Archive | Cambridge Open Engage

Version undefined posted 01 May 2023

Role of Media in Social Change

Deb Raj Aryal

Posted

May 01, 2023

10.33774/coe-2023-88p04

Marijke Breuning, Seyma Akyol

Open Access: Benefits and Pitfalls for Political Scientists

Version undefined posted 01 May 2023

Posted

May 01, 2023

10.33774/apsa-2023-c310b

Batuhan Bal, Bertan Ozdogru, Dan Thien Nguyen, Zheng Li, Vijayakumar Murugesan, Ömer Özgür Çapraz

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

10.26434/chemrxiv-2023-vn939-v2

Posted

May 02, 2023

Pawel Lorkiewicz, Zhengzhi Xie, Jin Chen, Hong Gao, Rachel Keith, Aruni Bhatnagar, Sanjay Srivastava

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

10.26434/chemrxiv-2022-pjkg3-v2

Posted

May 02, 2023

Nicolas Castel, François-Xavier Coudert

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

10.26434/chemrxiv-2023-d2wxz-v3

Posted

May 02, 2023

Hanna Oher, André Severo Pereira Gomes, Richard E. Wilson, David D. Schnaars, Valérie Vallet

How does bending the uranyl unit influence its spectroscopy and luminescence

10.26434/chemrxiv-2023-m3spw-v2

Posted

May 02, 2023

Victor Kwan, Pranav Ballaney, Titiksha Titiksha, Styliani Consta

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

10.26434/chemrxiv-2023-p3188-v3

Posted

May 02, 2023

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

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

10.26434/chemrxiv-2023-1k3bw

Posted

May 02, 2023

Veronika Poltavets, Mirosław Krawczyk, Ganna Maslak, Olga Abraimova, Martin Jönsson-Niedziółka

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

10.26434/chemrxiv-2023-bgs62

Posted

May 02, 2023

Jie Chen, Hengrui Zhang, Carolin Wahl, Wei Liu, Chad Mirkin, Vinayak Dravid, Daniel Apley, Wei Chen

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

10.26434/chemrxiv-2023-38666

Posted

May 02, 2023

Albert Sabadell-Rendón, Kamila Kaźmierczak, Santiago Morandi, Florian Euzenat, Daniel Curulla-Ferré, Núria López

Automated Multiscale Universal Simulation Environment

10.26434/chemrxiv-2023-zms3n

Posted

May 02, 2023

Lin Yuan, Aikifa Raza, Dimitrios Kyritsis, Hongbo Zeng, TieJun Zhang

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

10.26434/chemrxiv-2023-w9c0z

Posted

May 02, 2023

Xiaobing Chen, Steven Roeters, Francis Cavanna, José Alvarado, Carlos Baiz

Crowding alters F-actin secondary structure and hydration

10.26434/chemrxiv-2023-b88nb

Posted

May 02, 2023

Ramon Alain Miranda-Quintana, Lexin Chen, Jens Smiatek

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

10.26434/chemrxiv-2023-33l70

Posted

May 02, 2023

Amanda Tallon, Yingrong Xu, Graham West, Christopher am Ende, Joseph Fox

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

10.26434/chemrxiv-2023-w0p5m

Posted

May 02, 2023

Sayed El-Refaei, Patrícia Russo, Thorsten Schultz, Zhe-Ning Chen, Patrick Amsalem, Norbert Koch, Nicola Pinna

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

10.26434/chemrxiv-2023-bhl32

Posted

May 02, 2023

Rosa M. Espinosa-Marzal, Zachary A. H. Goodwin, Xuhui Zhang, Qianlu Zheng

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

10.26434/chemrxiv-2023-pjf8t

Posted

May 02, 2023

Ravipas Aphikulvanich, Natapol Pornputtapong, Duangdao Wichadakul

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

10.26434/chemrxiv-2023-lv2m1

Posted

May 02, 2023

Yihuan Lai, Arjun Halder, Jaehwan Kim, Thomas Hicks, Phillip Milner

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

10.26434/chemrxiv-2023-vd6gz

Posted

May 02, 2023

Rebekah Duke, Vinayak Bhat, Parker Sornberger, Susan Odom, Chad Risko

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

10.26434/chemrxiv-2023-t8v3m

Posted

May 02, 2023

Tianmu Yuan, Maria Grazia De Angelis, Lev Sarkisov

Simple lattice model explains equilibrium separation phenomena in glassy polymers

10.26434/chemrxiv-2023-wbzpt

Posted

May 02, 2023

Sètuhn Jimaja, Andrea Belluati, Robert J. Chadwick, Christopher Glynn, Mohamed Chami, Dominic Happel, Chao Guo, Harald Kolmar, Nico Bruns

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

10.26434/chemrxiv-2023-c3nhg

Posted

May 02, 2023

Takafumi Kasai, Kyohhei Fujita, Toru Komatsu, Tasuku Ueno, Ryosuke Kojima, Kenjiro Hanaoka, Yasuteru Urano

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

10.26434/chemrxiv-2023-k3r73

Posted

May 02, 2023

Jason Dutton, Jason Bennetts, Lachlan Barwise, Lachlan Sharp-Bucknall, Keith White, Conor Hogan

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

10.26434/chemrxiv-2023-zltxf

Posted

May 02, 2023

Deepta Chattapadhyay, Akin Aydogan, Katarzyna Doktor, Arunava Maity, Jiun Wei Wu, Quentin Michaudel

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

10.26434/chemrxiv-2023-9r9w1

Posted

May 02, 2023

Mingyu Jeon, Minhyuk Kim, Joon-Seok Lee, Honghui Kim, Seon-Jin Choi, Hoi Ri Moon, Jihan Kim

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

10.26434/chemrxiv-2023-dlv5t

Posted

May 02, 2023

Syeda Amna Arshi, Manisha Chauhan, Amit Sharma

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

10.26434/chemrxiv-2023-58sfj-v3

Posted

May 02, 2023

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

Rahul Sharma, Amit Patel

10.26434/chemrxiv-2023-lwrsl

Posted

May 02, 2023

Se Jong Kim, Eun Ji Hong, Nuri Kim, Nuri Kim, Dong Won Lee, Jeung Gon Kim

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

10.26434/chemrxiv-2023-dhpw2-v2

Posted

May 03, 2023

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

Ikechukwu Udema

10.26434/chemrxiv-2023-sh0bx

Posted

May 03, 2023

Xiangtang Li, Hang Hu, Julia Laskin

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

10.26434/chemrxiv-2023-tldbh

Posted

May 03, 2023

Khalil Hussain, Ricoveer Shergill, Hisham Hamzah, Mark Yeoman, Bhavik Patel

Exploring different carbon allotrope thermoplastic composites for electrochemical sensing

10.26434/chemrxiv-2022-l6xb3-v2

Posted

May 03, 2023

Irina Osadchuk, Hanna-Eliisa Luts, Karolis Norvaisa, Victor Borovkov, Mathias Senge

Critical theoretical analysis of supramolecular chirogenesis in a sterically hindered porphyrin

10.26434/chemrxiv-2023-nkggc

Posted

May 03, 2023

Alex M. Maldonado, Igor Poltavsky, Valentin Vassilev-Galindo, Alexandre Tkatchenko, John A. Keith

Modeling molecular ensembles with gradient-domain machine learning force fields

10.26434/chemrxiv-2023-wdd1r-v2

Posted

May 03, 2023

Sunanda Panda, Ayusman Chiranjibi, Devesh Awasthi, Anakuthil Anoop

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

10.26434/chemrxiv-2023-hfcl7-v2

Posted

May 03, 2023

Guanqi Qiu, Peter Richard Schreiner

The Intrinsic Barrier Width and its Role in Chemical Reactivity

10.26434/chemrxiv-2023-sfc7c

Posted

May 03, 2023

Javier A. Cabeza, Felipe Garcia, Pablo García-Álvarez, Rubén García-Soriano

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

10.26434/chemrxiv-2023-db3rm

Posted

May 03, 2023

Cesar de Oliveira, Karl Leswing, Shulu Feng, Rene Kanters, Robert Abel, Sathesh Bhat

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

10.26434/chemrxiv-2023-vv5cq

Posted

May 03, 2023

Oleksii Zhelavskyi, Yin-Jia Jhang, Pavel Nagorny

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

10.26434/chemrxiv-2023-05bnl

Posted

May 03, 2023

Jingjun Huang, Thomas Keenan, Francois Richard, Jingru Lu, Sarah Jenny, Alexandre Jean, Stellios Arseniyadis, David Leitch

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

10.26434/chemrxiv-2023-0xbh5

Posted

May 03, 2023

Scott Danielsen, Alexander Semenov, Michael Rubinstein

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

10.26434/chemrxiv-2023-1hz22

Posted

May 03, 2023

Julian Grundler, Kwangsoo Shin, Hee-Won Suh, Chang-Hee Whang, W. Mark Saltzman

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

10.26434/chemrxiv-2023-s1460

Posted

May 03, 2023

Rin Seki, Hikaru Takaya, Yoshiaki Nakao

Reductive C–O Silylation by Rhodium/Lanthanum Cooperative Catalysis

10.26434/chemrxiv-2023-334xx

Posted

May 03, 2023

Tsukasa Abe, Naoki Sanada, Keisuke Takeuchi, Atsushi Okazawa, Shuichi Hiraoka

Assembly of six types of heteroleptic Pd2L4 cages under kinetic control

10.26434/chemrxiv-2023-hht0b

Posted

May 03, 2023

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

Rene Vernon

10.26434/chemrxiv-2023-gx7rw

Posted

May 03, 2023

Electron configurations and the group 3 question

Rene Vernon

10.26434/chemrxiv-2023-lglgb

Posted

May 03, 2023

Michael Alverson, Sterling Baird, Ryan Murdock, (Enoch) Sin-Hang Ho, Jeremy Johnson, Taylor Sparks

Generative adversarial networks and diffusion models in material discovery

10.26434/chemrxiv-2022-6l4pm-v2

Posted

May 03, 2023

Krister Engedal Johannessen, Martin Amund Langaas Johansen, Rune F. Einrem, Laura McCormick McPherson, Abraham B. Alemayehu, Sergey Borisov, Abhik Ghosh

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

10.26434/chemrxiv-2023-zfkpj

Posted

May 03, 2023

Joshua Owoyemi, Nazim Medzhidov

SmilesFormer: Language Model for Molecular Design

10.26434/chemrxiv-2023-m1gj4

Posted

May 03, 2023

Dimitris Korovesis, Hester Beard, Vanessa Gaspar, Suyuan Chen, Rene Zahedi, Steven Verhelst

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

10.26434/chemrxiv-2023-fvrjl

Posted

May 04, 2023

Yisong Wang, Zepeng Zhang, Yan Xu

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

10.26434/chemrxiv-2023-cfjw4

Posted

May 04, 2023

Philipp Gabriel, Jianing Liu, Franziska Staab, Rene Streubel, Matthias Miertz, Karsten Durst, Oliver Gutfleisch, Stephan Barcikowski, Anna Rosa Ziefuß

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

10.26434/chemrxiv-2023-g56vc

Posted

May 04, 2023

Tarek Scheele, Tim Neudecker

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

10.26434/chemrxiv-2023-nrgnw

Posted

May 04, 2023

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

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

10.26434/chemrxiv-2023-fcddk

Posted

May 04, 2023

Velabo Mdluli, Dan Lehnherr, Yu-hong Lam, Mohammad T. Chaudhry, Justin A. Newman, Jimmy O. DaSilva, Erik L. Regalado

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

10.26434/chemrxiv-2023-f7d2q

Posted

May 04, 2023

Minmin Shi, Xinhui Kou, Jingjing Li, Jiwen Hui, Xiaowu Wang

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

10.26434/chemrxiv-2023-rrxpw

Posted

May 04, 2023

Ji Liu, Rita Mullins, Hongliang Lu, David Wei Zhang, Michael Nolan

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

10.26434/chemrxiv-2022-4ppf0-v2

Posted

May 04, 2023

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

Gen Hayase

10.26434/chemrxiv-2023-ctwd7-v2

Posted

May 04, 2023

Nicolas Mazzella, Mariem Fadhlaoui, Aurélie Moreira, Soizic Morin

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

10.26434/chemrxiv-2022-7cjgc-v4

Posted

May 04, 2023

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Host Dynamics under General-Purpose Force Fields

10.26434/chemrxiv-2023-fcnb1-v2

Posted

May 04, 2023

Aya Abousrafa, Mary Katebah, Patrick Linke, Mamoun Al-Rawashdeh, Timothy Jacobs

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

10.26434/chemrxiv-2023-q988s

Posted

May 04, 2023

Xining Chen, Mark Andrews

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

10.26434/chemrxiv-2023-545nv-v2

Posted

May 04, 2023

Lu Qiu, Zijian Chen, Jintong Wu, Guangjian Zeng, Xiang Liu, Kunkun Liu, Shi-jian Su, Joachim Loos, Tao Wen

