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Materials Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-vn939-v2

Analytical Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2022-pjkg3-v2

Materials Science

Working Paper

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

Nicolas Castel, François-Xavier Coudert

Posted

May 02, 2023

10.26434/chemrxiv-2023-d2wxz-v3

Inorganic Chemistry

Working Paper

How does bending the uranyl unit influence its spectroscopy and luminescence

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-m3spw-v2

Analytical Chemistry

Working Paper

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

Victor Kwan, Pranav Ballaney, Titiksha Titiksha, Styliani Consta

Posted

May 02, 2023

10.26434/chemrxiv-2023-p3188-v3

Materials Science

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-1k3bw

Analytical Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-bgs62

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-38666

Catalysis

Working Paper

Automated Multiscale Universal Simulation Environment

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-zms3n

Physical Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-w9c0z

Physical Chemistry

Working Paper

Crowding alters F-actin secondary structure and hydration

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-b88nb

Theoretical and Computational Chemistry

Working Paper

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

Ramon Alain Miranda-Quintana, Lexin Chen, Jens Smiatek

Posted

May 02, 2023

10.26434/chemrxiv-2023-33l70

Organic Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-w0p5m

Catalysis

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-bhl32

Physical Chemistry

Review

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-pjf8t

Theoretical and Computational Chemistry

Working Paper

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

Ravipas Aphikulvanich, Natapol Pornputtapong, Duangdao Wichadakul

Posted

May 02, 2023

10.26434/chemrxiv-2023-lv2m1

Organic Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-vd6gz

Energy

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-t8v3m

Chemical Engineering and Industrial Chemistry

Working Paper

Simple lattice model explains equilibrium separation phenomena in glassy polymers

Tianmu Yuan, Maria Grazia De Angelis, Lev Sarkisov

Posted

May 02, 2023

10.26434/chemrxiv-2023-wbzpt

Theoretical and Computational Chemistry

Working Paper

Using Neural Network Potentials to efficiently calculate indirect free energy estimates

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H. Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder

Posted

May 02, 2023

10.26434/chemrxiv-2023-qq206

Nanoscience

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-c3nhg

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-k3r73

Inorganic Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-zltxf

Catalysis

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-9r9w1

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 02, 2023

10.26434/chemrxiv-2023-dlv5t

Biological and Medicinal Chemistry

Working Paper

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

Syeda Amna Arshi, Manisha Chauhan, Amit Sharma

Posted

May 02, 2023

10.26434/chemrxiv-2023-58sfj-v3

Analytical Chemistry

Review

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

Rahul Sharma, Amit Patel

Posted

May 02, 2023

10.26434/chemrxiv-2023-lwrsl

Polymer Science

Working Paper

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

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-dhpw2-v2

Catalysis

Working Paper

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

Ikechukwu Udema

Posted

May 03, 2023

10.26434/chemrxiv-2023-sh0bx

Analytical Chemistry

Working Paper

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

Xiangtang Li, Hang Hu, Julia Laskin

Posted

May 03, 2023

10.26434/chemrxiv-2023-tldbh

Analytical Chemistry

Working Paper

Exploring different carbon allotrope thermoplastic composites for electrochemical sensing

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

Posted

May 03, 2023

10.26434/chemrxiv-2022-l6xb3-v2

Organic Chemistry

Working Paper

Critical theoretical analysis of supramolecular chirogenesis in a sterically hindered porphyrin

