
Working Paper
, Title:

Carbothermal reduction reaction as a strategy for boosting thermoelectric performance of binary metal oxides: a case study of ZnO ceramics

, Authors: Alireza Farahi
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-kwxh3-v2
 
Category: Catalysis
,
Working Paper
, Title:

Potential of catalytic oxidation of Kraft black liquor for the production of biosourced compounds

, Authors: Léa Vilcocq, Nicolas Chaussard, Antonio Hernandez Mañas, Olivier Boyron, Manel Taam, Frédérique Bertaud, Pascal Fongarland, Laurent Djakovitch
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-6fnnv-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Density functional theory study of hydrophobic zeolites for the removal of triclosan from aqueous solution

, Authors: Michael Fischer
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-c5q6w-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Core-Labeling Synthesis of Phenols

, Authors: Colin Lynch, Yongliang Zhang, Mark Levin
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-1lkkr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Development of fluorochromic polymer doped materials as platforms for temperature sensing using three dansyl derivatives bearing a sulfur bridge.

, Authors: Frederico Duarte, Georgi Dobrikov, Atanas Kurutos, José Luis Capelo-Martínez, Hugo M. Santos, Elisabete Oliveira, Carlos Lodeiro
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-gzs7l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

, Authors: Joseph S. Brown, Somesh Mohapatra, Michael A. Lee, Roman Misteli, Yitong Tseo, Nathalie M. Grob, Anthony J. Quartararo, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-tws4n
 
Category: Nanoscience
,
Working Paper
, Title:

Theoretical Analysis of the Electronic Structure and Optical Properties of DNA-Stabilized Silver Cluster Ag16Cl2 in Aqueous Solvent

, Authors: Hannu Häkkinen, Sami Malola, Maria Francisca Matus
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-x8899
 
Category: Materials Chemistry
,
Working Paper
, Title:

Engineering Ferroelectricity and Giant Piezoelectricity in h-BN

, Authors: Mohammad Noor-A-Alam, Michael Nolan
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-rb5st
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Room-temperature monitoring of CH4 and CO2 using a metal-organic framework-based QCM sensor showing inherent analyte discrimination

, Authors: Jaskaran Singh Malhotra, Mariusz Kubus, Kasper Steen Pedersen, Simon Ivar Andersen, Jonas Sundberg
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-djhp2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Charged Chiral Derivatization for Enantioselective Imaging of D-, L-2-Hydroxyglutaric Acid Using Ion Mobility Spectrometry/Mass Spectrometry

, Authors: Eiji Sugiyama, Yuki Nishiya, Kenji Yamashita, Ryo Hirokawa, Yoshiteru Iinuma, Takashi Nirasawa, Hajime Mizuno, Yoshitaka Hamashima, Kenichiro Todoroki
Version undefined posted 24 May 2023
Posted
May 24, 2023
10.26434/chemrxiv-2023-zt1r3-v3
 
Category: Chemical Education
,
Working Paper
, Title:

Challenging ChatGPT with Chemistry-Related Subjects

, Authors: André Pimentel, Angela Wagener, Enio Frota da Silveira, Paulo Picciani, Benjamin Salles, Cristian Follmer, Oswaldo N. Oliveira Jr.
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-xl6w3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Self-assembling materials mimicking dynamic bio-interfaces in cellular activities

, Authors: Noriyuki Uchida, Takahiro Muraoka
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-gwsl5
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-pot Synthesis of Helical Azaheptalene and Chiroptical Switch with Isolable Radical Cation

, Authors: Yuta Nishimura, Takashi Harimoto, Takanori Suzuki, Yusuke Ishigaki
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-sc6tf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Imaging and quantifying the chemical communication between single particles in metal alloy

, Authors: Louis Godeffroy, Aleksei Makogon, Sarra Derouich, Frédéric Kanoufi, Viacheslav SHKIRSKIY
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2022-rn77b-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Gold-Catalyzed 1,2-Dicarbofunctionalization of Alkynes

, Authors: Nitin T. Patil, Shashank P. Sancheti, Yukta Singh, Manoj V. Mane
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-wd2l2
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Phototrophic microbial fuel cells for sustainable power generation and wastewater treatment