Heterogeneous Polymeric Matrix Induced Room-temperature Phosphorescence

10.26434/chemrxiv-2023-m1cm1

Posted

May 04, 2023

Geemi P. Wellawatte, Glen M. Hocky, Andrew D. White

Neural potentials of proteins extrapolate beyond training data

10.26434/chemrxiv-2022-41f04-v3

Posted

May 04, 2023

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

Jiahao Ye, Jin-Chong Tan

10.26434/chemrxiv-2023-w2p81-v2

Posted

May 04, 2023

Martin Vondrák, Karsten Reuter, Johannes T. Margraf

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

10.26434/chemrxiv-2023-n0dxz

Posted

May 04, 2023

Mingyu Jeon, Ohmin Kwon, Jihan Kim

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

10.26434/chemrxiv-2023-7mm1f

Posted

May 04, 2023

Aslıhan Hepguler, Pelin Ulukan, Saron Catak

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

10.26434/chemrxiv-2023-32k8h

Posted

May 04, 2023

jean baptiste fleury, sean moro, virginie faure, xavier le guevel

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

10.26434/chemrxiv-2023-tmlt3

Posted

May 04, 2023

Adrian Gordon, Jason Goodpaster

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

10.26434/chemrxiv-2023-bz2sr

Posted

May 04, 2023

Quin Hu, Andrew Johannesen, Daniel Graham, Jason Goodpaster

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

10.26434/chemrxiv-2023-13cv6

Posted

May 04, 2023

Candidate Quality, Incumbency, and Election Outcomes in the United States

Kevin DeLuca

Posted

May 04, 2023

10.33774/apsa-2023-pg9ln

Pietro Sacchi, Sarah Wright, Petros Neoptolemou, Giulio I. Lampronti, Ashwin K. Rajagopalan, Weronika Kras, Caitlin L. Evans, Paul Hodgkinson, Aurora J. Cruz-Cabeza

Disappearing Polymorphs Reappear in the Mill: The Case of Ritonavir

10.26434/chemrxiv-2023-gz7kb

Posted

May 04, 2023

Mudasir Ahmad Yatoo, Faiza Habib, Akhtar Hussain Malik, Mohsin Jahan Qazi, Sharique Ahmad, Mohd Azhardin Ganayee, Zubair Ahmad

A Critical Review on Materials for Solid Oxide Fuel Cell Components

10.26434/chemrxiv-2023-txrf8

Posted

May 04, 2023

Zisheng Zhang, Ive Hermans, Anastassia N. Alexandrova

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

10.26434/chemrxiv-2023-bw2rm

Posted

May 04, 2023

Timothy Myers, Marc Calvo-Schwarzwalder, Abel Valverde, Alba Cabrera-Codony, Maria Aguareles

Scale Up of Adsorption Column Experiments

Posted

May 04, 2023

10.33774/miir-2023-cxpt6

Swarupa Chatterjee, Eva Krolis, Robert Molenaar, Mireille Claessens, Christian Blum

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

10.26434/chemrxiv-2023-c5mfj

Posted

May 05, 2023

Bela B. Berking, Georgia Poulladofonou, Dimitrios Karagrigoriou, Daniela A. Wilson, Kevin Neumann

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

10.26434/chemrxiv-2023-d5d3r

Posted

May 05, 2023

Ye Lin, Tristan von Münchow, Lutz Ackermann

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

10.26434/chemrxiv-2023-7g4z2

Posted

May 05, 2023

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

Pragadeeshwara Rao R

10.26434/chemrxiv-2023-900l3

Posted

May 05, 2023

Peng Yu, Wen Zhang, Song Lin

Enantioselective radical cascade cyclization via Ti-catalyzed redox relay

10.26434/chemrxiv-2023-v69tq

Posted

May 05, 2023

Morten Weiss, Roland Marschall

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

10.26434/chemrxiv-2023-tgc4v-v2

Posted

May 05, 2023

Fernando Auria-Luna, Eugenia Marqués-López, M. Concepción Gimeno, Juan V. Alegre-Requena, Raquel P. Herrera

Understanding chiral proton organocatalysis using cinchonium derivatives

10.26434/chemrxiv-2023-8jzsp

Posted

May 05, 2023

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

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

10.26434/chemrxiv-2023-8r2w6

Posted

May 05, 2023

Geometric Series with Binomial Coefficients: A New Approach

Chinnaraji Annamalai

Posted

May 05, 2023

10.33774/coe-2023-ss3m8

Melike Saglam, Nele Paasch, Anna Lena Horns, Markus Weidner, René Bachmann

1H NMR metabolic profiling for the differentiation of fish species

10.26434/chemrxiv-2023-r2m12

Posted

May 05, 2023

Aditya Nandy, Michael Taylor, Heather Kulik

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

10.26434/chemrxiv-2023-rpqv6

Posted

May 05, 2023

Hemant Kumar, Pritam Mahawar, Vivek Kumar Singh, Pratima Shukla, Prakash Chandra Joshi, Nagendran Selvarajan

Low-valent main group catalysis under ambient conditions

10.26434/chemrxiv-2023-p4rn7

Posted

May 05, 2023

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

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

10.26434/chemrxiv-2023-7pmp2

Posted

May 05, 2023

Audrey Crom, Kate Holley, Jeremy Feldblyum

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

10.26434/chemrxiv-2023-9tmfh

Posted

May 05, 2023

Augustin Malandain, Maxime Molins, Alexandre Hauwelle, Alex Talbot, Olivier Loreau, Timothée D'Anfray, Sébastien Goutal, Nicolas Tournier, Frédéric Taran, Fabien Caillé, Davide Audisio

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

10.26434/chemrxiv-2023-7cf9d

Posted

May 05, 2023

Steven Lindner, Ivor Lončarić, Lovro Vrček, Maite Alducin, J. I. Juaristi, Peter Saalfrank

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

10.26434/chemrxiv-2023-34g9n

Posted

May 05, 2023

Deedar Nabi, Aaron J. Beck, Eric P. Achterberg

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

10.26434/chemrxiv-2023-rpcn4

Posted

May 05, 2023

Jayden Mckinnon, Heloisa Milioli, Carley Purcell, Christine Chaffer, Bishoy Wadie, Theodore Alexandrov, Todd Mitchell, Shane Ellis

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

10.26434/chemrxiv-2023-sptss

Posted

May 05, 2023

Patrick Melix, Randall Q. Snurr

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

10.26434/chemrxiv-2023-ghbpv

Posted

May 05, 2023

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

Optically enhanced solid-state 1H NMR spectroscopy

10.26434/chemrxiv-2023-gdmxs

Posted

May 05, 2023

Rushikesh Patel, Ajay Kumar, Kiran Bharat Lokhande, Mrudula Joshi, Kratika Khunteta, Jayanta K. pal, Prof. Nilesh Kumar Sharma

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

10.26434/chemrxiv-2023-dp5kt-v2

Posted

May 05, 2023

The Influence of Biased Local Newspaper Endorsements

Kevin DeLuca

Posted

May 05, 2023

10.33774/apsa-2023-bvx5v

Simon Lambert, Kristin Bartik, Ivan Jabin

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

10.26434/chemrxiv-2023-x4rhj

Posted

May 08, 2023

Pooja Vadhva, Adam Boyce, Anisha Patel, Paul Shearing, Gregory Offer, Alexander Rettie

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

10.26434/chemrxiv-2023-zq6zb

Posted

May 08, 2023

Vyshnavi Vennelakanti, Michael Taylor, Aditya Nandy, Chenru Duan, Heather Kulik

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

10.26434/chemrxiv-2023-kqbhs

Posted

May 08, 2023

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

Yuto Suga, Yusuke Sunada

10.26434/chemrxiv-2023-d7jfc

Posted

May 08, 2023

Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato

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

10.26434/chemrxiv-2023-pqtpd

Posted

May 08, 2023

Bjarne Kreitz, Patrick Lott, Andrew J. Medford, Felix Studt, Olaf Deutschmann, C. Franklin Goldsmith

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

10.26434/chemrxiv-2023-hnb4l

Posted

May 08, 2023

Krishanthi Weerasinghe, Lichang Wang

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

10.26434/chemrxiv-2023-pjg54-v2

Posted

May 08, 2023

Yuxuan Ge, Fan Rong, Yujia Lu, Zixin Wang, Jinyu Liu, Junsheng Chen, Wei Li, Yin Wang

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

10.26434/chemrxiv-2023-v9vsf

Posted

May 08, 2023

Unmesh Mondal, Ivan Girotto, Ali Hassanali, Prasenjit Ghosh

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

10.26434/chemrxiv-2023-b1nr2

Posted

May 08, 2023

Zhi-Jiang Jiang, Dawei Xu, Jiakai Lu, Jianfei Bai, Bencan Tang, Jia Chen, Zhanghua Gao

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

10.26434/chemrxiv-2023-2dfrv-v2

Posted

May 08, 2023

Aliakbar Mohammadlou, Chetan Joshi, Brendyn Smith, Li Zheng, Virginia Canestraight, Saeedeh Torabikohlbouni, Maryamdokht Taimoory, Stephanie Corio, Babak Borhan, Richard Staples, Mathew Vetticatt, William Wulff

A Lewis Acid-Controlled Enantiodivergent Epoxidation

10.26434/chemrxiv-2023-cdpqb

Posted

May 08, 2023

Steven G. Dannenberg, Rory Waterman

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

10.26434/chemrxiv-2023-w44vg

Posted

May 08, 2023

Jingqi Wang, Jiapeng Liu, Hongshuai Wang, Guolin Ke, Linfeng Zhang, Jianzhong Wu, Zhifeng Gao, Diannan Lu

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

10.26434/chemrxiv-2023-v9jwh-v2

Posted

May 08, 2023

Sophia Weng, Wei Lun Toh, Yogesh Surendranath

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

10.26434/chemrxiv-2023-cxzcz

Posted

May 08, 2023

Campbell Andersen, Dylan W. Domaille

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

10.26434/chemrxiv-2023-k4vl8

Posted

May 08, 2023

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

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

10.26434/chemrxiv-2023-6vmqd

Posted

May 08, 2023

Anna Rosa Ziefuss, Rene Streubel, Philipp Gabriel, Florian Eibl, Stephan Barcikowski

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

10.26434/chemrxiv-2023-m977f

Posted

May 08, 2023

Ayesha Murtaza, Zia ulhaq, Bahareh Shirinfar, Sadia Rani, Samina Aslam, Guilherme M. Martins, Nisar Ahmed

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

10.26434/chemrxiv-2023-kmb19-v2

Posted

May 08, 2023

Kento Oshida, Kang Yuan, Yukari Yamazaki, Rio Tsukimura, Xiongjie Jin, Kyoko Nozaki

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

10.26434/chemrxiv-2023-vjn0d

Posted

May 08, 2023

Dmitri Cordova, Kenneth Chua, Rebecca Huynh, Toshihiro Aoki, Maxx Arguilla

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

10.26434/chemrxiv-2023-mw9cf

Posted

May 08, 2023

Stefan Stanescu, Dana Stanescu, Adam Hitchcock

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

10.26434/chemrxiv-2023-sgjbr-v2

Posted

May 08, 2023

Kobi Felton, Lukas Rasßpe-Lange, Jan Rittig, Kai Leonhard, Alexander Mitsos, Julian Meyer-Kirschner, Carsten Knösche, Alexei Lapkin

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

10.26434/chemrxiv-2023-j1z06

Posted

May 08, 2023

Michael Land, Justin Lomax, Sean Barry

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

10.26434/chemrxiv-2023-f5gck

Posted

May 08, 2023

Yifan Quan, Manoj V. H. Subramanya, Yifu Ouyang, Michael Mardini, Thierry Dubroca, Stephen Hill, Robert G. Griffin

Coherent Dynamic Nuclear Polarization using Chirped Pulses

10.26434/chemrxiv-2023-c8gpf

Posted

May 08, 2023

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

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

10.26434/chemrxiv-2023-wgwn7

Posted

May 08, 2023

Subhajit Saha, Sudipta Khamurai, Rajib Moi, Anakuthil Anoop, Vladimir Chernyshev, Debamalya Banerjee, Kumar Biradha

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

10.26434/chemrxiv-2023-8gd8z

Posted

May 08, 2023

Yueliang Yao, Yuen Cheong Tse, Samuel Kin-Man Lai, Yixiang Shi, Kam-Hung Low, Ho Yu Au-Yeung

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

10.26434/chemrxiv-2023-jm9nw

Posted

May 08, 2023

Souleymane Coulibaly, Ablo Evrard, Amit Kumar, Drissa Sissouma

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

10.26434/chemrxiv-2023-trm05-v3

Posted

May 08, 2023

Jason Dutton, Tania _, Marcus Sceney, Lachlan Barwise, Keith White

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

10.26434/chemrxiv-2023-g93l7

Posted

May 08, 2023

The African Union's Policy Capacity in the Governance of African Irregular Migration

R. Mireille Manga Edimo

Posted

May 08, 2023

10.33774/apsa-2023-l0jnn

2021-2022 eJobs Report: the Political Science Job Market

Erin McGrath, Ana Diaz

Posted

May 08, 2023

10.33774/apsa-2023-ftmg7

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

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

10.26434/chemrxiv-2023-dd1hc-v2

Posted

May 09, 2023

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

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

10.26434/chemrxiv-2023-hs774

Posted

May 09, 2023

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

Design rules for obtaining narrow luminescence from semiconductors made in solution

10.26434/chemrxiv-2023-r3f3x-v2

Posted

May 09, 2023

Christian M. Clausen, Olga A. Krysiak, Lars Banko, Jack K. Pedersen, Wolfgang Schuhmann, Alfred Ludwig, Jan Rossmeisl

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

10.26434/chemrxiv-2023-szl7b

Posted

May 09, 2023

Fiammetta Di Marco, Gabriele Blümel, Constantin Blöchl, Manfred Wuhrer, Christian G. Huber