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-nkggc

Theoretical and Computational Chemistry

Working Paper

Modeling molecular ensembles with gradient-domain machine learning force fields

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-wdd1r-v2

Earth, Space, and Environmental Chemistry

Working Paper

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

Sunanda Panda, Ayusman Chiranjibi, Devesh Awasthi, Anakuthil Anoop

Posted

May 03, 2023

10.26434/chemrxiv-2023-hfcl7-v2

Analytical Chemistry

Working Paper

Rheological profiles of DNA extracts from forensic bloodstain samples

Colin Elliott, Theresa Stotesbury

Posted

May 03, 2023

10.26434/chemrxiv-2023-m33nt-v2

Organic Chemistry

Working Paper

The Intrinsic Barrier Width and its Role in Chemical Reactivity

Guanqi Qiu, Peter Richard Schreiner

Posted

May 03, 2023

10.26434/chemrxiv-2023-sfc7c

Inorganic Chemistry

Working Paper

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

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-db3rm

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-vv5cq

Catalysis

Working Paper

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

Oleksii Zhelavskyi, Yin-Jia Jhang, Pavel Nagorny

Posted

May 03, 2023

10.26434/chemrxiv-2023-05bnl

Catalysis

Working Paper

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

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-0xbh5

Materials Science

Working Paper

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

Scott Danielsen, Alexander Semenov, Michael Rubinstein

Posted

May 03, 2023

10.26434/chemrxiv-2023-1hz22

Nanoscience

Working Paper

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

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-s1460

Catalysis

Working Paper

Reductive C–O Silylation by Rhodium/Lanthanum Cooperative Catalysis

Rin Seki, Hikaru Takaya, Yoshiaki Nakao

Posted

May 03, 2023

10.26434/chemrxiv-2023-334xx

Inorganic Chemistry

Working Paper

Assembly of six types of heteroleptic Pd2L4 cages under kinetic control

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-hht0b

Inorganic Chemistry

Review

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

Rene Vernon

Posted

May 03, 2023

10.26434/chemrxiv-2023-gx7rw

Chemical Education

Working Paper

Electron configurations and the group 3 question

Rene Vernon

Posted

May 03, 2023

10.26434/chemrxiv-2023-lglgb

Theoretical and Computational Chemistry

Review

Generative adversarial networks and diffusion models in material discovery

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

Posted

May 03, 2023

10.26434/chemrxiv-2022-6l4pm-v2

Energy

Working Paper

Comparison of the Gaussian plume and puff atmospheric dispersion models for methane modeling on oil and gas sites