, Authors: Jayesh Sonawane, Ankisha Vijay, Tianyang Deng, Prakash C. Ghosh, Jesse Greener
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-2tq29
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The protein matrix of plastocyanin supports long-distance charge transport with photosystem I and the copper ion regulates its spatial span and conductance

, Authors: Manuel López-Ortiz, Ricardo A. Zamora, Marina I. Giannotti, Pau Gorostiza Langa
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-vb0hr
 
Category: Materials Science
,
Working Paper
, Title:

Fabrication of copper patterns on industrial-used dielectric substrates by direct laser metallization from deep eutectic solvents

, Authors: Ekaterina Avilova, Evgeniia Khairullina, Elizaveta Eltysheva, Margarita Zaikina, Andrey Shishov, Dmitry Sinev, Ilya Tumkin
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-b8pln
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Poor data and outdated methods sabotage the decarbonization efforts of the chemical industry

, Authors: Christopher Oberschelp, Stefanie Hellweg, Eric Bradford, Stephan Pfister, Jing Huo, Zhanyun Wang
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-8c86t
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Autoxidation of Glycols Used in Inhalable Daily Products: Implications to the Use of Artificial Fogs and E-cigarettes

, Authors: Xinyang Guo, Ya-Chun Chan, Tania Gautam, Ran Zhao
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-vcfwf
 
Category: Materials Science
,
Working Paper
, Title:

High performance graphene-based pseudo-ductile composites

, Authors: Mohammad Hamidul Islam, Shaila Afroj, Nazmul Karim
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-v0ght
 
Category: Catalysis
,
Working Paper
, Title:

Chemoenzymatic Photoreforming: A Sustainable Approach for Solar-fuel Generation from Plastic Feedstocks

, Authors: Subhajit Bhattacharjee, Chengzhi Guo, Erwin Lam, Josephin Holstein, Mariana Pereira, Christian Pichler, Chanon Pornrungroj, Motiar Rahaman, Taylor Uekert, Florian Hollfelder, Erwin Reisner
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-m5rzw
 
Category: Polymer Science
,
Working Paper
, Title:

Uncoupling Short-Range Bond Exchange From Long-Range Viscoelastic Flow in Circular Polydiketoenamine Elastomers

, Authors: Eric Dailing, Pawan Khanal, Alexander Epstein, Jeremy Demarteau, Kristin Persson, Brett Helms
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-8qnfl
 
Category: Catalysis
,
Working Paper
, Title:

Quantitative prediction of excited-state decay rates for radical anion photocatalysts

, Authors: Leandro D. Mena, Jose L. Borioni, Sofia Caby, Patrick Enders, Miguel Argüello Cordero, Franziska Fennel, Robert Francke, Stefan Lochbrunner, Javier Ivan Bardagi
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-kqf82
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Interplay of Intermolecular and Intramolecular Vibrations Mediates Ultrafast Singlet Fission

, Authors: Binjie Cui, Ajay Jha, Hong-Guang Duan
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-x2frn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable Electrochemical Decarboxylative Olefination Driven by Alternating Polarity

, Authors: Alberto Garrido-Castro, Yuta Hioki, Yoshifumi Kusumoto, Kyohei Hayashi, Jeremy Griffin, Kaid Harper, Yu Kawamata, Phil Baran
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-49z1z
 
Category: Materials Science
,
Working Paper
, Title:

Comparison of Polarization Energies from B3LYP and MP2 Parameterizations: Spherical Benzene and Anthracene Clusters

, Authors: Thomas Testoff, Lichang Wang
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-f1vh9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dewar Pyridines: Conformationally Programmable Piperidine Isosteres

, Authors: Jan Petrovcic, Yaroslav Boyko D., Alexander S. Shved, Giovanni Lenardon, Christophe Salome, Quentin Lefebvre, Thomas Fessard, David Sarlah
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-jgr4j
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structure and flexibility of copper-modified DNA G-quadruplexes investigated by 19F ENDOR at 34 GHz

, Authors: Simon Lennard Schumann, Simon Kotnig, Yury Kutin, Maria Drosou, Lukas Stratmann, Yana Streltsova, Alexander Schnegg, Dimitrios Pantazis, Guido Clever, Müge Kasanmascheff
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-kvfpw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Luminescent Copper(I)-Complexes with an Anionic NHC obtained via a Coordination Polymer as Versatile Precursor