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

10.26434/chemrxiv-2023-flm12

Posted

May 09, 2023

Julen Aduriz-Arrizabalaga, José M. Mercero, David De Sancho, Xabier López

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

10.26434/chemrxiv-2023-2chk1

Posted

May 09, 2023

Igor d'Anciães Almeida Silva, Ettore Bartalucci, Carsten Bolm, Thomas Wiegand

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

10.26434/chemrxiv-2023-hmthq

Posted

May 09, 2023

Paige Moncure, Jill Millstone, Jennifer Laaser

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

10.26434/chemrxiv-2023-8s33h

Posted

May 09, 2023

Lin Fu, Pengcai Liu, Rui Xue, Xiao-Yu Tang, Jiawen Cao, Ze-Fan Yao, Yuchao Liu, Shouke Yan, Xiao-Ye Wang

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

10.26434/chemrxiv-2023-2vvgx

Posted

May 09, 2023

Natalia Wojas, Eric Tyrode, Robert Corkery, Marie Ernstsson, Viveca Wallqvist, Mikael Järn, Agne Swerin, Joachim Schoelkopf, Patrick A. C. Gane, Per Claesson

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

10.26434/chemrxiv-2023-snjd9

Posted

May 09, 2023

Alexandra M. Dudzinski, Elias Diesen, Hendrik H. Heenen, Vanessa Jane Bukas, Karsten Reuter

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

10.26434/chemrxiv-2023-0jq0h

Posted

May 09, 2023

Elham Mazarei, Christopher Penschke, Peter Saalfrank

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

10.26434/chemrxiv-2023-q8v5s-v3

Posted

May 10, 2023

Joseph H. Holbrook, Emily R. Sekera, Arbil Lopez, Brian D. Fries, Fernando Tobias, Kubra Akkaya, Maria M. Mihaylova, Amanda B. Hummon

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

10.26434/chemrxiv-2023-qw4q6-v2

Posted

May 10, 2023

Michael Statt, Brian A. Rohr, Kris S. Brown, Dan Guevarra, Jens Strabo Hummelshøj, Linda Hung, abraham anapolsky, John Gregoire, Santosh Suram

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

10.26434/chemrxiv-2023-z877v-v2

Posted

May 10, 2023

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

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

10.26434/chemrxiv-2022-332f2-v3

Posted

May 10, 2023

Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay

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

10.26434/chemrxiv-2023-6bdkz-v4

Posted

May 10, 2023

Noah Lewis, Ryan Bisbey, Karl Westendorff, Alexander Soudackov, Yogesh Surendranath

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

10.26434/chemrxiv-2023-lc7d9-v2

Posted

May 10, 2023

Lei Han, Yucui Zhang, Baojian Huang, Xuhui Bian

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

10.26434/chemrxiv-2022-2s6hm-v2

Posted

May 10, 2023

Nicolas Schlegel, Baiyu Wang, Olivia Aalling-Frederiksen, Damin Zhang, Etienne Berner, Rebecca Pittkowski, Kirsten Marie Ørnsbjerg Jensen, Matthias Arenz

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

10.26434/chemrxiv-2023-12cdx-v2

Posted

May 10, 2023

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

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

10.26434/chemrxiv-2023-6bhsx

Posted

May 10, 2023

Shoji Iguchi, Yuki Ikeda, Shimpei Naniwa, Tsunehiro Tanaka, Kentaro Teramura

AgFe dual cocatalyst for selective conversion of CO2 using K2YTa5O15 photocatalyst

10.26434/chemrxiv-2023-lwvwn

Posted

May 10, 2023

Marta Tomás Piqueras, Holly Howe, Robert Williamson, Barry Blight

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

10.26434/chemrxiv-2023-w4lmg

Posted

May 10, 2023

Arun Moorthy, Edward Erisman, Anthony Kearsley, Yuxue Liang, Edward Sisco, William Wallace

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

10.26434/chemrxiv-2023-b1zk4

Posted

May 10, 2023

Xin Gong, Richard Kramer Campen, Yujin Tong

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

10.26434/chemrxiv-2023-2pj07

Posted

May 10, 2023

Auguste TETENOIRE, Iñaki Juaristi, Maite Alducin

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

10.26434/chemrxiv-2023-tqdfj

Posted

May 10, 2023

Travis Ferguson, Hans-Peter Loock

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

10.26434/chemrxiv-2023-qtzzd

Posted

May 10, 2023

Yavuz Ekincioğlu, Abdullah KEPCEOĞLU

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

10.26434/chemrxiv-2023-n6xsl

Posted

May 10, 2023

Amal Vijay, Venkata Sai Sreyas Adury, Arnab Mukherjee

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

10.26434/chemrxiv-2023-xjth6

Posted

May 10, 2023

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

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

10.26434/chemrxiv-2023-cghv4

Posted

May 10, 2023

Andreas Luttens, Israel Cabeza de Vaca, Leonard Sparring, Ulf Norinder, Jens Carlsson

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

10.26434/chemrxiv-2023-w3x36

Posted

May 10, 2023

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

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

10.26434/chemrxiv-2023-f88g9

Posted

May 10, 2023

Dibyendu Sathapat, Mainak Das, Manik Das, Uttam Kumar Das, Soumik Laha, Partha Pratim Roy, Bidhan Chandra Samanta, Amrita Pathak, Arijit Bag, Tithi Maity

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

10.26434/chemrxiv-2023-qvv8n

Posted

May 10, 2023

María Victoria Gil, Kevin Maik Jablonka, Susana García, Covadonga Pevida, Berend Smit

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

10.26434/chemrxiv-2023-xl3vr

Posted

May 10, 2023

Melanie Odenkirk, Guozhi Zhang, Michael Marty

Do Nanodisc Assembly Conditions Affect Natural Lipid Uptake?

10.26434/chemrxiv-2023-vd2d2

Posted

May 10, 2023

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

Wei Zhang, Nicola Pinna

10.26434/chemrxiv-2023-415s5

Posted

May 10, 2023

Karl Normak, Marcell Papp, Michael Ullmann, Carolina Paganini, Mauro Manno, Antonella Bongiovanni, Paolo Bergese, Paolo Arosio

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

10.26434/chemrxiv-2023-mq843

Posted

May 10, 2023

Jessica Freeze, Victor Batista

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

10.26434/chemrxiv-2023-rcbx6

Posted

May 10, 2023

E.J. Fagan, Sean Theriault

The Partisan Dimensions of Earmarking in the U.S. House of Representatives

Posted

May 10, 2023

10.33774/apsa-2023-dt5wg

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

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

10.26434/chemrxiv-2023-lczzd

Posted

May 11, 2023

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

Yumiao Ma

10.26434/chemrxiv-2022-28rkk-v2

Posted

May 11, 2023

Andreas Schneider, Thomas B. Lystbaek, Daniel Markthaler, Niels Hansen, Bernhard Hauer

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

10.26434/chemrxiv-2023-g5q84

Posted

May 11, 2023

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

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

10.26434/chemrxiv-2023-mvx5c

Posted

May 11, 2023

Kaitlyn Otte, Julie Niklas, Chad Studvick, Andrew Boggiano, John Bacsa, Ivan Popov, Henry La Pierre

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

10.26434/chemrxiv-2023-hc0g0

Posted

May 11, 2023

Pankaj Roy, Santanu Mukherjee

Iridium-Catalyzed Enantioselective Formal α-Allylic Alkylation of Acrylonitrile

10.26434/chemrxiv-2023-807bh

Posted

May 11, 2023

Jia-Bao Wang, Shuai-Shuai Fang, Yu Shen, Xiao-Ting Liu, Ming-Hong Li, Ming Shang

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

10.26434/chemrxiv-2023-j0qh7

Posted

May 11, 2023

Vladimir Motornov, Blanka Klepetarova, Petr Beier

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

10.26434/chemrxiv-2023-mlqb2

Posted

May 11, 2023

Sharada Prasanna Swain, Kankanala Naveen Kumar, V. Ravichandiran

Thiourea catalysts for synthesis of Active Pharmaceutical Ingredients

10.26434/chemrxiv-2023-95cv3

Posted

May 11, 2023

Hui-Qi Ni, Jing-Cheng Dai, Shouliang Yang, Richard Loach, Matthew Chuba, Indrawan McAlpine, Keary Engle

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

10.26434/chemrxiv-2023-qv5bh

Posted

May 11, 2023

Kiran Suresh Kumar, Michael Lang

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

10.26434/chemrxiv-2023-s9shf-v2

Posted

May 11, 2023

Ben Russell, Mario González-Jiménez, Nikita Tukachev, Laure-Anne Hayes, Tajrian Chowdhury, Uroš Javornik, Gregor Mali, Manlio Tassieri, Joy Farnaby, Hans Senn, Klaas Wynne

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

10.26434/chemrxiv-2022-zrbgt-v3

Posted

May 11, 2023

Madeline Ruos, R. Garrison Kinney, Oliver Ring, Abigail Doyle

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

10.26434/chemrxiv-2023-5m85h

Posted

May 11, 2023

Kerem Kaya, Armagan Atsay, Hande Gunduz, Adam Slabon, Yusuf Yagci

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

10.26434/chemrxiv-2023-lrw82

Posted

May 11, 2023

Jose Zuniga, Adolfo Bastida, Alberto Requena

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

10.26434/chemrxiv-2023-5jw30

Posted

May 11, 2023

Ming Fang, Gangam Srikanth Kumar, Qing Lin

Systematic Structural Tuning Yields Hydrazonyl Sultones for Faster Bioorthogonal Protein Modification

10.26434/chemrxiv-2023-25jt9

Posted

May 11, 2023

Chunyang Zhang, Haytham Eraky, Shunquan Tan, Adam Hitchcock, Drew Higgins

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

10.26434/chemrxiv-2023-g2rj1

Posted

May 12, 2023

Denise Lovison, Tobias Berghausen, Sophie Thomas, Jonathan Robson, Markus Drees, Christian Jandl, Patrick Mollik, Dominik Halter, Walter Baratta, Angela Casini

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

10.26434/chemrxiv-2023-c30cg

Posted

May 12, 2023

Natasya Irene Santoso, Stephanie Grace Mᴀʀɪɴɢᴋᴀ, Kelly Nadya, Celine Yeo, Ellen Budiono, Aurelia Catherine, Danita Sherry Kristi, arli aditya parikesit

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

10.26434/chemrxiv-2023-lqlr2

Posted

May 12, 2023

Ryohei Doi, Koki Kajiwara, Taiki Negoro, Kenta Koh, Sensuke Ogoshi

Regioselective C−F Bond Transformations of Silyl Difluoroenolates

10.26434/chemrxiv-2023-tszsc

Posted

May 12, 2023

Xiaoyu Zhang, Qi Sun, Xing Liang, Puzhong Gu, Zhenyu Hu, Xiao Yang, Muxiang Liu, Jia Huang, Guoqing Zu

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

10.26434/chemrxiv-2023-wck4d

Posted

May 12, 2023

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

Yuge Hou, Kaori Sugihara

10.26434/chemrxiv-2023-rl4d9-v2

Posted

May 12, 2023

Rafael Perez, Sujit Bhattacharya, Edgar Acosta

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

10.26434/chemrxiv-2023-8k7pf

Posted

May 12, 2023

Hellen Videa, Antonio J. Martinez-Martinez

Uncoordinated β-Diketiminate Anions: Structural Insights from Caesium Complexes

10.26434/chemrxiv-2023-pb6m1

Posted

May 12, 2023

Rafael Perez, Edgar Acosta

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

10.26434/chemrxiv-2023-3j7dv

Posted

May 12, 2023

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

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

10.26434/chemrxiv-2023-f4k03

Posted

May 12, 2023

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

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

10.26434/chemrxiv-2023-rk8bf

Posted

May 12, 2023

Boyang Ni, Haoying Wang, Huda Khalaf, Vincent Blay-Roger, Douglas R Houston

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

10.26434/chemrxiv-2023-xq4v4

Posted

May 12, 2023

An Alternative Method for the Gamma Function derived from Natural Logarithm and Pi Function

Chinnaraji Annamalai

10.33774/coe-2023-wv4rc-v4

Posted

May 12, 2023

Zishuai Zhang, Benjamin Mowbray, Colin Parkyn, Yongwook Kim, Curtis Berlinguette

Electrolytic cement clinker production sustained through orthogonalization of ion vectors

10.26434/chemrxiv-2023-0zcw9

Posted

May 12, 2023

Patrick Purder, Christian Meyners, Wisely Sugiarto, Jürgen Kolos, Frank Löhr, Jakob Gebel, Thomas Nehls, Volker Dötsch, Frederik Lermyte, Felix Hausch

Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogs

10.26434/chemrxiv-2023-h25dz

Posted

May 12, 2023

Seung-Jae Shin, Aron Walsh, Jamie W. Gittins, Matthias J. Golomb, Alexander C. Forse

Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks

10.26434/chemrxiv-2023-p0wvm

Posted

May 12, 2023

Hanna Baltrukevich, Piia Bartos

RNA-protein complexes and force field polarizability

10.26434/chemrxiv-2022-hvnx1-v2

Posted

May 12, 2023

Xining Chen, Mark Andrews

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

10.26434/chemrxiv-2023-zn6rm

Posted

May 12, 2023

Kuo Hao Lee, Jamie Manning, Jonathan Javitch, Lei Shi

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

10.26434/chemrxiv-2023-6tgkh

Posted

May 12, 2023

Surya Prakash Tiwari, Wei Shi, Samir Budhathoki, James Baker, David Hopkinson, Janice Steckel