Meng Jia, William Daniels, Dorit Hammerling

Posted

May 03, 2023

10.26434/chemrxiv-2023-hc95q-v2

Inorganic Chemistry

Working Paper

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

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

Posted

May 03, 2023

10.26434/chemrxiv-2023-zfkpj

Theoretical and Computational Chemistry

Working Paper

SmilesFormer: Language Model for Molecular Design

Joshua Owoyemi, Nazim Medzhidov

Posted

May 03, 2023

10.26434/chemrxiv-2023-m1gj4

Analytical Chemistry

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-fvrjl

Polymer Science

Working Paper

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

Yisong Wang, Zepeng Zhang, Yan Xu

Posted

May 04, 2023

10.26434/chemrxiv-2023-cfjw4

Nanoscience

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-g56vc

Theoretical and Computational Chemistry

Working Paper

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

Tarek Scheele, Tim Neudecker

Posted

May 04, 2023

10.26434/chemrxiv-2023-nrgnw

Earth, Space, and Environmental Chemistry

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-fcddk

Organic Chemistry

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-f7d2q

Catalysis

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-rrxpw

Materials Chemistry

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2022-4ppf0-v2

Materials Chemistry

Working Paper

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

Gen Hayase

Posted

May 04, 2023

10.26434/chemrxiv-2023-ctwd7-v2

Analytical Chemistry

Working Paper

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

Nicolas Mazzella, Mariem Fadhlaoui, Aurélie Moreira, Soizic Morin

Posted

May 04, 2023

10.26434/chemrxiv-2022-7cjgc-v4

Biological and Medicinal Chemistry

Working Paper

Host Dynamics under General-Purpose Force Fields

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Posted

May 04, 2023

10.26434/chemrxiv-2023-fcnb1-v2

Chemical Engineering and Industrial Chemistry

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-q988s

Materials Chemistry

Working Paper

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

Xining Chen, Mark Andrews

Posted

May 04, 2023

10.26434/chemrxiv-2023-545nv-v2

Materials Chemistry

Working Paper

Heterogeneous Polymeric Matrix Induced Room-temperature Phosphorescence

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-m1cm1

Theoretical and Computational Chemistry

Working Paper

Neural potentials of proteins extrapolate beyond training data

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

Posted

May 04, 2023

10.26434/chemrxiv-2022-41f04-v3

Energy

Working Paper

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

Jiahao Ye, Jin-Chong Tan

Posted

May 04, 2023

10.26434/chemrxiv-2023-w2p81-v2

Theoretical and Computational Chemistry

Working Paper

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

Martin Vondrák, Karsten Reuter, Johannes T. Margraf

Posted

May 04, 2023

10.26434/chemrxiv-2023-n0dxz

Theoretical and Computational Chemistry

Working Paper

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

Mingyu Jeon, Ohmin Kwon, Jihan Kim

Posted

May 04, 2023

10.26434/chemrxiv-2023-7mm1f

Analytical Chemistry

Working Paper

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

Hannah Britt, Aisha Ben-Younis, Nathanael Page, Konstantinos Thalassinos

Posted

May 04, 2023

10.26434/chemrxiv-2023-54dg1

Theoretical and Computational Chemistry

Working Paper

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

Aslıhan Hepguler, Pelin Ulukan, Saron Catak

Posted

May 04, 2023

10.26434/chemrxiv-2023-32k8h

Analytical Chemistry

Working Paper

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

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-tmlt3

Theoretical and Computational Chemistry

Working Paper

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

Adrian Gordon, Jason Goodpaster

Posted

May 04, 2023

10.26434/chemrxiv-2023-bz2sr

Theoretical and Computational Chemistry

Working Paper

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

Quin Hu, Andrew Johannesen, Daniel Graham, Jason Goodpaster

Posted

May 04, 2023

10.26434/chemrxiv-2023-13cv6

Physical Chemistry

Working Paper

Disappearing Polymorphs Reappear in the Mill: The Case of Ritonavir

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-gz7kb

Materials Chemistry

Review

A Critical Review on Materials for Solid Oxide Fuel Cell Components

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

Posted

May 04, 2023

10.26434/chemrxiv-2023-txrf8

Theoretical and Computational Chemistry

Working Paper

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

Zisheng Zhang, Ive Hermans, Anastassia N. Alexandrova

Posted

May 04, 2023

10.26434/chemrxiv-2023-bw2rm

Earth, Space, and Environmental Chemistry

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-c5mfj

Polymer Science

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-d5d3r

Catalysis

Working Paper

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

Ye Lin, Tristan von Münchow, Lutz Ackermann

Posted

May 05, 2023

10.26434/chemrxiv-2023-7g4z2

Biological and Medicinal Chemistry

Review

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

Pragadeeshwara Rao R

Posted

May 05, 2023

10.26434/chemrxiv-2023-900l3

Organic Chemistry

Working Paper

Enantioselective radical cascade cyclization via Ti-catalyzed redox relay

Peng Yu, Wen Zhang, Song Lin

Posted

May 05, 2023

10.26434/chemrxiv-2023-v69tq

Catalysis

Working Paper

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

Morten Weiss, Roland Marschall

Posted

May 05, 2023

10.26434/chemrxiv-2023-tgc4v-v2

Theoretical and Computational Chemistry

Working Paper

Understanding chiral proton organocatalysis using cinchonium derivatives

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-8jzsp

Materials Chemistry

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-8r2w6

Agriculture and Food Chemistry

Working Paper

1H NMR metabolic profiling for the differentiation of fish species

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-r2m12

Inorganic Chemistry

Working Paper

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

Aditya Nandy, Michael Taylor, Heather Kulik

Posted

May 05, 2023

10.26434/chemrxiv-2023-rpqv6

Organometallic Chemistry

Working Paper

Low-valent main group catalysis under ambient conditions

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-p4rn7

Materials Science

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-7pmp2

Chemical Education

Working Paper

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

Audrey Crom, Kate Holley, Jeremy Feldblyum

Posted

May 05, 2023

10.26434/chemrxiv-2023-9tmfh

Organic Chemistry

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-7cf9d

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-34g9n

Earth, Space, and Environmental Chemistry

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-rpcn4

Analytical Chemistry

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-sptss

Catalysis

Working Paper

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

Patrick Melix, Randall Q. Snurr

Posted

May 05, 2023

10.26434/chemrxiv-2023-ghbpv

Physical Chemistry

Working Paper

Optically enhanced solid-state 1H NMR spectroscopy

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-gdmxs

Materials Chemistry

Working Paper

Accelerating materials discovery by high-throughput GIWAXS characterization of quasi-2D formamidinium metal halide perovskites

Jonghee Yang, Juanita Hidalgo, Sergei V. Kalinin, Juan-Pablo Correa-Baena, Mahshid Ahmadi