, Authors: Philipp Schmeinck, Dragana Sretenovic, Jasper Guhl, Ralf Kühnemuth, Claus A. M. Seidel, Christel M. Marian, Markus Suta, Christian Ganter
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-3k5bl
 
Category: Catalysis
,
Working Paper
, Title:

A monometallic approach for the C(sp2)-C(sp2) cross-electrophile coupling: Bypassing the demand of transmetalation

, Authors: Debabrata Maiti, Sudip Maiti, Pintu Ghosh, Dineshkumar Raja, Sudev Ghosh, Sagnik Chatterjee, Velayudham Sankar, Sayan Roy, Goutam Kumar Lahiri
Version undefined posted 25 May 2023
Posted
May 25, 2023
10.26434/chemrxiv-2023-t6s5l
 
Category: Chemical Education
,
Working Paper
, Title:

An alternative to R^2 to characterize the quality of fit for linear least squares using offsets of variable orientation related to uncertainties in the data.

, Authors: Lewis Wedgewood, Cody Mischel
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-l3sgl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring the binding pathway of novel non-peptidomimetic plasmepsin V inhibitors

, Authors: Raitis Bobrovs, Laura Drunka, Iveta Kaņepe, Aigars Jirgensons, Amedeo Caflisch, Matteo Salvalaglio, Kristaps Jaudzems
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-mvrnj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrophilic Activation of Molecular Bromine Mediated by I(III)

, Authors: Jason Dutton, Tania _, Lachlan Sharp-Bucknall, Lachlan Barwise
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-gx3fk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Short, Chemoenzymatic Access to Cyctetryptomycin A and B

, Authors: Longhui Yu, Shangzhao Li, Tsoh Lam Cheung, Wenchao Liu, Dexiu Yan, Yudai Matsuda, Yusuke Kobayashi, Zhihong Guo, Pei-Yuan Qian, Hugh Nakamura
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-blnqs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

, Authors: Rae Corrigan, Andrew Thiel, Jack Lynn, Thomas Casavant, Pengyu Ren, Jay Ponder, Michael Schnieders
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-cbb38-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Engineering Lung-inspired Flow Field Geometries for Electrochemical Flow Cells with Stereolithography 3D Printing

, Authors: Vanesa Muñoz-Perales, Maxime van der Heijden, Pablo Ángel García-Salaberri, Marcos Vera Coello, Antoni Forner-Cuenca
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-tt5st-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Parahydrogen-Polarized [1-13C]Pyruvate For Reliable and Fast Preclinical Metabolic Magnetic Resonance Imaging

, Authors: Luca Nagel, Martin Gierse, Wolfgang Gottwald, Zumrud Ahmadova, Martin Grashei, Pascal Wolff, Felix Josten, Senay Karaali, Christoph A. Müller, Sebastian Lucas, Jochen Scheuer, Christoph Müller, John Blanchard, Geoffrey J. Topping, Andre Wendlinger, Nadine Setzer, Sandra Sühnel, Jonas Handwerker, Christophoros Vassiliou, Frits H. A. van Heijster, Stephan Knecht, Michael Keim, Franz Schilling, Ilai Schwartz
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-78956
 
Category: Energy
,
Working Paper
, Title:

The Role of Emissions Size Distribution on the Efficacy of New Technologies to Reduce Methane Emissions from the Oil and Gas Sector

, Authors: Haojun Xia, Alan Strayer, Arvind Ravikumar
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-np05q-v2
 
Category: Energy
,
Review
, Title:

Informing methane emissions inventories using facility aerial measurements at midstream natural gas facilities

, Authors: Jenna Brown, Tecle Rufael, Matthew Harrison, Selina Roman-White, Gregory Ross, Fiji George, Daniel Zimmerle
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-dq01m-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Total Syntheses of Phleghenrines A and C

, Authors: Xinpei Cai, Lei Li, Ye-Cheng Wang, Jianhan Zhou, MINGJI DAI
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-8f4rz
 
Category: Physical Chemistry
,
Working Paper
, Title:

How a few help all: Cooperative crossing of lipid membranes by COSAN anions

, Authors: David Malaspina, Francesc Teixidor, Clara Viñas, JORDI FARAUDO
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-fr1jr
 
Category: Catalysis
,
Working Paper
, Title:

A chemoselective polarity-mismatched photocatalytic C(sp3)–C(sp2) cross-coupling enabled by synergistic boron activation

, Authors: Jeremy Brals, Thomas McGuire, Allan Watson
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-m5d6s
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and ligand properties of chelating bis(N-heterocyclic carbene)-stabilized bis(phosphinidenes)

, Authors: Jan-Erik Siewert, Braulio M. Puerta Lombardi, Nora Janssen, Roland Roesler, Christian Hering-Junghans
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-1f1ct
 
Category: Organic Chemistry
,
Working Paper
, Title:

A modular flow platform enables selective and fast SuFEx ligation of small molecules, peptides, and proteins

, Authors: Miguel Bernus, Daniele Mazzarella, Jelena Stanic, Ziran Zhai, Alejandro Yeste Vazquez, Omar Boutureira, Andrea Gargano, Tom Grossmann, Timothy Noel
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-gngqd
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Linearizable Cyclization/Alkylmetal Interception with Silicon-Oxygen as a Detachable Linker: Regioselective Access to 1,2-Oxasilolane Heterocycles, 3-Hydroxysilanes and 4-Arylalkanols

, Authors: Margaret G. Lakomy, Ava C. Del Rio, Ramesh Giri
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-dghwg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereocontrolled Radical Thiophosphorylation

, Authors: Molhm Nassir, Michał Ociepa, Hai-Jun Zhang, Lauren Grant, Bryan Simmons, Martins Oderinde, Yu Kawamata, Anthony Cauley, Michael Schmidt, Martin Eastgate, Phil Baran
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-jtc42
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fundamental Insight into Humid CO2 Uptake in Direct Air Capture Nanocomposites Using Fluorescence and Portable NMR Relaxometry

, Authors: Glory Russell-Parks, Noemi Leick, Maxwell Marple, Nicholas Strange, Brian Trewyn, Simon Pang, Wade Braunecker
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-4vdb1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fast and accurate excited states predictions: Machine learning and diabatization

, Authors: Štěpán Sršeň, O. Anatole von Lilienfeld, Petr Slavicek
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-9pxq1
 
Category: Catalysis
,
Working Paper
, Title:

Interplay of Local pH and Cation Hydrolysis During Electrochemical CO2 Reduction Visualized by In Operando Chemical Shift Resolved Magnetic Resonance Imaging

, Authors: Michael Schatz, Johannes Kochs, Sven Jovanovic, Rüdiger-A. Eichel, Josef Granwehr
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-q80nz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Preorganized Internal Electric Field Promotes a Double-displacement Mechanism for the Adenine Excision Reaction by Adenine DNA Glycosylase

, Authors: Wenwen Diao, James D. Farrell, Binju Wang, Fangfu Ye, Zhanfeng Wang
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-3pv3c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigating the role of compression rates in pressure induced polymerization of crystalline acrylamide using ab initio molecular dynamics

, Authors: Rashid Rafeek V. Valappil, Sayan Maity, Ashwini Anshu, Lavanya M. Ramaniah, Varadharajan Srinivasan
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2022-kckfp-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine Learning-Based Analysis of Molar and Enantiomeric Ratios and Reaction Yields Using Images of Solid Mixtures

, Authors: Yuki Ide, Hayato Shirakura, Taichi Sano, Muthuchamy Murugavel, Yuya Inaba, Sheng Hu, Ichigaku Takigawa, Yasuhide Inokuma
Version undefined posted 26 May 2023
Posted
May 26, 2023
10.26434/chemrxiv-2023-3gdsb
 
Category: Catalysis
,
Working Paper
, Title:

Photoinduced cobalt catalysis for the reductive coupling of pyridines and dienes enabled by paired single-electron transfer

, Authors: Jingyang Qin, Manuel Barday, Samikshan Jana, Nil Sanosa, Ignacio Funes-Ardoiz, Christopher Teskey
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-3rshq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis

, Authors: Annie Westerlund, Bente Barge, Lewis Mervin, Samuel Genheden
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-2nf51
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Bicyclo[1.1.0]butanes from Iodo-Bicyclo[1.1.1]pentanes

, Authors: Michael Mandler, James Mignone, Elizabeth Jurica, Maximilian Palkowitz, Darpandeep Aulakh, Anthony Cauley, Christopher Farley, Shasha Zhang, Sarah Traeger, Amy Sarjeant, Anthony Paiva, Heidi Perez, Bruce Ellsworth, Alicia Regueiro-Ren
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-z8jvt-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Numerical Simulations of Synthetic Ester Hydrolysis in the Indoor Environment

, Authors: Do Young Maeng, V. Faye McNeill
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-pz7gj-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Multiobjective Closed-loop Approach Towards Autonomous Discovery of Electrocatalysts for Nitrogen Reduction

, Authors: Lance Kavalsky, Vinay Hegde, Bryce Meredig, Venkatasubramanian Viswanathan
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-vmbt3-v2
 
Category: Materials Science
,
Working Paper
, Title:

Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using ∆-learning

, Authors: Santosh Adhikari, Jacob Clary, Ravishankar Sundararaman, Charles Musgrave, Derek Vigil-Fowler, Christopher Sutton
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-n6p86
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Geometry and Electronic Structure of Copper Corroles

, Authors: Rina Bhowmick, Sabyasachi Roy Chowdhury, Bess Vlaisavljevich
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-5w45b
 
Category: Catalysis
,
Working Paper
, Title:

Origins of hydrogen peroxide selectivity during oxygen reduction on organic mixed ionic-electronic conducting polymers

, Authors: Ana De La Fuente Durán, Allen Yu-Lun Liang, Ilaria Denti, Hang Yu, Drew Pearce, Adam Marks, Emily Penn, Karrie Weaver, Lily Turaski, Iuliana P. Maria, Sophie Griggs, Xingxing Chen, Alberto Salleo, William C. Chueh, Jenny Nelson, Alexander Giovannitti, J. Tyler Mefford
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2022-r3pkd-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ambient catalyst free nitrogen fixation with water dimer radical cation

, Authors: Xiaoping Zhang, Liping Huang, Jingling Li, Wenwen Yang, Konstantin Chingin, Roman Balabin, Jingjing Wang, Xinglei Zhang, Weifeng Zhu, Rui Su, Keke Huang, Shouhua Feng, Huanwen Chen
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-6j38m-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

New Density Matrix Renormalization Group Approaches for Strongly Correlated Systems Coupled with Large Environments

, Authors: yihe Xu, yifan Cheng, Song Yinxuan, Haibo Ma
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-0v6k8
 
Category: Catalysis
,
Working Paper
, Title:

Study on ordered anode in proton exchange membrane water electrolysers

, Authors: Zijin Zhang, Hongmei Gao, Jiaqi Liu, Tianyu Wu, Mengyi Qiu, Jinbo Wang, Ru Chen
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-pw7l8-v2
 
Category: Catalysis
,
Working Paper
, Title:

A carbon-efficient bicarbonate electrolyzer

, Authors: Ju Li, Zhen Zhang, Dawei Xi, Zhichu Ren
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-ddv9j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications

, Authors: Michael Backenköhler, Paula Linh Kramer, Joschka Groß, Gerrit Großmann, Roman Joeres, Azat Tagirdzhanov, Dominique Sydow, Hamza Ibrahim, Floriane Odje, Verena Wolf, Andrea Volkamer
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-kz1pb
 
Category: Energy
,
Working Paper
, Title:

High-Throughput Electrochemical Characterization of Aqueous Organic Redox Flow Battery Active Material

, Authors: Eric Fell, Michael Aziz
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-3vbn6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep generative model of constructing chemical latent space for large molecular structures with 3D complexity

, Authors: Toshiki Ochiai, Tensei Inukai, Manato Akiyama, Kairi Furui, Masahito Ohue, Nobuaki Matsumori, Shinsuke Inuki, Motonari Uesugi, Toshiaki Sunazuka, Kazuya Kikuchi, Hideaki Kakeya, Yasubumi Sakakibara
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-pjl0w-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