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

10.26434/chemrxiv-2023-qs4jw

Posted

May 12, 2023

Justin C. Bui, Éowyn Lucas, Eric W. Lees, Andrew K. Liu, Harry A. Atwater, Chengxiang Xiang, Alexis T. Bell, Adam Z. Weber

Exploring Bipolar Membranes for Electrochemical Carbon Capture

10.26434/chemrxiv-2023-3bv4p

Posted

May 12, 2023

Maximilian Wohlgemuth, Sarah Schmidt, Maike Mayer, Wilm Pickhardt, Sven Graetz, Lars Borchardt

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

10.26434/chemrxiv-2023-rrj7x

Posted

May 12, 2023

Shreyas Wagle, Parul Rathee, Krishna Vippala, Shahar Tevet, Alexander Gordin, Roman Dobrovetsky, Roey Amir

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

10.26434/chemrxiv-2023-t4zgg

Posted

May 12, 2023

Hiroki Umeda, Taka Sawazaki, Masahiro Furuta, Takanobu Suzuki, Shigehiro Kawashima, Harunobu Mitsunuma, Yukiko Hori, Taisuke Tomita, Youhei Sohma, Motomu Kanai

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

10.26434/chemrxiv-2023-6crbr

Posted

May 12, 2023

Shuo Yang, Yannick Geiger, Marc Geerts, Marcel J. Eleveld, Armin Kiani, Sijbren Otto

Chiral Selective Self-Replicators

10.26434/chemrxiv-2023-cxsb8

Posted

May 12, 2023

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

Jun Li, Yang Liu

10.26434/chemrxiv-2022-1jpvc-v2

Posted

May 12, 2023

Marvin Alberts, Teodoro Laino, Alain C. Vaucher

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

10.26434/chemrxiv-2023-5v27f

Posted

May 15, 2023

Eco-friendly fabrication of boron nitride aerogels for multifunctional applications

Samuel Wang

10.26434/chemrxiv-2023-g32v5

Posted

May 15, 2023

Katarina Brlec, Christopher N. Savory, David O. Scanlon

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

10.26434/chemrxiv-2023-sp7ls

Posted

May 15, 2023

Suman Ghosh, Santanu Mukherjee

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

10.26434/chemrxiv-2023-4rv28

Posted

May 15, 2023

Jessica B. Clark, Tai Bowling-Charles, Shamma Jabeen Proma, Biswajit Biswas, David T. Limmer, Heather C. Allen

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

10.26434/chemrxiv-2023-0r1zw

Posted

May 15, 2023

William Daniels, Jiayang (Lyra) Wang, Arvind Ravikumar, Matthew Harrison, Selina Roman-White, Fiji George, Dorit Hammerling

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

10.26434/chemrxiv-2023-jp5nt-v2

Posted

May 15, 2023

Sigbjørn L. Bore, Francesco Paesani

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

10.26434/chemrxiv-2023-kmmmz-v2

Posted

May 15, 2023

Martin Kulke, Dayna Olson, Jingcheng Huang, David Kramer, Josh Vermaas

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

10.26434/chemrxiv-2023-4ndh3-v2

Posted

May 15, 2023

Aleksandr Fedorov, Anna Perechodjuk, David Linke

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

10.26434/chemrxiv-2023-x39xt

Posted

May 15, 2023

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

High Entropy Electrolytes for Practical Lithium Metal Batteries

10.26434/chemrxiv-2022-j40p4-v2

Posted

May 15, 2023

Tong Ye Wang, Jean-Luc Rukundo, Svetlana Krylova, Sergey Krylov

Accuracy Assessment for Equilibrium Dissociation Constant Using a Single Binding Isotherm

10.26434/chemrxiv-2023-zb599-v2

Posted

May 15, 2023

Yuki Murakami, Shoichi Ishida, Yosuke Demizu, Kei Terayama

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

10.26434/chemrxiv-2023-cbrjc-v2

Posted

May 15, 2023

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

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

10.26434/chemrxiv-2023-f1djk-v2

Posted

May 15, 2023

Ana Novak, Florian Kersaudy, Sylvie Berger, Séverine Morisset-Lopez, François Lefoulon, Carlo Pifferi, Vincent Aucagne

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

10.26434/chemrxiv-2023-n578f-v2

Posted

May 15, 2023

Rahul Mondal, Matthew J Evans, Thayalan Rajeshkumar, Laurent Maron, Cameron Jones

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

10.26434/chemrxiv-2023-6gl3t

Posted

May 15, 2023

jiashun mao, jianmin wang, Kwang-Hwi Cho, Kyoung Tai No

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

10.26434/chemrxiv-2023-5kjvh

Posted

May 15, 2023

Economics

A Conceptual Model For a Decentralized Central Bank Digital Currency

Abdurrahman Arum Rahman

10.33774/coe-2022-3t83l-v3

Posted

May 15, 2023

Itamar Borges Jr., Roberta Guimarães, Gabriel Monteiro-de-Castro, Nathalia Rosa, Reed Niemann, Hans Lischka, Adelia Aquino

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

10.26434/chemrxiv-2023-1lx2v

Posted

May 15, 2023

Tyler Weinhold, James Law, James Frederich

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

10.26434/chemrxiv-2023-dzxhc

Posted

May 15, 2023

Gregory R. Alvey, Elena V. Stepanova, Andrey Shatskiy, Josefin Lantz, Rachel Willemsen, Alix Munoz, Peter Dinér, Markus D. Kärkäs

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

10.26434/chemrxiv-2023-dnbpx

Posted

May 15, 2023

Rahul Rao, Jennifer Carpena-Nunez, Benji Maruyama

Non-isothermal Chemical Vapor Deposition for Increasing Carbon Nanotube Yield

10.26434/chemrxiv-2023-fzv07

Posted

May 15, 2023

Cheng-Hao Liu, Zhechang He, Cory Ruchlin, Yuxuan Che, Kyle Somers, Dmytro Perepichka

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

10.26434/chemrxiv-2023-q1xbv

Posted

May 15, 2023

Haruna Luz Barazorda Ccahuana, Luis Daniel Goyzueta Mamani, Eymi Gladys Cárcamo Rodriguez, Angela Emperatriz Centeno Lopez, Margot Inés Paco Chipana, Miguel Angel Chávez Fumagalli

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

10.26434/chemrxiv-2023-wdd12

Posted

May 15, 2023

Liangwei Ma, Yiwei Liu, He Tian, Xiang Ma

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

10.26434/chemrxiv-2023-hj11h

Posted

May 15, 2023

Abhilash Patra, Anna Krylov, Shaama Mallikarjun Sharada

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

10.26434/chemrxiv-2023-m6t16

Posted

May 15, 2023

John Murphy, Kenneth Clark, Seb Tyerman, Laura Evans, Craig Robertson

An Assay for Aryl Radicals Using BHAS Coupling

10.26434/chemrxiv-2023-j6smb

Posted

May 15, 2023

Richard Winpenny, Tom Bennett, Selina Nawaz, Deepak Asthana, Selena Lockyer, George Whitehead, Inigo Vitorica-Yrezabal, Grigore Timco, Neil Burton, Eric McInnes

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

10.26434/chemrxiv-2023-h8jrr

Posted

May 15, 2023

Kenneth Clark, Laura Evans, John Murphy

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

10.26434/chemrxiv-2023-ks227

Posted

May 15, 2023

Jingming Cao, An-An Liu, Shuyi Yang, Xing-xing Peng, Hongfei Wang

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)

10.26434/chemrxiv-2023-t2hhx

Posted

May 15, 2023

Unaffiliated Voters and Crossover Voting in Semi-Closed Primaries: The Case of Rhode Island

Matthew Thornburg

Posted

May 15, 2023

10.33774/apsa-2023-dgpfl

Hiroyuki Yamakoshi, Daiki Shibata, Kazuki Bando, Shinji Kajimoto, Aki Kohyama, Syusuke Egoshi, Kosuke Dodo, Yoshiharu Iwabuchi, Mikiko Sodeoka, Katsumasa Fujita, Takakazu Nakabayashi

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

10.26434/chemrxiv-2023-0lkm0

Posted

May 16, 2023

JOSE ENRIQUE VAZQUEZ CERVANTES, G. Andres Cisneros

Development of Imidazolium-Based Parameters for AMOEBA–IL

10.26434/chemrxiv-2022-fbggw-v2

Posted

May 16, 2023

Aparna Loecher, Michael Bruyns-Haylett, Pedro Ballester, Salvador Borrós, Nuria Oliva

A machine learning approach to predict cellular uptake of pBAE polyplexes

10.26434/chemrxiv-2023-51xbf

Posted

May 16, 2023

Zhiming Wang, Yin Li, Dong He, Qing Wan, Ben Zhong Tang

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

10.26434/chemrxiv-2023-31fnx

Posted

May 16, 2023

Jia-Bin Pan, Zhi-Chun Yang, Xuan-Ge Zhang, Mao-Lin Li, Qi-Lin Zhou

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

10.26434/chemrxiv-2023-g4zwj

Posted

May 16, 2023

Chihiro Iio, Takuma Nishizawa, Takuya Chiba, Junko Fujimoto, Yuki Kodama, Kohei Sato, Nobuyuki Mase, Tetsuo NARUMI

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

10.26434/chemrxiv-2023-zp00r

Posted

May 16, 2023

Materials Science

FIBER-TANGLED

Aditya Mandlik

Film, Media, Mass Communication

Posted

May 16, 2023

10.33774/coe-2023-ppjp3

Madhu Sudan Neupane, Shree Ram Khanal

Community Radio in Nepali Practices

Posted

May 16, 2023

10.33774/coe-2023-hfl42

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

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

10.26434/chemrxiv-2023-c4mw6

Posted

May 16, 2023

Michael Stolberg, Benjamin Paren, Pablo Leon, Christopher Brown, Gavin Winter, Kiarash Gordiz, Alberto Concellón, Rafael Gómez-Bombarelli, Yang Shao-Horn, Jeremiah Johnson

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

10.26434/chemrxiv-2023-fwgql

Posted

May 16, 2023

Andrei Yudin, Matthew Diamandas, Nicholas Heller

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

10.26434/chemrxiv-2023-frwx6

Posted

May 16, 2023

Rebecca Schmitt, Bruce Davidson, Dihua He, Julia Bulmahn, Suryaprakash Sambhara, Paul Knight, Paras Prasad

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

10.26434/chemrxiv-2023-hrl00

Posted

May 16, 2023

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

Graph transformer neural network for chemical reactivity prediction

10.26434/chemrxiv-2023-8hdmv

Posted

May 16, 2023

Junyan Zhu, Katharine Dommett, Tom Stafford

What makes online political ads unacceptable? Interrogating public attitudes to inform regulatory responses

Posted

May 16, 2023

10.33774/apsa-2023-rxw1q

Koichi Yatsuzuka, Kiyohiro Adachi, Daisuke Hashizume, Ryuhei Nakamura, Hideshi Ooka

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

10.26434/chemrxiv-2023-lkdf3

Posted

May 16, 2023

Tejkiran Pindi Jayakumar, Sumanaspurthi Puvvadi Suresh Babu, Thanh Nhat Nguyen, Son Dinh Le, Toshiaki Taniike

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

10.26434/chemrxiv-2023-0lhl8

Posted

May 16, 2023

Seb Tyerman, Craig Robertson, John Murphy

BHAS Coupling of Aryl Halides to Arenes Facilitated by Nickel Complexes

10.26434/chemrxiv-2023-z112p

Posted

May 16, 2023

Junya Fujimoto, Eika Surga, Kana Yamamoto

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

10.26434/chemrxiv-2023-v9l5v

Posted

May 16, 2023

Esther Heid, Charles J. McGill, Florence H. Vermeire, William H. Green

Characterizing Uncertainty in Machine Learning for Chemistry

10.26434/chemrxiv-2023-00vcg-v3

Posted

May 17, 2023

A.B.C. Patzer, Christian Chang, Hans Bauer, Detlev Sülzle

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

10.26434/chemrxiv-2023-btbqz-v2

Posted

May 17, 2023

Rasmus Larsen, Torben L. Villadsen, Jette K. Mathiesen, Kirsten M. Ø. Jensen, Espen D. Boejesen

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

10.26434/chemrxiv-2023-k73qz-v2

Posted

May 17, 2023

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

Interpretable Data-Driven Modeling Reveals Complexity of Battery Aging

10.26434/chemrxiv-2023-zdl2n-v2

Posted

May 17, 2023

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

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

10.26434/chemrxiv-2023-117xm

Posted

May 17, 2023

Satyananda Panda, Hilary Ockendon, John Ockendon, Colin Please

Hydrodynamics and Pollutant Distribution in the Mahi Estuary

Posted

May 17, 2023

10.33774/miir-2023-xrjfz

Francesca Portone, Mattia Amorini, Matteo Montanari, Roberta Pinalli, Alessandro Pedrini, Roberto Verucchi, Roberto Brighenti, Enrico Dalcanale

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

10.26434/chemrxiv-2023-xjt55

Posted

May 17, 2023

Mostafa Abedi, Jörg Behler, C. Franklin Goldsmith

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

10.26434/chemrxiv-2023-rskz3

Posted

May 17, 2023

Sven Roediger, Philip Boehm, Bill Morandi

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

10.26434/chemrxiv-2023-q2gdd

Posted

May 17, 2023

David Degnan, Kevin Zemaitis, Logan Lewis, Lee Ann McCue, Lisa Bramer, James Fulcher, Dušan Veličković, Ljiljana Paša-Tolić, Mowei Zhou