Posted

May 05, 2023

10.26434/chemrxiv-2023-x7sfr-v2

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 05, 2023

10.26434/chemrxiv-2023-dp5kt-v2

Organic Chemistry

Working Paper

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

Simon Lambert, Kristin Bartik, Ivan Jabin

Posted

May 08, 2023

10.26434/chemrxiv-2023-x4rhj

Energy

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-zq6zb

Inorganic Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-kqbhs

Organometallic Chemistry

Working Paper

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

Yuto Suga, Yusuke Sunada

Posted

May 08, 2023

10.26434/chemrxiv-2023-d7jfc

Theoretical and Computational Chemistry

Working Paper

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

Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato

Posted

May 08, 2023

10.26434/chemrxiv-2023-pqtpd

Catalysis

Working Paper

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-hnb4l

Analytical Chemistry

Working Paper

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

Krishanthi Weerasinghe, Lichang Wang

Posted

May 08, 2023

10.26434/chemrxiv-2023-pjg54-v2

Materials Science

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-v9vsf

Theoretical and Computational Chemistry

Review

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

Unmesh Mondal, Ivan Girotto, Ali Hassanali, Prasenjit Ghosh

Posted

May 08, 2023

10.26434/chemrxiv-2023-b1nr2

Organic Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-2dfrv-v2

Catalysis

Working Paper

A Lewis Acid-Controlled Enantiodivergent Epoxidation

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-cdpqb

Inorganic Chemistry

Working Paper

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

Steven G. Dannenberg, Rory Waterman

Posted

May 08, 2023

10.26434/chemrxiv-2023-w44vg

Materials Science

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-v9jwh-v2

Catalysis

Working Paper

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

Sophia Weng, Wei Lun Toh, Yogesh Surendranath

Posted

May 08, 2023

10.26434/chemrxiv-2023-cxzcz

Catalysis

Working Paper

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

Campbell Andersen, Dylan W. Domaille

Posted

May 08, 2023

10.26434/chemrxiv-2023-k4vl8

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-6vmqd

Materials Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-m977f

Catalysis

Review

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-kmb19-v2

Catalysis

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-vjn0d

Nanoscience

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-mw9cf

Materials Science

Working Paper

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

Stefan Stanescu, Dana Stanescu, Adam Hitchcock

Posted

May 08, 2023

10.26434/chemrxiv-2023-sgjbr-v2

Physical Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-j1z06

Inorganic Chemistry

Working Paper

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

Michael Land, Justin Lomax, Sean Barry

Posted

May 08, 2023

10.26434/chemrxiv-2023-f5gck

Physical Chemistry

Working Paper

Coherent Dynamic Nuclear Polarization using Chirped Pulses

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-c8gpf

Biological and Medicinal Chemistry

Working Paper

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Samuel Homberg, Menke Janosch, Garrett M. Morris, Oliver Koch

Posted

May 08, 2023

10.26434/chemrxiv-2023-1hxxc

Organic Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-wgwn7

Materials Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-8gd8z

Organic Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-jm9nw

Biological and Medicinal Chemistry

Review

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

Souleymane Coulibaly, Ablo Evrard, Amit Kumar, Drissa Sissouma

Posted

May 08, 2023

10.26434/chemrxiv-2023-trm05-v3

Energy

Working Paper

Atomic layer deposited α−MoO3 thin films as a promising solid-state hydrogen storage material

David Maria Tobaldi, Vittorianna Tasco, Gianluca Balestra, Daniela Lorenzo, Maria Grazia Manera, Adriana Passaseo, Marco Esposito, Massimo Cuscunà

Posted

May 08, 2023

10.26434/chemrxiv-2023-r7r6k

Inorganic Chemistry

Working Paper

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

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

Posted

May 08, 2023

10.26434/chemrxiv-2023-g93l7

Theoretical and Computational Chemistry

Working Paper

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

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Posted

May 09, 2023

10.26434/chemrxiv-2023-dd1hc-v2

Materials Science

Working Paper

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-hs774

Materials Chemistry

Review

Design rules for obtaining narrow luminescence from semiconductors made in solution