First Total Synthesis of (–)-Merrillianin

, Authors: Isamu Shiina, Takashi Iizumi, Saori Taniguchi, Masuhiro Sugimoto, Takahisa Shimazaki, Yu-suke Yamai, Go Ogawa, Tetsuro Yamada, Shojiro Shinohara, Yosuke Kageyama, Teppei Kuboki, Yuki Suwa, Keita Yonekura, Keiichi Ito, Kiyotaka Toyoyama, Satoru Tateyama, Takahiro Mori, Takatsugu Murata
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2022-0k1bz-v2
 
Category: Materials Science
,
Working Paper
, Title:

Tunable quantum coherence of organic luminescent radical qubits centered in star-like block copolymers and self-assembling nanostructures

, Authors: Liman Hou, Yushuang Zhang, Yipeng Zhang, Shang-Da Jiang, Mingfeng Wang
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-9z1jc
 
Category: Catalysis
,
Working Paper
, Title:

Synergy between Heterobimetallic Active Sites in Hybrid Bilayer Membranes Enhances the Electrocatalytic Activity and Product Selectivity of O2 Reduction

, Authors: Tian Zeng, Zuo Hang Yu, Edmund C. M. Tse
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-558kt
 
Category: Catalysis
,
Working Paper
, Title:

Pynta - An automated workflow for calculation of surface and gas-surface kinetics

, Authors: Matthew S. Johnson, Maciej Gierada, Eric D. Hermes, David H. Bross, Khachik Sargsyan, Habib N. Najm, Judit Zador
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-2xpfq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Adaptive Supramolecular Networks: Emergent Sensing from Complex Systems

, Authors: Allison Selinger, Fraser Hof
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-2wr6j
 
Category: Catalysis
,
Working Paper
, Title:

Chemoselective C(sp)-H Borylation of Terminal Alkynes Catalyzed by a Bis(N-heterocyclicsilylene) Manganese Complex

, Authors: Himani Ahuja, Harleen Kaur, Rebeca Arevalo
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-w5l6k
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Aqueous-phase autoxidation in the atmosphere: fate and formation of organic peroxides

, Authors: Tania Gautam, Erica Kim, Lisa Ng, Vikram Choudhary, Jessica Lima Amorim, Max Loebel Roson, Ran Zhao
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-nc765
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Atropisomeric Triazoles with Vicinal 1,5-Diaxes via Rhodium-Catalyzed Click Chemistry

, Authors: Linwei Zeng, Jiaming Li, Yanxin Huang, Fengzhi Zhang, Sunliang Cui
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-5fgvp-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

, Authors: Stiv Llenga, Ganna Gryn'ova
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-9pggs-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tailorable biofunctionalization of poly(acrylamide) hydrogels via firefly luciferin-bioinspired click ligation accelerates cell attachment, spreading and proliferation

, Authors: Alexis Wolfel, Minye Jin, Nuno Araújo-Gomes, Malin Becker, Jeroen Leijten, Liliana Moreira Teixeira, Julieta I. Paez
Version undefined posted 29 May 2023
Posted
May 29, 2023
10.26434/chemrxiv-2023-1plrm
 
Category: Catalysis
,
Working Paper
, Title:

Selective Electroreduction of Nitrate into Ammonia on CuCoAl Layered Double Hydroxide for Sustainable Resourcification

, Authors: Wanying Wang, Jiu Chen, Edmund C. M. Tse
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-fv4tm
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

New measurements reveal a large contribution of nitrogenous molecules to ambient organic aerosol

, Authors: Xu Yu, Qianfeng Li, Kezheng Liao, Yumin Li, Xinming Wang, Yang Zhou, Yongmei Liang, Jian Zhen Yu
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-ctldb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modelling the effects of E/Z photoisomerization of a cyclocurcumin analogue on the properties of cellular lipid membranes

, Authors: Anastasiia Delova, Raul Losantos, Jéremy Pecourneau, Maxime Mourer, Andreea Pasc, Antonio Monari
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-0nzgm
 
Category: Catalysis
,
Working Paper
, Title:

The poisonous truth about the mercury drop test: the effect of elemental mercury on Pd(0) and Pd(II)ArX intermediates