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

10.26434/chemrxiv-2023-tv0c3

Posted

May 17, 2023

Martin Kulke, Evan Kurtz, Duncan Boren, Dayna Olson, Amanda Koenig, Susanne Hoffmann-Benning, Josh Vermaas

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

10.26434/chemrxiv-2023-8z8d7

Posted

May 17, 2023

Simona Kotesova, Xu-cheng Gan, Alberto Castanedo, Samantha Green, Ryan Shenvi

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

10.26434/chemrxiv-2023-z7tw7

Posted

May 17, 2023

Xuewei Wang, Renjie Wang, Nafesa Adil

Self-Calibrated Ion-Selective Electrodes

10.26434/chemrxiv-2023-m72hv

Posted

May 17, 2023

Hee-Joon Chun, Ankita Morankar, Zhenhua Zeng, Jeffrey Greeley

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

10.26434/chemrxiv-2023-mxdcf

Posted

May 17, 2023

Wei He, Ryan Tsz Kin Kwok, Zijie Qiu, Zheng Zhao, Ben Zhong Tang

A Holistic Perspective on Living Aggregate

10.26434/chemrxiv-2023-7xk28

Posted

May 18, 2023

Stephanie Thibert, Carter Bracken, Daniel Orton, Bryson Gibbons, Mowei Zhou

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

10.26434/chemrxiv-2023-f29mr

Posted

May 18, 2023

Jianlu Zheng, Seiko Jo, Jiali Chen, Bratati Das, Levente Juhasz, Horacio Cabral, Kaori Sugihara

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

10.26434/chemrxiv-2023-9vmj6-v2

Posted

May 18, 2023

Chandrababu Naidu Kona, Rikuto Oku, Shotaro Nakamura, Masahiro Miura, Koji Hirano, Yuji Nishii

Carborane-Based Lewis Base Catalysts for Aromatic Halogenation

10.26434/chemrxiv-2023-sdp90

Posted

May 18, 2023

Ciera Wentworth, Ryan Myers, Paul Cremer, Lauren Zarzar

Investigating oil solubilization into nonionic micelles by Raman multivariate curve resolution

10.26434/chemrxiv-2023-kbbgs

Posted

May 18, 2023

Alexander Castonguay, Nabila Nova, Lauren Dueñas, Shannon McGee, M. Lodhi, Yang Yang, Lauren Zarzar

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

10.26434/chemrxiv-2023-bls76

Posted

May 18, 2023

Archa Santhosh, ShinYoung Kang, Nathan Keilbart, Brandon C. Wood, Thomas Klassen, Paul Jerabek, Martin Dornheim

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

10.26434/chemrxiv-2023-7zhj3

Posted

May 18, 2023

Alexander Mayer, Owain Beynon, Andrew Logsdail, Upul Wijayantha, Sandra Dann, José Marco, Joshua Elliot, Matteo Aramini, Giannantonio Cibin, SIMON KONDRAT

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

10.26434/chemrxiv-2023-cj9fb

Posted

May 18, 2023

Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai, Joshua Schrier, Matteo Aldeghi, Alán Aspuru-Guzik

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

10.26434/chemrxiv-2023-74w8d

Posted

May 18, 2023

Prantar Dutta, Deepak Jain, Rakesh Gupta, Beena Rai

Classification of Tastants: A Deep Learning Based Approach

10.26434/chemrxiv-2022-rs6x3-v2

Posted

May 18, 2023

Faiz Ahmed, Sohail Shahzad

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

10.26434/chemrxiv-2021-xhhbv-v7

Posted

May 18, 2023

Szabolcs Góger, Leonardo Medrano Sandonas, Carolin Müller, Alexandre Tkatchenko

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

10.26434/chemrxiv-2023-j5kkt

Posted

May 18, 2023

Natalia Wojciechowska, Krzysztof Bienkowski, Renata Solarska, Marcin Kalek

Electrochemical Asymmetric Diacetoxylation of Styrenes Mediated by Chiral Iodoarene Catalyst

10.26434/chemrxiv-2023-90x56

Posted

May 18, 2023

Julio Garcia-Navarro, Mark Isaacs, Marco Favaro, Dan Ren, Wee-Jun Ong, Michael Grätzel, Pablo Jiménez-Calvo

Updates on Hydrogen Value Chain: A Strategic Roadmap

10.26434/chemrxiv-2023-rw7cc

Posted

May 18, 2023

Maximiliano Jara Fornerod, Alberto Alvarez-Fernandez, Martyna Michalska, Ioannis Papakonstantinou, Stefan Guldin

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

10.26434/chemrxiv-2023-8jlq8

Posted

May 18, 2023

Syon Schlecht, Haley Fleming, Kendis Parks

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

10.26434/chemrxiv-2023-wb9m7

Posted

May 18, 2023

Noor Abu Jarad, Jeffrey I Weitz, Tohid Didar

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

10.26434/chemrxiv-2023-t0vm9

Posted

May 18, 2023

Krishanthi Weerasinghe, Lichang Wang

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

10.26434/chemrxiv-2023-xgq7f

Posted

May 18, 2023

Javed Y. Shaikh, Anindita Bhowmick, Abhijit Chatterjee, Nitin A Thombare, Dr. Ramakrishna G. Bhat

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

10.26434/chemrxiv-2023-mhj03

Posted

May 18, 2023

Md Masrul Huda, Neeraj Rai

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

10.26434/chemrxiv-2023-cd90t

Posted

May 18, 2023

Ningxin Jiang, Jan-Niklas Boyn, Arun Ramanathan, Henry LaPierre, John Anderson

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

10.26434/chemrxiv-2023-f9w32

Posted

May 18, 2023

Bojun Liu, Mingyi Xue, Yunrui Qiu, Kirill Konovalov, Michael O’Connor, Xuhui Huang

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

10.26434/chemrxiv-2023-v0dwk

Posted

May 18, 2023

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

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

10.26434/chemrxiv-2023-7m9bn

Posted

May 18, 2023

Johan Unge, Jieye Lin, Sara J Weaver, Ampon Sae Her, Tamir Gonen

Autonomous MicroED data collection enables compositional analysis

10.26434/chemrxiv-2023-8qvwg

Posted

May 18, 2023

Yoichi Hoshimoto, Yasuhiro Yamauchi, Yutaka Mondori, Yuta Uetake, Yasuo Takeichi, Takahiro Kawakita, Hidehiro Sakurai, Sensuke Ogoshi

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

10.26434/chemrxiv-2023-5nz52

Posted

May 18, 2023

James McDonagh, Stamatia Zavitsanou, Alexander Harrison, Dimitry Zubarev, Benjamin Wunsch, Theordore van Kessel, Flaviu Cipcigan

CHEMICAL SPACE ANALYSIS AND PROPERTY PREDICTION FOR CARBON CAPTURE AMINE MOLECULES

10.26434/chemrxiv-2022-6gx8k-v2

Posted

May 18, 2023

Damien Degoulange, Gwenaëlle Rousse, Alexis Grimaud

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

10.26434/chemrxiv-2023-gpzbp

Posted

May 18, 2023

Samantha Durdy, Cameron J. Hargreaves, Mark Dennison, Benjamin Wagg, Michael Moran, Jon A. Newnham, Michael W. Gaultois, Matthew J. Rosseinsky, Matthew Dyer

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

10.26434/chemrxiv-2023-wgdm0

Posted

May 18, 2023

Zahoor Ahmad Bhat, Mohd Muzammil Khan, Jawed Iqbal, Ayyub Rehman, Arumugam Madhumalar

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

10.26434/chemrxiv-2023-nc9l1-v2

Posted

May 18, 2023

Bethany Mills, Alex Kiang, Syam Mohan P. C. Mohanan, Mark Bradley, Maxime Klausen

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

10.26434/chemrxiv-2023-x28kz-v2

Posted

May 19, 2023

Masamu Kawada, Hyuna Jo, Alexis M. Medina, Seunghyun Sim

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

10.26434/chemrxiv-2023-15vg7

Posted

May 19, 2023

Krzysztof Fink, Jakub Cebula, Zdeněk Tošner, Mateusz Psurski, Mariusz Uchman, Tomasz M. Goszczyński

Cobalt bis(dicarbollide) is a DNA-neutral pharmacophore

10.26434/chemrxiv-2023-pz3kj-v2

Posted

May 19, 2023

Lili Fang, Shuqi Jia, Shuaixin Fan, Jin Zhu

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

10.26434/chemrxiv-2023-bg0x0

Posted

May 19, 2023

Alex Bowles, Yu Liu, Matthew Stevens, Inigo Vitorica-Yrezabal, Claire McMullin, Fabrizio Ortu

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

10.26434/chemrxiv-2023-jdtlw

Posted

May 19, 2023

Medicine (excluding clinical)

UNDERSTANDING CARDIOLIPIN’S FUNCTION IN NEURODEGENERATIVE DISEASES

David Ferguson

Posted

May 19, 2023

10.33774/coe-2023-qr0jz

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

Jamie Ritch

10.26434/chemrxiv-2023-pw8zr-v2

Posted

May 19, 2023

Agris Bērziņš, Aija Trimdale-Deksne, Sergey Belyakov, Joop H. ter Horst

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

10.26434/chemrxiv-2022-cdl0z-v2

Posted

May 19, 2023

Sarah Crucilla, Dian Ding, Gabriella Lozano, Jack Szostak, Dimitar Sasselov, Corinna Kufner

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

10.26434/chemrxiv-2023-qswf5-v2

Posted

May 19, 2023

Yuke Li, Bing-Yu Liu, Yanxia Chen, Zhi-Feng Liu

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

10.26434/chemrxiv-2023-11q7n-v2

Posted

May 19, 2023

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

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

10.26434/chemrxiv-2023-7wsqv

Posted

May 19, 2023

Karolina Mitusińska, Weronika Bagrowska, Artur Góra

Application of AlphaFold on metamorphic proteins

10.26434/chemrxiv-2023-4nlrs

Posted

May 19, 2023

Weijing Liu, Hiruni Jayasekera, James Sanders, Guozhi Zhang, Rosa Viner, Michael Marty

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

10.26434/chemrxiv-2023-hlmf6

Posted

May 19, 2023

Challenges for ab initio molecular dynamics simulations of electrochemical interfaces

Axel Gross

10.26434/chemrxiv-2023-1q8d8

Posted

May 19, 2023

Madison Santos, Olivia Del Carlo, Jasmine Hong, Ziruo Liu, Shuaibing Jiang, Edmond Lam, Tony Jin, Audrey Moores

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

10.26434/chemrxiv-2023-2qldt

Posted

May 19, 2023

Wenxiao Guo, Beichen Liu, Matthew Gebbie

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

10.26434/chemrxiv-2023-12gkw

Posted

May 19, 2023

Lee Cronin, Nicola Bell, Florian Boser, Andrius Bubliauskas, Dominic Willcox, Victor Luna

Autonomous Execution of Highly Reactive Chemical Transformations in the Schlenkputer

10.26434/chemrxiv-2023-g3pkc

Posted

May 19, 2023

Richard Winpenny, Edmund Little, Jacob Mrozek, Ciaran J Rogers, Junjie Liu, Alice Bowen, Eric McInnes, Arzhang Ardavan

Experimental Realisation of Multi-Qubit Gates Using Electron Paramagnetic Resonance

10.26434/chemrxiv-2023-42p1p

Posted

May 19, 2023

Molly Lightowler, Shuting Li, Xiao Ou, Jungyoun Cho, Ao Li, Gerhard Hofer, Jiaoyan Xu, Taimin Yang, Xiaodong Zou, Ming Lu, Hongyi Xu

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

10.26434/chemrxiv-2023-2rh9j

Posted

May 19, 2023

Giulia Bianco, Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Althea Hansel-Harris, Stefano Forli

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

10.26434/chemrxiv-2023-19v1v

Posted

May 19, 2023

Kristian Torstensen, Abhik Ghosh

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

10.26434/chemrxiv-2023-3295p

Posted

May 19, 2023

Arup Tarai, Jyoti Prakash Mallick, Pranjali Singh, Jeanet Conradie, Sanjib Kar, Abhik Ghosh

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

10.26434/chemrxiv-2023-rk0k1

Posted

May 19, 2023

More Than Meets the ITT: A Guide for Investigating Null Results

John V. Kane

10.33774/apsa-2023-h4p0q-v2

Posted

May 19, 2023

Yanlong Jiang, Hans Renata

Modular Chemoenzymatic Synthesis of Ten Fusicoccane Diterpenoids

10.26434/chemrxiv-2023-gfh8l

Posted

May 22, 2023

Ivan Gallegos, Josh Kemppainen, Jacob Gissinger, Malgorzata Kowalik, Adri van Duin, Kristopher Wise, S. Gowtham, Gregory Odegard

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

10.26434/chemrxiv-2023-0zq5v

Posted

May 22, 2023

Andrea Ienco, Francesco Ruffo, Gabriele Manca

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

10.26434/chemrxiv-2023-5szvm

Posted

May 22, 2023

Murat Cihan Sorkun, Elham Nour Ghassemi, Cihan Yatbaz, J. M. Vianney A. Koelman, Süleyman Er

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

10.26434/chemrxiv-2023-2ncbf

Posted

May 22, 2023

Josh Kemppainen, Ivan Gallegos, Aaron Krieg, Jacob Gissinger, Kristopher Wise, Margaret Kowalik, Julia King, S Gowtham, Adri van Duin, Gregory Odegard