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-r3f3x-v2

Catalysis

Working Paper

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-szl7b

Analytical Chemistry

Working Paper

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-flm12

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-2chk1

Physical Chemistry

Review

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-hmthq

Materials Chemistry

Working Paper

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

Paige Moncure, Jill Millstone, Jennifer Laaser

Posted

May 09, 2023

10.26434/chemrxiv-2023-8s33h

Materials Chemistry

Working Paper

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-2vvgx

Physical Chemistry

Working Paper

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-snjd9

Catalysis

Working Paper

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

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

Posted

May 09, 2023

10.26434/chemrxiv-2023-0jq0h

Theoretical and Computational Chemistry

Working Paper

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

Elham Mazarei, Christopher Penschke, Peter Saalfrank

Posted

May 10, 2023

10.26434/chemrxiv-2023-q8v5s-v3

Analytical Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-qw4q6-v2

Materials Science

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-z877v-v2

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2022-332f2-v3

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-6bdkz-v4

Energy

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-lc7d9-v2

Biological and Medicinal Chemistry

Working Paper

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

Lei Han, Yucui Zhang, Baojian Huang, Xuhui Bian

Posted

May 10, 2023

10.26434/chemrxiv-2022-2s6hm-v2

Catalysis

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-12cdx-v2

Materials Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-6bhsx

Catalysis

Working Paper

AgFe dual cocatalyst for selective conversion of CO2 using K2YTa5O15 photocatalyst

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-lwvwn

Organic Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-w4lmg

Analytical Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-b1zk4

Physical Chemistry

Working Paper

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

Xin Gong, Richard Kramer Campen, Yujin Tong

Posted

May 10, 2023

10.26434/chemrxiv-2023-2pj07

Catalysis

Working Paper

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

Auguste TETENOIRE, Iñaki Juaristi, Maite Alducin

Posted

May 10, 2023

10.26434/chemrxiv-2023-tqdfj

Analytical Chemistry

Working Paper

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

Travis Ferguson, Hans-Peter Loock

Posted

May 10, 2023

10.26434/chemrxiv-2023-qtzzd

Theoretical and Computational Chemistry

Working Paper

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

Yavuz Ekincioğlu, Abdullah KEPCEOĞLU

Posted

May 10, 2023

10.26434/chemrxiv-2023-n6xsl

Theoretical and Computational Chemistry

Working Paper

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

Amal Vijay, Venkata Sai Sreyas Adury, Arnab Mukherjee

Posted

May 10, 2023

10.26434/chemrxiv-2023-xjth6

Energy

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-cghv4

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-w3x36

Physical Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-f88g9

Analytical Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-qvv8n

Chemical Engineering and Industrial Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-xl3vr

Analytical Chemistry

Working Paper

Do Nanodisc Assembly Conditions Affect Natural Lipid Uptake?

Melanie Odenkirk, Guozhi Zhang, Michael Marty

Posted

May 10, 2023

10.26434/chemrxiv-2023-vd2d2

Inorganic Chemistry

Working Paper

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

Wei Zhang, Nicola Pinna

Posted

May 10, 2023

10.26434/chemrxiv-2023-415s5

Analytical Chemistry

Working Paper

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

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

Posted

May 10, 2023

10.26434/chemrxiv-2023-mq843

Theoretical and Computational Chemistry

Working Paper

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

Jessica Freeze, Victor Batista

Posted

May 10, 2023

10.26434/chemrxiv-2023-rcbx6

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-lczzd

Theoretical and Computational Chemistry

Working Paper

Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks

Yeonjoon Kim, Jaeyoung Cho, Hojin Jung, Lydia E. Meyer, Gina M. Fioroni, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim

Posted

May 11, 2023

10.26434/chemrxiv-2023-hs9n1

Chemical Engineering and Industrial Chemistry

Working Paper

Life cycle comparison of industrial-scale lithium-ion battery recycling and mining supply chains

Michael Machala, Xi Chen, Samantha Bunke, Gregory Forbes, Akarys Yegizbay, Jacques de Chalendar, Inês Azevedo, Sally Benson, William Tarpeh