, Authors: Ian Chagunda, Tiago Fisher, Makenna Schierling, Scott McIndoe
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-mfngl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH3/H/O Radicals

, Authors: Yu Zhang, Jinhui Yu, Hongwei Song, Minghui Yang
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-b7sgl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Beyond Born-Oppenheimer pharmaceutical quantum chemistry of thalidomide analogs and deuterium substituents

, Authors: Kohei Motoki, Hirotoshi Mori
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-g81cw
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interpreting the antibonding nature between Cu and O$_2$ in two copper enzyme models from computational X-ray absorption spectra at the Cu L$_{2,3}$-edge

, Authors: Sheng-Yu Wang, Jun-Rong Zhang, Meiyuan Guo, Weijie Hua
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-56gvk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Open-chain thiamine analogues as potent inhibitors of thiamine pyrophosphate (TPP)-dependent enzymes

, Authors: Alex H. Y. Chan, Terence C. S. Ho, Finian James Leeper
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-4f4hq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Isolation of Hydroxyapatite from Atlantic Salmon Processing Waste Using an Enzyme Cocktail

, Authors: Sarah Boudreau, Sabahudin Hrapovic, Yali Liu, Alfred C. W. Leung, Edmond Lam, Francesca M. Kerton
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-2kl7c-v2
 
Category: Catalysis
,
Working Paper
, Title:

Chemoinformatic Catalyst Selection Methods for the Optimization of Copper-Bis(oxazoline) Mediated, Asymmetric, Vinylogous Mukaiyama Aldol Reactions

, Authors: Casey Olen, Andrew Zahrt, Sean Reilly, Danielle Schultz, Khateeta Emerson, David Candito, Neil Strotman, Scott Denmark
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-q1g81-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantification of Solution-Free Blood Cell Staining by Sorption Kinetics of Romanowsky Stains to Agarose Gels

, Authors: Chae Yun Bae, Hamid Esmaeili, Syed Zamin, Min Jeong Seol, Eunmi Hwang, Suk Kyung Beak, Younghoon Song, Bhuvnesh Bharti, Jangwook Jung
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-7mclf
 
Category: Energy
,
Working Paper
, Title:

Excited State Dynamics of Dibenzothiophene Derivatives

, Authors: Carlos Crespo-Hernández, Cameron A. Griffith, Sarah E. Krul, Sean J. Hoehn, Erqian Mao, Grace Sleyko
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-kwwr2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Using GPT-4 in Parameter Selection of Materials Informatics: Improving Predictive Accuracy Amidst Data Scarcity and 'Ugly Duckling' Dilemma

, Authors: Kan Hatakeyama-Sato, Seigo Watanabe, Naoki Yamane, Yasuhiko Igarashi, Kenichi Oyaizu
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-f9lxl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ni-catalyzed enantio- stereoselective synthesis of chiral chromans with quaternary allylic siloxanes and their antitumor activity

, Authors: Guodu Liu, Tao Zhang, Rongrong Lv, Yuxue Cao, Liying Zheng, Yaping Cheng, Jian Yang, Shaofang Zhou
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-bjd3r
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dissolution-limited reactions in solid-state synthesis

, Authors: Tetsuya Yamamoto, Koji Kubota, Hajime Ito
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-0w74n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Catalysis distillation neural network for the few-shot open catalyst challenge

, Authors: Bowen Deng
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-94zd8
 
Category: Catalysis
,
Working Paper
, Title:

Dissipation Lifetime of Catalysis as a Dynamical System

, Authors: Hideshi Ooka, Marie E. Wintzer, Hirokazu Komatsu, Kiyohiro Adachi, Ailong Li, Shuang Kong, Daisuke Hashizume, Atsushi Mochizuki, Ryuhei Nakamura
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-7w3gk
 
Category: Materials Chemistry
,
Review
, Title:

Biobased silicon and biobased silica: two production routes whose time has come

, Authors: Rosaria Ciriminna, Richard M. Laine, Mario Pagliaro
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-qvz8z
 
Category: Catalysis
,
Working Paper
, Title:

The Role of Xantphos in forming an Elusive dirhodium-η1-allyl Intermediate in a Rh(II)-Catalyzed Allylic Alkylation: A Combined Computational and Experimental Study