Evolution of glassy carbon derived from pyrolysis of furan resin

10.26434/chemrxiv-2023-gj6dg

Posted

May 22, 2023

Chu Bo, Liu Xiong, Xiong Zuping, Zhang Ziteng, Liu Bin, Sun Jingzhi, Yang Qing, Zhang Haoke, Zhang Chengjian, Zhang Xinghong, Tang Benzhong

Near-infrared clusteroluminescence in amine-capped polyesters

10.26434/chemrxiv-2023-fdwc6

Posted

May 22, 2023

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

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

10.26434/chemrxiv-2023-qgr9n-v2

Posted

May 22, 2023

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

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

10.26434/chemrxiv-2023-tn92w-v2

Posted

May 22, 2023

Brett Henderson, Archita Adluri, Irina Paci

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

10.26434/chemrxiv-2021-s0vqp-v3

Posted

May 22, 2023

Dushanthi Dissanayake, Yarra Hassan, Emilian Tuca, Irina Paci

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

10.26434/chemrxiv-2021-fdd6d-v2

Posted

May 22, 2023

Geovane A. Haveroth, Maicon R. Correa, Roberto F. Ausas, Fabricio S. Sousa, José A. Cuminato, Hugo L. Oliveira, Gustavo A. Lima, Aline R. S. Righi, Uebert G. Moreira, Lucas F. M. Oliveira, Rubens A. Amaro Jr., Pablo G. S. Carvalho, Frederico B. Oliveira

Topology Optimization for the Development of Electric Engines

10.33774/miir-2023-r48jb-v2

Posted

May 22, 2023

Cooper Tezak, Nicholas Singstock, Abdulaziz AlHerz, Derek Vigil-Fowler, Christopher Sutton, Ravishankar Sundararaman, Charles Musgrave

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

10.26434/chemrxiv-2023-v73sk

Posted

May 22, 2023

Akira Matsumoto, Natsumi Maeda, Keiji Maruoka

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

10.26434/chemrxiv-2023-6vx14-v2

Posted

May 22, 2023

Juan Wei, Dimitris Papanastasiou, Mariangela Kosmopoulou, Athanasios Smyrnakis, Pengyu Hong, Nafisa Tursumamat, Joshua Klein, Chaoshuang Xia, Yang Tang, Joseph Zaia, Catherine Costello, Cheng Lin

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

10.26434/chemrxiv-2022-f8n3b-v2

Posted

May 22, 2023

Kiran Vaddi, Karen Li, Lilo D Pozzo

Metric geometry tools for automatic structure phase map generation

10.26434/chemrxiv-2022-3p4gx-v2

Posted

May 22, 2023

Hiroshi Tanaka, Ziyun Liu, Yuki Fukagawa, Tetsuro Tago, Kumiko Iwai, Keiichi Hirano, Motofumi Kumazoe, Hirofumi Tachibana, Jun Toyohara, Masaharu Yamano

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

10.26434/chemrxiv-2023-kw66k

Posted

May 22, 2023

Hiroaki Mizuno, Hironobu Nakazawa, Makoto Harada, Yumi Yakiyama, Hidehiro Sakurai, Gaku Fukuhara

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

10.26434/chemrxiv-2023-d97rm

Posted

May 22, 2023

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

Hongwei Song, Hua Guo

10.26434/chemrxiv-2023-xvwp0

Posted

May 22, 2023

Chen Du, Sean Cleary, Marius Kostelic, Benjamin Jones, Jared Kafader, Vicki Wysocki

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

10.26434/chemrxiv-2023-hjr08

Posted

May 22, 2023

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

Dmitrij Rappoport

10.26434/chemrxiv-2023-wltcr-v2

Posted

May 22, 2023

Sukhpreet Talewar, Luis Carlos Pardo, Thomas Headen, Siriney Halukeerthi, Bharvi Chikani, Alexander Rosu-Finsen, Christoph Salzmann

Hydrophobic Hydration of the Hydrocarbon Adamantane in Amorphous Ice

10.26434/chemrxiv-2023-fc8q9-v2

Posted

May 22, 2023

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

Marwa Fouad

10.26434/chemrxiv-2023-557bw

Posted

May 22, 2023

Zheng Zhao, Philip E. Bourne

How Ligands Interact with the Kinase Hinge

10.26434/chemrxiv-2023-lspmv

Posted

May 22, 2023

Trade and the government underfunding of environmental innovation

Muzhou Zhang

10.33774/apsa-2021-hjwjs-v2

Posted

May 22, 2023

Fatemeh Hajiaghaalipour, Angela Song, Grishma Vadlamani, Jingjing Zhang, Joshua Mylne, Richard Clark, K. Johan Rosengren

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

10.26434/chemrxiv-2023-s1g30

Posted

May 22, 2023

Arkaprava Banerjee, Kunal Roy

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

10.26434/chemrxiv-2023-20v0k

Posted

May 22, 2023

Hang Xiao, Rong Li, Xiaoyang Shi, Yan Chen, Liangliang Zhu, Lei Wang, Xi Chen

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

10.26434/chemrxiv-2023-h4426

Posted

May 22, 2023

Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek

MetaGTM: VISUALIZATION AND ANALYSIS OF THE CHEMICAL LIBRARY SPACE

10.26434/chemrxiv-2023-14d8j

Posted

May 22, 2023

Jeff Guo, Philippe Schwaller

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

10.26434/chemrxiv-2023-qmqmq-v3

Posted

May 22, 2023

Naseem Ud Din, Cheng-Wei Lee, Keisuke Yazawa, William Nemeth, Rebecca W. Smaha, Nancy M. Haegel, Prashun Gorai

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

10.26434/chemrxiv-2023-prmwp

Posted

May 22, 2023

Arup Sarkar, Matthew Hermes, Chris Cramer, John Anderson, Laura Gagliardi

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

10.26434/chemrxiv-2023-v5snr

Posted

May 22, 2023

Gaurav Jhaa, Pattath D. Pancharatna, Musiri M. Balakrishnarajan

Enigmatic Alternatives for Epoxides in Graphene Oxide

10.26434/chemrxiv-2023-bdvcr

Posted

May 22, 2023

Eugenia Marqués-López, Isaac G. Sonsona, Miryam Garcés-Marín, M. Concepción Gimeno, Raquel P. Herrera

Asymmetric Organocatalyzed Phospha-Michael Addition to Iminochromenes

10.26434/chemrxiv-2023-dpm20

Posted

May 23, 2023

Radu A. Talmazan, Maren Podewitz

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

10.26434/chemrxiv-2023-35txk

Posted

May 23, 2023

Yuto Kaku, Satoshi Okada, Shuji Fujisawa, Tsuguyuki Saito, Noriyuki Isobe

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

10.26434/chemrxiv-2023-18cn7

Posted

May 23, 2023

Felicia Austin, Dennis Lunoto, Agustinus Stepanus, arli aditya parikesit

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

10.26434/chemrxiv-2023-q45g8

Posted

May 23, 2023

Hyuna Kwon, Anshuman Kumar, Mauro Del Ben, Bryan Wong

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

10.26434/chemrxiv-2023-p269z

Posted

May 23, 2023

Dirk Guldi, Yifan Bo, Yuxuan Hou, Dominik Thiel, Rene Weiss, Tim Clark, Michael Ferguson, Rik Tykwinski

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

10.26434/chemrxiv-2023-crvs6

Posted

May 23, 2023

Samir F. Matar, Vladimir L. Solozhenko

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

10.26434/chemrxiv-2023-gsgrw

Posted

May 23, 2023

Jiaqi Li, Zhao Tu, Haipan Xiang, Yong Li, Hongwei Song

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

10.26434/chemrxiv-2023-bnjgq

Posted

May 23, 2023

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

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

10.26434/chemrxiv-2023-90082

Posted

May 23, 2023

Lasse Greiner, Guenter Jeromin, Patience Sithole, Soenke Petersen

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

10.26434/chemrxiv-2023-jlvcv

Posted

May 23, 2023

Eelis Kamula, Juha Vaara, Petr Štěpánek

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

10.26434/chemrxiv-2023-z72fg

Posted

May 23, 2023

Liangyi Chen, Zifan Ma, Joseph Fournier

Ultrafast Transient Vibrational Action Spectroscopy of Cryogenically Cooled Ions

10.26434/chemrxiv-2023-r8wjl-v2

Posted

May 23, 2023

Machine learning accelerated photodynamics simulations

Jingbai Li, Steven Lopez

10.26434/chemrxiv-2023-v13tv

Posted

May 23, 2023

Tobias Gockler, Defu Li, Fahed Albreiki, Alisa Grimm, Felix Mecklenburg, Ute Schepers, Samanvaya Srivastava

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

10.26434/chemrxiv-2023-htpkd-v2

Posted

May 23, 2023

THIAGO TAKAMURA YANAGUISSAVA, André Costa e Silva, Walter José Botta

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

10.26434/chemrxiv-2023-60c90-v3

Posted

May 23, 2023

Garth Cameron, Tram Nguyen, Marcin Cuila, Spencer Williams, Dale Godfrey

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

10.26434/chemrxiv-2023-xbjd0-v2

Posted

May 23, 2023

Ettore Bartalucci, Dominique Luder, Nicole Terefenko, Alexander A. Malär, Carsten Bolm, Matthias Ernst, Thomas Wiegand

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

10.26434/chemrxiv-2023-rb6m5

Posted

May 23, 2023

Andrea Kopp, Peter Hartog, Martin Šícho, Guillaume Godin, Igor Tetko

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

10.26434/chemrxiv-2023-p8qcv

Posted

May 23, 2023

Maiara Correa de Moraes, Rafaele Frassini, Mariana Roesch-Ely, Favero Reisdorfer de Paula, Thiago Barcellos

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

10.26434/chemrxiv-2023-gqmrq

Posted

May 23, 2023

Justin Talbot, Romit Chakraborty, Hengyuan Shen, Martin Head-Gordon

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

10.26434/chemrxiv-2023-r9wfz

Posted

May 23, 2023

Huawei Zhou, Jingxuan Tan, Xuewei Fu, Yunying Wang, Yan Chen, Chen Wang, Xingchen Hu, Yi Wang, Jie Yin, Xianxi Zhang

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

10.26434/chemrxiv-2023-2w25b-v2

Posted

May 23, 2023

Mikhail Panfilov, Tatyana Karogodina, Anastasiya Sibiryakova, Irina Tretyakova, Alexey Vorob’ev, Alexander Moskalensky

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

10.26434/chemrxiv-2022-m2z57-v2

Posted

May 23, 2023

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

Ronen Zangi

10.26434/chemrxiv-2023-2zwhl

Posted

May 23, 2023

baiqing li, Hongming Chen

3D Based Generative PROTAC Linker Design with Reinforcement Learning

10.26434/chemrxiv-2023-j740w

Posted

May 23, 2023

Victoria Freitas, Ana Paez, Pascal Fongarland, Régis Philippe, Léa Vilcocq

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

10.26434/chemrxiv-2023-wpfkb-v2

Posted

May 24, 2023

Peter Waddell, Lei Tian, Anthony Scavuzzo, Gregory Scholes, Brad Carrow

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

10.26434/chemrxiv-2023-d17rn

Posted

May 24, 2023

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

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

10.26434/chemrxiv-2023-vw29k-v2

Posted

May 24, 2023

Federica Angiolari, Simon Huppert, Fabio Pietrucci, Riccardo Spezia

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

10.26434/chemrxiv-2023-n4jrp-v2

Posted

May 24, 2023

Gerome Vancuylenberg, Amin Sadeghpour, Arwen Tyler, Michael Rappolt

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

10.26434/chemrxiv-2023-wdjqm-v3

Posted

May 24, 2023

Peter A. Szijj, Melissa A. Gray, Mikaela K. Ribi, Calise Bahou, João C. F. Nogueira, Carolyn R. Bertozzi, Vijay Chudasama

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

10.26434/chemrxiv-2022-5p97s-v3

Posted

May 24, 2023

Victoria Kong, Thomas Staunton, Jennifer Laaser

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

10.26434/chemrxiv-2023-38nbm

Posted

May 24, 2023

Arpan Dutta, J. Jussi Toppari

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

10.26434/chemrxiv-2023-7qkch

Posted

May 24, 2023

Josefine H. Andersen, Sonia Coriani, Christof Hättig

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

10.26434/chemrxiv-2023-dgbdz

Posted

May 24, 2023

Modeste Tegomoh, Jose Lorie Lopez, Zhihao Cui, Philip Grandinetti, Anne Co

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

10.26434/chemrxiv-2023-pp192

Posted

May 24, 2023

Silvia Nuti, Adrian Fernández-Lodeiro, Lidia Esther Chinchilla, Ana Belen Hungria, Jose Luis Capelo Martinez, Carlos Lodeiro, Javier Fernández-Lodeiro

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

10.26434/chemrxiv-2023-zvh74

Posted

May 24, 2023

Salma Begum, Humaira Yeasmin, Md Akteruzzaman, Md Motiur Mazumder

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

10.26434/chemrxiv-2023-n3dlw

Posted

May 24, 2023

Sodeeq Babalola, Hayatudeen Muhammad, Abdullah Idris, Asmau Hamza

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

10.26434/chemrxiv-2023-dhgq9

Posted

May 24, 2023

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

Alireza Farahi

10.26434/chemrxiv-2023-kwxh3-v2

Posted

May 24, 2023

Léa Vilcocq, Nicolas Chaussard, Antonio Hernandez Mañas, Olivier Boyron, Manel Taam, Frédérique Bertaud, Pascal Fongarland, Laurent Djakovitch

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

10.26434/chemrxiv-2023-6fnnv-v2

Posted

May 24, 2023

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

Michael Fischer

10.26434/chemrxiv-2023-c5q6w-v2

Posted

May 24, 2023

Colin Lynch, Yongliang Zhang, Mark Levin

Core-Labeling Synthesis of Phenols

10.26434/chemrxiv-2023-1lkkr

Posted

May 24, 2023

Frederico Duarte, Georgi Dobrikov, Atanas Kurutos, José Luis Capelo-Martínez, Hugo M. Santos, Elisabete Oliveira, Carlos Lodeiro

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

10.26434/chemrxiv-2023-gzs7l

Posted

May 24, 2023

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

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

10.26434/chemrxiv-2023-tws4n

Posted

May 24, 2023

Hannu Häkkinen, Sami Malola, Maria Francisca Matus

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

10.26434/chemrxiv-2023-x8899

Posted

May 24, 2023

Mohammad Noor-A-Alam, Michael Nolan

Engineering Ferroelectricity and Giant Piezoelectricity in h-BN

10.26434/chemrxiv-2023-rb5st

Posted

May 24, 2023

Jaskaran Singh Malhotra, Mariusz Kubus, Kasper Steen Pedersen, Simon Ivar Andersen, Jonas Sundberg

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

10.26434/chemrxiv-2023-djhp2

Posted

May 24, 2023

Eiji Sugiyama, Yuki Nishiya, Kenji Yamashita, Ryo Hirokawa, Yoshiteru Iinuma, Takashi Nirasawa, Hajime Mizuno, Yoshitaka Hamashima, Kenichiro Todoroki

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

10.26434/chemrxiv-2023-zt1r3-v3

Posted

May 24, 2023

Under God’s protective wings: Does exposure to violent conflict make Nigerians value God more?