Posted

May 11, 2023

10.26434/chemrxiv-2023-qwmb2-v3

Organic Chemistry

Working Paper

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

Posted

May 11, 2023

10.26434/chemrxiv-2022-28rkk-v2

Catalysis

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-g5q84

Inorganic Chemistry

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-mvx5c

Inorganic Chemistry

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-hc0g0

Organic Chemistry

Working Paper

Iridium-Catalyzed Enantioselective Formal α-Allylic Alkylation of Acrylonitrile

Pankaj Roy, Santanu Mukherjee

Posted

May 11, 2023

10.26434/chemrxiv-2023-807bh

Organic Chemistry

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-j0qh7

Organic Chemistry

Working Paper

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

Vladimir Motornov, Blanka Klepetarova, Petr Beier

Posted

May 11, 2023

10.26434/chemrxiv-2023-mlqb2

Catalysis

Review

Thiourea catalysts for synthesis of Active Pharmaceutical Ingredients

Sharada Prasanna Swain, Kankanala Naveen Kumar, V. Ravichandiran

Posted

May 11, 2023

10.26434/chemrxiv-2023-95cv3

Catalysis

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-qv5bh

Polymer Science

Working Paper

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

Kiran Suresh Kumar, Michael Lang

Posted

May 11, 2023

10.26434/chemrxiv-2023-s9shf-v2

Materials Science

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2022-zrbgt-v3

Catalysis

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-5m85h

Catalysis

Working Paper

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

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

Posted

May 11, 2023

10.26434/chemrxiv-2023-lrw82

Physical Chemistry

Working Paper

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

Jose Zuniga, Adolfo Bastida, Alberto Requena

Posted

May 11, 2023

10.26434/chemrxiv-2023-5jw30

Organic Chemistry

Working Paper

Systematic Structural Tuning Yields Hydrazonyl Sultones for Faster Bioorthogonal Protein Modification

Ming Fang, Gangam Srikanth Kumar, Qing Lin

Posted

May 11, 2023

10.26434/chemrxiv-2023-25jt9

Catalysis

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-g2rj1

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-c30cg

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-lqlr2

Catalysis

Working Paper

Regioselective C−F Bond Transformations of Silyl Difluoroenolates

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-tszsc

Materials Science

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-wck4d

Physical Chemistry

Working Paper

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

Yuge Hou, Kaori Sugihara

Posted

May 12, 2023

10.26434/chemrxiv-2023-rl4d9-v2

Physical Chemistry

Working Paper

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

Rafael Perez, Sujit Bhattacharya, Edgar Acosta

Posted

May 12, 2023

10.26434/chemrxiv-2023-8k7pf

Inorganic Chemistry

Working Paper

Uncoordinated β-Diketiminate Anions: Structural Insights from Caesium Complexes

Hellen Videa, Antonio J. Martinez-Martinez

Posted

May 12, 2023

10.26434/chemrxiv-2023-pb6m1

Chemical Engineering and Industrial Chemistry

Working Paper

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

Rafael Perez, Edgar Acosta

Posted

May 12, 2023

10.26434/chemrxiv-2023-3j7dv

Energy

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-f4k03

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-rk8bf

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-xq4v4

Physical Chemistry

Working Paper

Heritable, mutable, and selectable spatial patterns from bistable chemical reaction networks in weakly-coupled reactor arrays

Zhen Peng, Alex Plum, Zachary Adam

Posted

May 12, 2023

10.26434/chemrxiv-2023-mk784

Catalysis

Working Paper

Electrolytic cement clinker production sustained through orthogonalization of ion vectors

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-0zcw9

Biological and Medicinal Chemistry

Working Paper

Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogs

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-h25dz

Theoretical and Computational Chemistry

Working Paper

Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-p0wvm

Biological and Medicinal Chemistry

Working Paper

RNA-protein complexes and force field polarizability

Hanna Baltrukevich, Piia Bartos

Posted

May 12, 2023

10.26434/chemrxiv-2022-hvnx1-v2

Materials Chemistry

Working Paper

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

Xining Chen, Mark Andrews

Posted

May 12, 2023

10.26434/chemrxiv-2023-zn6rm

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-6tgkh

Energy

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-qs4jw

Energy

Working Paper

Exploring Bipolar Membranes for Electrochemical Carbon Capture

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-3bv4p

Catalysis

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-rrj7x

Catalysis

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-t4zgg

Agriculture and Food Chemistry

Working Paper

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

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-6crbr

Organic Chemistry

Working Paper

Chiral Selective Self-Replicators

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

Posted

May 12, 2023

10.26434/chemrxiv-2023-cxsb8

Theoretical and Computational Chemistry

Review

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

Posted

May 12, 2023

10.26434/chemrxiv-2022-1jpvc-v2

Analytical Chemistry

Working Paper

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

Marvin Alberts, Teodoro Laino, Alain C. Vaucher

Posted

May 15, 2023

10.26434/chemrxiv-2023-5v27f

Chemical Engineering and Industrial Chemistry

Working Paper

Eco-friendly fabrication of boron nitride aerogels for multifunctional applications