, Authors: Anubhav Goswami, Romin Gogoi, Arpita Panda, Aakash Chandresh Sheth, Garima Jindal
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-ksf8p-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antimicrobial activity of self-assembled structures formed by protected amino acids

, Authors: Nidhi Gour, Haren Gosai, Monisha Patel, Ajay Patel, Akshar Vaishnani
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-kh12l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Specificity of thermal stability and reactivity of two-dimensional layered Cu-Fe sulfide - Mg-based hydroxide compounds (valleriites)

, Authors: Maxim Likhatski, Roman Borisov, Olga Fetisova, Anastasia Ivaneeva, Denis Karpov, Evgeny Tomashevich, Anton Karacharov, Sergey Vorobyev, Elena Mazurova, Yuri Mikhlin
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-3rzs3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

, Authors: Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-br1h5
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Selectivity Control of the Ligand Exchange at Carbon in α-Metallated Ylides as Route to Ketenyl Anions

, Authors: Felix Krischer, Mike Jörges, Tsz-Fai Leung, Heidar Darmandeh, Viktoria H. Gessner
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-tmg4m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rose Bengal Promoted Catalytic Amyloid-β Oxygenation via Sono-Activation

, Authors: Wataru Atsumi, Keiichi Kawabata, Mina Yamane, Miku Oi, Harunobu Mitsunuma, Youhei Sohma, Yukiko Hori, Taisuke Tomita, Motomu Kanai
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-6kdlb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electrostatic Potential Maps on Molecular Surfaces Using Least Squares Reconstruction

, Authors: Alexander Boschitsch, marcia fenley
Version undefined posted 30 May 2023
Posted
May 30, 2023
10.26434/chemrxiv-2023-z3bkm-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High Throughput Metabolomics using 96-plex Isotope Tagging

, Authors: Michael Armbruster, Scott Grady, Kevin Cho, Gary Patti, Benjamin Bythell, Christopher Arnatt, James Edwards
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-zrjth
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unveiling the UV photofragmentation pathways of dimethyl disulfide initiated by a Rydberg excitation

, Authors: Varun Rishi, Neil Cole-Filipiak, Krupa Ramasesha, Laura M. McCaslin
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-bnj1b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of solvation on the GW quasiparticle spectra of molecules

, Authors: Jacob Clary, Mauro Del Ben, Ravishankar Sundararaman, Derek Vigil-Fowler
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-6zlbh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Core-Ionization Spectrum of Liquid Water

, Authors: Sourav Dey, Sarai Folkestad, Alexander Paul, Henrik Koch, Anna Krylov
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-nm4vk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

, Authors: Josefine Hvarregaard Andersen, Christof Hättig, Sonia Coriani, Petr Stepanek
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-p3bh1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development and hydrodynamic characterization of a modular mini-plant photoreactor

, Authors: Florian Gaulhofer, Markus Metzger, Alexander Peschl, Dirk Ziegenbalg
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-d6sdv-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

“Matthew Effect in Aggregate Emission”: General Design Strategy of Fluorogenic Bioorthogonal Nanoprobes with Ultrahigh Emission Enhancement

, Authors: Shinsuke Segawa, Xinwen Ou, Tianruo Shen, Tomohiro Ryu, Yuki Ishii, Herman Sung, Ian Williams, Ryan Kwok, Ken Onda, Kiyoshi Miyata, Xuewen He, Xiaogang Liu, Ben Zhong Tang
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-0tz14
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Aggregation characteristics of non-aromatic polar amino acids and its association to amyloids

, Authors: Nidhi Gour, Ankita Jaiswal, , Monisha Patel, Neeraja Revi, Aravind Rengan, Sandeep Verma
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-9lk05-v3
 
Category: Catalysis
,
Working Paper
, Title:

Single Atom Catalysis in aqueous conditions: enhanced interfacial water dissociation on a Fe-porphyrin graphene defect

, Authors: Laura Scalfi, Maximilian R. Becker, Roland R. Netz, Marie-Laure Bocquet
Version undefined posted 31 May 2023
Posted
May 31, 2023
10.26434/chemrxiv-2023-31hbx
 
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