Daniel Tuki

Posted

May 24, 2023

10.33774/apsa-2023-wqj7j

André Pimentel, Angela Wagener, Enio Frota da Silveira, Paulo Picciani, Benjamin Salles, Cristian Follmer, Oswaldo N. Oliveira Jr.

Challenging ChatGPT with Chemistry-Related Subjects

10.26434/chemrxiv-2023-xl6w3

Posted

May 25, 2023

Noriyuki Uchida, Takahiro Muraoka

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

10.26434/chemrxiv-2023-gwsl5

Posted

May 25, 2023

Yuta Nishimura, Takashi Harimoto, Takanori Suzuki, Yusuke Ishigaki

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

10.26434/chemrxiv-2023-sc6tf

Posted

May 25, 2023

Louis Godeffroy, Aleksei Makogon, Sarra Derouich, Frédéric Kanoufi, Viacheslav SHKIRSKIY

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

10.26434/chemrxiv-2022-rn77b-v3

Posted

May 25, 2023

Nitin T. Patil, Shashank P. Sancheti, Yukta Singh, Manoj V. Mane

Gold-Catalyzed 1,2-Dicarbofunctionalization of Alkynes

10.26434/chemrxiv-2023-wd2l2

Posted

May 25, 2023

Jayesh Sonawane, Ankisha Vijay, Tianyang Deng, Prakash C. Ghosh, Jesse Greener

Phototrophic microbial fuel cells for sustainable power generation and wastewater treatment

10.26434/chemrxiv-2023-2tq29

Posted

May 25, 2023

Manuel López-Ortiz, Ricardo A. Zamora, Marina I. Giannotti, Pau Gorostiza Langa

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

10.26434/chemrxiv-2023-vb0hr

Posted

May 25, 2023

Ekaterina Avilova, Evgeniia Khairullina, Elizaveta Eltysheva, Margarita Zaikina, Andrey Shishov, Dmitry Sinev, Ilya Tumkin

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

10.26434/chemrxiv-2023-b8pln

Posted

May 25, 2023

Christopher Oberschelp, Stefanie Hellweg, Eric Bradford, Stephan Pfister, Jing Huo, Zhanyun Wang

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

10.26434/chemrxiv-2023-8c86t

Posted

May 25, 2023

Xinyang Guo, Ya-Chun Chan, Tania Gautam, Ran Zhao

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

10.26434/chemrxiv-2023-vcfwf

Posted

May 25, 2023

Mohammad Hamidul Islam, Shaila Afroj, Nazmul Karim

High performance graphene-based pseudo-ductile composites

10.26434/chemrxiv-2023-v0ght

Posted

May 25, 2023

Subhajit Bhattacharjee, Chengzhi Guo, Erwin Lam, Josephin Holstein, Mariana Pereira, Christian Pichler, Chanon Pornrungroj, Motiar Rahaman, Taylor Uekert, Florian Hollfelder, Erwin Reisner

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

10.26434/chemrxiv-2023-m5rzw

Posted

May 25, 2023

Eric Dailing, Pawan Khanal, Alexander Epstein, Jeremy Demarteau, Kristin Persson, Brett Helms

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

10.26434/chemrxiv-2023-8qnfl

Posted

May 25, 2023

Leandro D. Mena, Jose L. Borioni, Sofia Caby, Patrick Enders, Miguel Argüello Cordero, Franziska Fennel, Robert Francke, Stefan Lochbrunner, Javier Ivan Bardagi

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

10.26434/chemrxiv-2023-kqf82

Posted

May 25, 2023

Binjie Cui, Ajay Jha, Hong-Guang Duan

Interplay of Intermolecular and Intramolecular Vibrations Mediates Ultrafast Singlet Fission

10.26434/chemrxiv-2023-x2frn

Posted

May 25, 2023

Alberto Garrido-Castro, Yuta Hioki, Yoshifumi Kusumoto, Kyohei Hayashi, Jeremy Griffin, Kaid Harper, Yu Kawamata, Phil Baran

Scalable Electrochemical Decarboxylative Olefination Driven by Alternating Polarity

10.26434/chemrxiv-2023-49z1z

Posted

May 25, 2023

Thomas Testoff, Lichang Wang

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

10.26434/chemrxiv-2023-f1vh9

Posted

May 25, 2023

Jan Petrovcic, Yaroslav Boyko D., Alexander S. Shved, Giovanni Lenardon, Christophe Salome, Quentin Lefebvre, Thomas Fessard, David Sarlah

Dewar Pyridines: Conformationally Programmable Piperidine Isosteres

10.26434/chemrxiv-2023-jgr4j

Posted

May 25, 2023

Simon Lennard Schumann, Simon Kotnig, Yury Kutin, Maria Drosou, Lukas Stratmann, Yana Streltsova, Alexander Schnegg, Dimitrios Pantazis, Guido Clever, Müge Kasanmascheff

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

10.26434/chemrxiv-2023-kvfpw

Posted

May 25, 2023

Philipp Schmeinck, Dragana Sretenovic, Jasper Guhl, Ralf Kühnemuth, Claus A. M. Seidel, Christel M. Marian, Markus Suta, Christian Ganter

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

10.26434/chemrxiv-2023-3k5bl

Posted

May 25, 2023

Debabrata Maiti, Sudip Maiti, Pintu Ghosh, Dineshkumar Raja, Sudev Ghosh, Sagnik Chatterjee, Velayudham Sankar, Sayan Roy, Goutam Kumar Lahiri

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

10.26434/chemrxiv-2023-t6s5l

Posted

May 25, 2023

Lewis Wedgewood, Cody Mischel

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.

10.26434/chemrxiv-2023-l3sgl

Posted

May 26, 2023

Raitis Bobrovs, Laura Drunka, Iveta Kaņepe, Aigars Jirgensons, Amedeo Caflisch, Matteo Salvalaglio, Kristaps Jaudzems

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

10.26434/chemrxiv-2023-mvrnj

Posted

May 26, 2023

Jason Dutton, Tania _, Lachlan Sharp-Bucknall, Lachlan Barwise

Electrophilic Activation of Molecular Bromine Mediated by I(III)

10.26434/chemrxiv-2023-gx3fk

Posted

May 26, 2023

Longhui Yu, Shangzhao Li, Tsoh Lam Cheung, Wenchao Liu, Dexiu Yan, Yudai Matsuda, Yusuke Kobayashi, Zhihong Guo, Pei-Yuan Qian, Hugh Nakamura

Short, Chemoenzymatic Access to Cyctetryptomycin A and B

10.26434/chemrxiv-2023-blnqs

Posted

May 26, 2023

Rae Corrigan, Andrew Thiel, Jack Lynn, Thomas Casavant, Pengyu Ren, Jay Ponder, Michael Schnieders

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

10.26434/chemrxiv-2023-cbb38-v2

Posted

May 26, 2023

Vanesa Muñoz-Perales, Maxime van der Heijden, Pablo Ángel García-Salaberri, Marcos Vera Coello, Antoni Forner-Cuenca

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

10.26434/chemrxiv-2023-tt5st-v2

Posted

May 26, 2023

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

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

10.26434/chemrxiv-2023-78956

Posted

May 26, 2023

Haojun Xia, Alan Strayer, Arvind Ravikumar

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

10.26434/chemrxiv-2023-np05q-v2

Posted

May 26, 2023

Jenna Brown, Tecle Rufael, Matthew Harrison, Selina Roman-White, Gregory Ross, Fiji George, Daniel Zimmerle

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

10.26434/chemrxiv-2023-dq01m-v3

Posted

May 26, 2023

Xinpei Cai, Lei Li, Ye-Cheng Wang, Jianhan Zhou, MINGJI DAI

Concise Total Syntheses of Phleghenrines A and C

10.26434/chemrxiv-2023-8f4rz

Posted

May 26, 2023

David Malaspina, Francesc Teixidor, Clara Viñas, JORDI FARAUDO

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

10.26434/chemrxiv-2023-fr1jr

Posted

May 26, 2023

Jeremy Brals, Thomas McGuire, Allan Watson

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

10.26434/chemrxiv-2023-m5d6s

Posted

May 26, 2023

Jan-Erik Siewert, Braulio M. Puerta Lombardi, Nora Janssen, Roland Roesler, Christian Hering-Junghans

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

10.26434/chemrxiv-2023-1f1ct

Posted

May 26, 2023

Miguel Bernus, Daniele Mazzarella, Jelena Stanic, Ziran Zhai, Alejandro Yeste Vazquez, Omar Boutureira, Andrea Gargano, Tom Grossmann, Timothy Noel

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

10.26434/chemrxiv-2023-gngqd

Posted

May 26, 2023

Margaret G. Lakomy, Ava C. Del Rio, Ramesh Giri

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

10.26434/chemrxiv-2023-dghwg

Posted

May 26, 2023

Molhm Nassir, Michał Ociepa, Hai-Jun Zhang, Lauren Grant, Bryan Simmons, Martins Oderinde, Yu Kawamata, Anthony Cauley, Michael Schmidt, Martin Eastgate, Phil Baran

Stereocontrolled Radical Thiophosphorylation

10.26434/chemrxiv-2023-jtc42

Posted

May 26, 2023

Glory Russell-Parks, Noemi Leick, Maxwell Marple, Nicholas Strange, Brian Trewyn, Simon Pang, Wade Braunecker

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

10.26434/chemrxiv-2023-4vdb1

Posted

May 26, 2023

Štěpán Sršeň, O. Anatole von Lilienfeld, Petr Slavicek

Fast and accurate excited states predictions: Machine learning and diabatization

10.26434/chemrxiv-2023-9pxq1

Posted

May 26, 2023

Michael Schatz, Johannes Kochs, Sven Jovanovic, Rüdiger-A. Eichel, Josef Granwehr

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

10.26434/chemrxiv-2023-q80nz

Posted

May 26, 2023

Wenwen Diao, James D. Farrell, Binju Wang, Fangfu Ye, Zhanfeng Wang

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

10.26434/chemrxiv-2023-3pv3c

Posted

May 26, 2023

Yuki Ide, Hayato Shirakura, Taichi Sano, Muthuchamy Murugavel, Yuya Inaba, Sheng Hu, Ichigaku Takigawa, Yasuhide Inokuma

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

10.26434/chemrxiv-2023-3gdsb

Posted

May 26, 2023

Jingyang Qin, Manuel Barday, Samikshan Jana, Nil Sanosa, Ignacio Funes-Ardoiz, Christopher Teskey

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

10.26434/chemrxiv-2023-3rshq

Posted

May 29, 2023

Annie Westerlund, Bente Barge, Lewis Mervin, Samuel Genheden

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

10.26434/chemrxiv-2023-2nf51

Posted

May 29, 2023

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

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

10.26434/chemrxiv-2023-z8jvt-v2

Posted

May 29, 2023

Do Young Maeng, V. Faye McNeill

Numerical Simulations of Synthetic Ester Hydrolysis in the Indoor Environment

10.26434/chemrxiv-2023-pz7gj-v2

Posted

May 29, 2023

Lance Kavalsky, Vinay Hegde, Bryce Meredig, Venkatasubramanian Viswanathan

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

10.26434/chemrxiv-2023-vmbt3-v2

Posted

May 29, 2023

Santosh Adhikari, Jacob Clary, Ravishankar Sundararaman, Charles Musgrave, Derek Vigil-Fowler, Christopher Sutton