Samuel Wang

Posted

May 15, 2023

10.26434/chemrxiv-2023-g32v5

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-sp7ls

Catalysis

Working Paper

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

Suman Ghosh, Santanu Mukherjee

Posted

May 15, 2023

10.26434/chemrxiv-2023-4rv28

Physical Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-0r1zw

Energy

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-jp5nt-v2

Theoretical and Computational Chemistry

Working Paper

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

Sigbjørn L. Bore, Francesco Paesani

Posted

May 15, 2023

10.26434/chemrxiv-2023-kmmmz-v2

Energy

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-4ndh3-v2

Catalysis

Working Paper

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

Aleksandr Fedorov, Anna Perechodjuk, David Linke

Posted

May 15, 2023

10.26434/chemrxiv-2023-x39xt

Energy

Working Paper

High Entropy Electrolytes for Practical Lithium Metal Batteries

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

Posted

May 15, 2023

10.26434/chemrxiv-2022-j40p4-v2

Theoretical and Computational Chemistry

Working Paper

Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals

Cheng-Wei Ju, Yili Shen, Ethan French, Jun Yi, Hongshan Bi, Aaron Tian, Zhou Lin

Posted

May 15, 2023

10.26434/chemrxiv-2023-zdh13-v3

Analytical Chemistry

Working Paper

Accuracy Assessment for Equilibrium Dissociation Constant Using a Single Binding Isotherm

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-zb599-v2

Biological and Medicinal Chemistry

Working Paper

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

Yuki Murakami, Shoichi Ishida, Yosuke Demizu, Kei Terayama

Posted

May 15, 2023

10.26434/chemrxiv-2023-cbrjc-v2

Organic Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-f1djk-v2

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-n578f-v2

Inorganic Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-6gl3t

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-5kjvh

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-1lx2v

Organic Chemistry

Working Paper

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

Tyler Weinhold, James Law, James Frederich

Posted

May 15, 2023

10.26434/chemrxiv-2023-dzxhc

Organic Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-dnbpx

Catalysis

Working Paper

Non-isothermal Chemical Vapor Deposition for Increasing Carbon Nanotube Yield

Rahul Rao, Jennifer Carpena-Nunez, Benji Maruyama

Posted

May 15, 2023

10.26434/chemrxiv-2023-fzv07

Physical Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-q1xbv

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-wdd12

Materials Chemistry

Working Paper

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

Liangwei Ma, Yiwei Liu, He Tian, Xiang Ma

Posted

May 15, 2023

10.26434/chemrxiv-2023-hj11h

Theoretical and Computational Chemistry

Working Paper

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

Abhilash Patra, Anna Krylov, Shaama Mallikarjun Sharada

Posted

May 15, 2023

10.26434/chemrxiv-2023-m6t16

Organic Chemistry

Working Paper

An Assay for Aryl Radicals Using BHAS Coupling

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-j6smb

Inorganic Chemistry

Working Paper

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

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-h8jrr

Organic Chemistry

Working Paper

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

Kenneth Clark, Laura Evans, John Murphy

Posted

May 15, 2023

10.26434/chemrxiv-2023-ks227

Physical Chemistry

Working Paper

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)

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

Posted

May 15, 2023

10.26434/chemrxiv-2023-t2hhx

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-0lkm0

Theoretical and Computational Chemistry

Working Paper

Development of Imidazolium-Based Parameters for AMOEBA–IL

JOSE ENRIQUE VAZQUEZ CERVANTES, G. Andres Cisneros

Posted

May 16, 2023

10.26434/chemrxiv-2022-fbggw-v2

Nanoscience

Working Paper

A machine learning approach to predict cellular uptake of pBAE polyplexes

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-51xbf

Organic Chemistry

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-31fnx

Organic Chemistry

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-g4zwj

Catalysis

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-zp00r

Theoretical and Computational Chemistry

Working Paper

Is GPT all you need for low-data discovery in chemistry?

Kevin Maik Jablonka, Philippe Schwaller, Andres Ortega-Guerrero, Berend Smit

Posted

May 16, 2023

10.26434/chemrxiv-2023-fw8n4-v2

Organic Chemistry

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-c4mw6

Polymer Science

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-fwgql

Organic Chemistry

Working Paper

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

Andrei Yudin, Matthew Diamandas, Nicholas Heller

Posted

May 16, 2023

10.26434/chemrxiv-2023-frwx6

Nanoscience

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-hrl00

Theoretical and Computational Chemistry

Working Paper

Graph transformer neural network for chemical reactivity prediction

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-8hdmv

Catalysis

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-lkdf3

Catalysis

Working Paper

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

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

Posted

May 16, 2023

10.26434/chemrxiv-2023-0lhl8

Organic Chemistry

Working Paper

BHAS Coupling of Aryl Halides to Arenes Facilitated by Nickel Complexes

Seb Tyerman, Craig Robertson, John Murphy

Posted

May 16, 2023

10.26434/chemrxiv-2023-z112p

Organic Chemistry

Working Paper

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

Junya Fujimoto, Eika Surga, Kana Yamamoto

Posted

May 16, 2023

10.26434/chemrxiv-2023-v9l5v

Theoretical and Computational Chemistry

Working Paper

Characterizing Uncertainty in Machine Learning for Chemistry

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-00vcg-v3

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-btbqz-v2

Materials Science

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-k73qz-v2

Materials Science

Working Paper

Interpretable Data-Driven Modeling Reveals Complexity of Battery Aging

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-zdl2n-v2

Catalysis

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-117xm

Materials Chemistry

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-xjt55

Theoretical and Computational Chemistry

Working Paper

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

Mostafa Abedi, Jörg Behler, C. Franklin Goldsmith

Posted

May 17, 2023

10.26434/chemrxiv-2023-rskz3

Organic Chemistry

Working Paper

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

Sven Roediger, Philip Boehm, Bill Morandi

Posted

May 17, 2023

10.26434/chemrxiv-2023-q2gdd

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-tv0c3

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-8z8d7

Organic Chemistry

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-z7tw7

Analytical Chemistry

Working Paper

Self-Calibrated Ion-Selective Electrodes

Xuewei Wang, Renjie Wang, Nafesa Adil

Posted

May 17, 2023

10.26434/chemrxiv-2023-m72hv

Physical Chemistry

Working Paper

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

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

Posted

May 17, 2023

10.26434/chemrxiv-2023-mxdcf

Materials Science

Review

A Holistic Perspective on Living Aggregate

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

Posted

May 18, 2023

10.26434/chemrxiv-2023-7xk28

Analytical Chemistry

Working Paper

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

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

Posted

May 18, 2023

10.26434/chemrxiv-2023-f29mr

Physical Chemistry

Working Paper

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

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

Posted

May 18, 2023

10.26434/chemrxiv-2023-9vmj6-v2

Organic Chemistry

Working Paper

Carborane-Based Lewis Base Catalysts for Aromatic Halogenation

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

Posted

May 18, 2023

10.26434/chemrxiv-2023-sdp90

Analytical Chemistry

Working Paper

Investigating oil solubilization into nonionic micelles by Raman multivariate curve resolution

Ciera Wentworth, Ryan Myers, Paul Cremer, Lauren Zarzar

Posted

May 18, 2023

10.26434/chemrxiv-2023-kbbgs

Inorganic Chemistry

Working Paper

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

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

Posted

May 18, 2023

Archive May 2023

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

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

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

How does bending the uranyl unit influence its spectroscopy and luminescence

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

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

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

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

Automated Multiscale Universal Simulation Environment

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

Crowding alters F-actin secondary structure and hydration

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

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

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

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

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

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

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

Simple lattice model explains equilibrium separation phenomena in glassy polymers

Using Neural Network Potentials to efficiently calculate indirect free energy estimates

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

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

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

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

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

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

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

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

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

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

Exploring different carbon allotrope thermoplastic composites for electrochemical sensing

Critical theoretical analysis of supramolecular chirogenesis in a sterically hindered porphyrin

Modeling molecular ensembles with gradient-domain machine learning force fields

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

Rheological profiles of DNA extracts from forensic bloodstain samples

The Intrinsic Barrier Width and its Role in Chemical Reactivity

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

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

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

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

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

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

Reductive C–O Silylation by Rhodium/Lanthanum Cooperative Catalysis

Assembly of six types of heteroleptic Pd2L4 cages under kinetic control

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

Electron configurations and the group 3 question

Generative adversarial networks and diffusion models in material discovery

Comparison of the Gaussian plume and puff atmospheric dispersion models for methane modeling on oil and gas sites

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

SmilesFormer: Language Model for Molecular Design

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

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

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

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

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

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

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

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

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

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

Host Dynamics under General-Purpose Force Fields

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

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

Heterogeneous Polymeric Matrix Induced Room-temperature Phosphorescence

Neural potentials of proteins extrapolate beyond training data

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

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

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

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

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

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

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

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

Disappearing Polymorphs Reappear in the Mill: The Case of Ritonavir

A Critical Review on Materials for Solid Oxide Fuel Cell Components

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

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

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

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