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

10.26434/chemrxiv-2023-n6p86

Posted

May 29, 2023

Rina Bhowmick, Sabyasachi Roy Chowdhury, Bess Vlaisavljevich

Molecular Geometry and Electronic Structure of Copper Corroles

10.26434/chemrxiv-2023-5w45b

Posted

May 29, 2023

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

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

10.26434/chemrxiv-2022-r3pkd-v2

Posted

May 29, 2023

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

Ambient catalyst free nitrogen fixation with water dimer radical cation

10.26434/chemrxiv-2023-6j38m-v3

Posted

May 29, 2023

yihe Xu, yifan Cheng, Song Yinxuan, Haibo Ma

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

10.26434/chemrxiv-2023-0v6k8

Posted

May 29, 2023

Zijin Zhang, Hongmei Gao, Jiaqi Liu, Tianyu Wu, Mengyi Qiu, Jinbo Wang, Ru Chen

Study on ordered anode in proton exchange membrane water electrolysers

10.26434/chemrxiv-2023-pw7l8-v2

Posted

May 29, 2023

Ju Li, Zhen Zhang, Dawei Xi, Zhichu Ren

A carbon-efficient bicarbonate electrolyzer

10.26434/chemrxiv-2023-ddv9j

Posted

May 29, 2023

Michael Backenköhler, Paula Linh Kramer, Joschka Groß, Gerrit Großmann, Roman Joeres, Azat Tagirdzhanov, Dominique Sydow, Hamza Ibrahim, Floriane Odje, Verena Wolf, Andrea Volkamer

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

10.26434/chemrxiv-2023-kz1pb

Posted

May 29, 2023

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

Eric Fell, Michael Aziz

10.26434/chemrxiv-2023-3vbn6

Posted

May 29, 2023

Toshiki Ochiai, Tensei Inukai, Manato Akiyama, Kairi Furui, Masahito Ohue, Nobuaki Matsumori, Shinsuke Inuki, Motonari Uesugi, Toshiaki Sunazuka, Kazuya Kikuchi, Hideaki Kakeya, Yasubumi Sakakibara

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

10.26434/chemrxiv-2023-pjl0w-v2

Posted

May 29, 2023

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

First Total Synthesis of (–)-Merrillianin

10.26434/chemrxiv-2022-0k1bz-v2

Posted

May 29, 2023

Liman Hou, Yushuang Zhang, Yipeng Zhang, Shang-Da Jiang, Mingfeng Wang

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

10.26434/chemrxiv-2023-9z1jc

Posted

May 29, 2023

Tian Zeng, Zuo Hang Yu, Edmund C. M. Tse

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

10.26434/chemrxiv-2023-558kt

Posted

May 29, 2023

Matthew S. Johnson, Maciej Gierada, Eric D. Hermes, David H. Bross, Khachik Sargsyan, Habib N. Najm, Judit Zador

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

10.26434/chemrxiv-2023-2xpfq

Posted

May 29, 2023

Allison Selinger, Fraser Hof

Adaptive Supramolecular Networks: Emergent Sensing from Complex Systems

10.26434/chemrxiv-2023-2wr6j

Posted

May 29, 2023

Himani Ahuja, Harleen Kaur, Rebeca Arevalo

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

10.26434/chemrxiv-2023-w5l6k

Posted

May 29, 2023

Tania Gautam, Erica Kim, Lisa Ng, Vikram Choudhary, Jessica Lima Amorim, Max Loebel Roson, Ran Zhao

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

10.26434/chemrxiv-2023-nc765

Posted

May 29, 2023

Linwei Zeng, Jiaming Li, Yanxin Huang, Fengzhi Zhang, Sunliang Cui

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

10.26434/chemrxiv-2023-5fgvp-v2

Posted

May 29, 2023

Stiv Llenga, Ganna Gryn'ova

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

10.26434/chemrxiv-2023-9pggs-v2

Posted

May 29, 2023

Alexis Wolfel, Minye Jin, Nuno Araújo-Gomes, Malin Becker, Jeroen Leijten, Liliana Moreira Teixeira, Julieta I. Paez

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

10.26434/chemrxiv-2023-1plrm

Posted

May 29, 2023

Wanying Wang, Jiu Chen, Edmund C. M. Tse

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

10.26434/chemrxiv-2023-fv4tm

Posted

May 30, 2023

Xu Yu, Qianfeng Li, Kezheng Liao, Yumin Li, Xinming Wang, Yang Zhou, Yongmei Liang, Jian Zhen Yu

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

10.26434/chemrxiv-2023-ctldb

Posted

May 30, 2023

Anastasiia Delova, Raul Losantos, Jéremy Pecourneau, Maxime Mourer, Andreea Pasc, Antonio Monari

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

10.26434/chemrxiv-2023-0nzgm

Posted

May 30, 2023

Ian Chagunda, Tiago Fisher, Makenna Schierling, Scott McIndoe

The poisonous truth about the mercury drop test: the effect of elemental mercury on Pd(0) and Pd(II)ArX intermediates

10.26434/chemrxiv-2023-mfngl

Posted

May 30, 2023

Yu Zhang, Jinhui Yu, Hongwei Song, Minghui Yang

Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH3/H/O Radicals

10.26434/chemrxiv-2023-b7sgl

Posted

May 30, 2023

Kohei Motoki, Hirotoshi Mori

Beyond Born-Oppenheimer pharmaceutical quantum chemistry of thalidomide analogs and deuterium substituents

10.26434/chemrxiv-2023-g81cw

Posted

May 30, 2023

Sheng-Yu Wang, Jun-Rong Zhang, Meiyuan Guo, Weijie Hua

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

10.26434/chemrxiv-2023-56gvk

Posted

May 30, 2023

Alex H. Y. Chan, Terence C. S. Ho, Finian James Leeper

Open-chain thiamine analogues as potent inhibitors of thiamine pyrophosphate (TPP)-dependent enzymes

10.26434/chemrxiv-2023-4f4hq

Posted

May 30, 2023

Sarah Boudreau, Sabahudin Hrapovic, Yali Liu, Alfred C. W. Leung, Edmond Lam, Francesca M. Kerton

Isolation of Hydroxyapatite from Atlantic Salmon Processing Waste Using an Enzyme Cocktail

10.26434/chemrxiv-2023-2kl7c-v2

Posted

May 30, 2023

Casey Olen, Andrew Zahrt, Sean Reilly, Danielle Schultz, Khateeta Emerson, David Candito, Neil Strotman, Scott Denmark

Chemoinformatic Catalyst Selection Methods for the Optimization of Copper-Bis(oxazoline) Mediated, Asymmetric, Vinylogous Mukaiyama Aldol Reactions

10.26434/chemrxiv-2023-q1g81-v2

Posted

May 30, 2023

Chae Yun Bae, Hamid Esmaeili, Syed Zamin, Min Jeong Seol, Eunmi Hwang, Suk Kyung Beak, Younghoon Song, Bhuvnesh Bharti, Jangwook Jung

Quantification of Solution-Free Blood Cell Staining by Sorption Kinetics of Romanowsky Stains to Agarose Gels

10.26434/chemrxiv-2023-7mclf

Posted

May 30, 2023

Carlos Crespo-Hernández, Cameron A. Griffith, Sarah E. Krul, Sean J. Hoehn, Erqian Mao, Grace Sleyko

Excited State Dynamics of Dibenzothiophene Derivatives

10.26434/chemrxiv-2023-kwwr2

Posted

May 30, 2023

Kan Hatakeyama-Sato, Seigo Watanabe, Naoki Yamane, Yasuhiko Igarashi, Kenichi Oyaizu

Using GPT-4 in Parameter Selection of Materials Informatics: Improving Predictive Accuracy Amidst Data Scarcity and 'Ugly Duckling' Dilemma

10.26434/chemrxiv-2023-f9lxl

Posted

May 30, 2023

Guodu Liu, Tao Zhang, Rongrong Lv, Yuxue Cao, Liying Zheng, Yaping Cheng, Jian Yang, Shaofang Zhou

Ni-catalyzed enantio- stereoselective synthesis of chiral chromans with quaternary allylic siloxanes and their antitumor activity

10.26434/chemrxiv-2023-bjd3r

Posted

May 30, 2023

Tetsuya Yamamoto, Koji Kubota, Hajime Ito

Dissolution-limited reactions in solid-state synthesis

10.26434/chemrxiv-2023-0w74n

Posted

May 30, 2023

Catalysis distillation neural network for the few-shot open catalyst challenge

Bowen Deng

10.26434/chemrxiv-2023-94zd8

Posted

May 30, 2023

Hideshi Ooka, Marie E. Wintzer, Hirokazu Komatsu, Kiyohiro Adachi, Ailong Li, Shuang Kong, Daisuke Hashizume, Atsushi Mochizuki, Ryuhei Nakamura

Dissipation Lifetime of Catalysis as a Dynamical System

10.26434/chemrxiv-2023-7w3gk

Posted

May 30, 2023

Rosaria Ciriminna, Richard M. Laine, Mario Pagliaro

Biobased silicon and biobased silica: two production routes whose time has come

10.26434/chemrxiv-2023-qvz8z

Posted

May 30, 2023

Anubhav Goswami, Romin Gogoi, Arpita Panda, Aakash Chandresh Sheth, Garima Jindal

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

10.26434/chemrxiv-2023-ksf8p-v2

Posted

May 30, 2023

Nidhi Gour, Haren Gosai, Monisha Patel, Ajay Patel, Akshar Vaishnani

Antimicrobial activity of self-assembled structures formed by protected amino acids

10.26434/chemrxiv-2023-kh12l

Posted

May 30, 2023

Maxim Likhatski, Roman Borisov, Olga Fetisova, Anastasia Ivaneeva, Denis Karpov, Evgeny Tomashevich, Anton Karacharov, Sergey Vorobyev, Elena Mazurova, Yuri Mikhlin

Specificity of thermal stability and reactivity of two-dimensional layered Cu-Fe sulfide - Mg-based hydroxide compounds (valleriites)

10.26434/chemrxiv-2023-3rzs3

Posted

May 30, 2023

Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

10.26434/chemrxiv-2023-br1h5

Posted

May 30, 2023

Felix Krischer, Mike Jörges, Tsz-Fai Leung, Heidar Darmandeh, Viktoria H. Gessner

Selectivity Control of the Ligand Exchange at Carbon in α-Metallated Ylides as Route to Ketenyl Anions

10.26434/chemrxiv-2023-tmg4m

Posted

May 30, 2023

Wataru Atsumi, Keiichi Kawabata, Mina Yamane, Miku Oi, Harunobu Mitsunuma, Youhei Sohma, Yukiko Hori, Taisuke Tomita, Motomu Kanai

Rose Bengal Promoted Catalytic Amyloid-β Oxygenation via Sono-Activation

10.26434/chemrxiv-2023-6kdlb

Posted

May 30, 2023

Alexander Boschitsch, marcia fenley

Electrostatic Potential Maps on Molecular Surfaces Using Least Squares Reconstruction

10.26434/chemrxiv-2023-z3bkm-v2

Posted

May 30, 2023

Michael Armbruster, Scott Grady, Kevin Cho, Gary Patti, Benjamin Bythell, Christopher Arnatt, James Edwards

High Throughput Metabolomics using 96-plex Isotope Tagging

10.26434/chemrxiv-2023-zrjth

Posted

May 31, 2023

Physics and Astronomy

DOUBLE CHARGE ON THE SURFACE OF THE SUN AND STARS

Yeldos Svanbayev

10.33774/coe-2023-s194g-v2

Posted

May 31, 2023

Einstein’s Mass-Energy Equivalence and Relativistic Mass derived from Newton’s Second Law of Motion

Chinnaraji Annamalai

Posted

May 31, 2023

10.33774/coe-2023-k8m2z

Varun Rishi, Neil Cole-Filipiak, Krupa Ramasesha, Laura M. McCaslin

Unveiling the UV photofragmentation pathways of dimethyl disulfide initiated by a Rydberg excitation

10.26434/chemrxiv-2023-bnj1b

Posted

May 31, 2023

Jacob Clary, Mauro Del Ben, Ravishankar Sundararaman, Derek Vigil-Fowler

Impact of solvation on the GW quasiparticle spectra of molecules

10.26434/chemrxiv-2023-6zlbh

Posted

May 31, 2023

Sourav Dey, Sarai Folkestad, Alexander Paul, Henrik Koch, Anna Krylov

Core-Ionization Spectrum of Liquid Water

10.26434/chemrxiv-2023-nm4vk

Posted

May 31, 2023

Josefine Hvarregaard Andersen, Christof Hättig, Sonia Coriani, Petr Stepanek

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

10.26434/chemrxiv-2023-p3bh1

Posted

May 31, 2023

Florian Gaulhofer, Markus Metzger, Alexander Peschl, Dirk Ziegenbalg

Development and hydrodynamic characterization of a modular mini-plant photoreactor

10.26434/chemrxiv-2023-d6sdv-v3

Posted

May 31, 2023

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

“Matthew Effect in Aggregate Emission”: General Design Strategy of Fluorogenic Bioorthogonal Nanoprobes with Ultrahigh Emission Enhancement

10.26434/chemrxiv-2023-0tz14

Posted

May 31, 2023

Nidhi Gour, Ankita Jaiswal, , Monisha Patel, Neeraja Revi, Aravind Rengan, Sandeep Verma

Aggregation characteristics of non-aromatic polar amino acids and its association to amyloids

10.26434/chemrxiv-2023-9lk05-v3

Posted

May 31, 2023

Laura Scalfi, Maximilian R. Becker, Roland R. Netz, Marie-Laure Bocquet

Single Atom Catalysis in aqueous conditions: enhanced interfacial water dissociation on a Fe-porphyrin graphene defect

10.26434/chemrxiv-2023-31hbx

Posted

May 31, 2023

Teaching Civics in the Digital Age: The Use of Traditional and Innovative Pedagogies

Diana Owen