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Inorganic Chemistry

Working Paper

Effects of pH/Nicotine, Refill Fluid, Cigarette Type, and Storage on Element/Metal Concentrations in Electronic Cigarette Fluids and Aerosols

Monique Williams, Wentai Luo, Kevin McWhirter, Krassimir Bozhilov, Prue Talbot

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-xvqfx

Materials Science

Working Paper

A Dynamic Database of Solid-State Electrolyte (DDSE) Picturing All-Solid-State Batteries

Fangling Yang, Egon Santos, Xue Jia, Ryuhei Sato, Kazuaki Kisu, Hashimoto Yusuke, Shin-ichi Orimo, Hao Li

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-89w4h

Theoretical and Computational Chemistry

Working Paper

TOLEDO: Accelerated Maestro GUI molecular dynamics simulations

Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Antonio Jesús Banegas-Luna, Horacio Pérez-Sánchez

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-2qsc4-v2

Catalysis

Working Paper

Distinguishing Competing Mechanistic Manifolds for C(acyl)–N Functionalization by a Ni/N-Heterocyclic Carbene Catalyst System

Kaycie Malyk, Vivek G. Pillai, William Brennessel, Roberto Leon Baxin, Elliot Silk, Daniel Nakamura, C. Rose Kennedy

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-cb75z

Materials Chemistry

Working Paper

Chiral and Conductive Viologen-based Supramolecular Gels Exhibiting Tunable Charge-Transfer Properties

Vivien Andrieux, Thomas Gibaud, Julien Bauland, Thibaut Divoux, Sébastien Manneville, Stéphan Guy, Amina Bensalah-Ledoux, Laure Guy, Floris Chevallier, Denis Frath, Christophe Bucher

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-sh4p8-v3

Catalysis

Working Paper

Paired Site Characterization in Aluminosilicate Zeolites through Limited Alkylammonium Stability

Omar Abdelrahman, Ajibola Lawal

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-njh44-v2

Theoretical and Computational Chemistry

Working Paper

Accurately predicting protein pKa values using non-equilibrium alchemy

Carter J. Wilson, Mikko Karttunen, Bert L. de Groot, Vytautas Gapsys

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-pqjrf

Materials Chemistry

Working Paper

Enhanced Hydrogen Bonding via Epoxide-functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture

Sichi Li, Marcos F. C. Andrade, Anthony J. Varni, Glory A. Russell-Parks, Wade A. Braunecker, Elwin Hunters-Sellars, Maxwell A. T. Marple, Simon H. Pang

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-l5j08

Organic Chemistry

Working Paper

Stereospecific Cu(I)-catalyzed C-O cross-coupling synthesis of acyclic 1,2-di- and trisubstituted vinylic ethers from alcohols and vinylic halides.

San Pham, Taehee Kim, Frank McDonald

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-bkr8c

Organometallic Chemistry

Working Paper

A Quest for Platinum(0) Adducts of the Macrocyclic Dibridgehead Diphosphine P((CH2)14)3P

Yun Zhu, Tobias Fiedler, John A. Gladysz

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-r8jlg

Inorganic Chemistry

Working Paper

Bis(1-methyl-ortho-carboranyl)borane

Manjur Akram, John Tidwell, Jason Dutton, Caleb Martin

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-rzptv

Catalysis

Working Paper

Enhancing Photocatalysis: Understanding the Mechanistic Diversity in Photocatalysts Modified with Single-Atom Catalytic Sites

Krzysztof Kruczała, Susann Neubert, Kapil Dhaka, Dariusz Mitoraj, Petra Jánošíková, Christiane Adler, Igor Krivtsov, Julia Patzsch, Jonathan Bloh, Maytal Caspary Toroker, Radim Beranek

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-gf0pq

Physical Chemistry

Working Paper

ATP/azobenzene-guanidinium self-assembly into fluorescent and multi-stimuli responsive supramolecular aggregates

Olivier Abodja, Nadia Touati, Mathieu Morel, Sergii Rudiuk, Damien Baigl

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-qt9xd

Materials Chemistry

Working Paper

Europium(III)/Terbium(III) mixed metal-organic frameworks and their application as a ratiometric thermometer

Madhura Joshi, Zhuang Wang, Florian M. Wisser, Maurizio Riesner, Rebecca Reber, Marcus Fischer, Rachel Fainblat, Karl Mandel, Doris Segets, Gerd Bacher, Martin Hartmann

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-twzgh-v2

Biological and Medicinal Chemistry

Working Paper

GPT-3 accurately predicts antimicrobial peptide activity and hemolysis

Markus Orsi, Jean-Louis Reymond

Posted

Jun 01, 2023

10.26434/chemrxiv-2023-74041

Materials Chemistry

Working Paper

Induction-heated ball-milling: a promising asset for mechanochemical reactions

Gautier Félix, Nicolas Fabrègue, César Leroy, Thomas-Xavier Métro, Chia-Hsin Chen, Danielle Laurencin

Posted

Jun 01, 2023

10.26434/chemrxiv-2022-2326c-v2

Biological and Medicinal Chemistry

Working Paper

Enhancing Inhibition of Both α-Synuclein Aggregation and Neuroinflammation: New Insights into the C-9 Modification of Doxycycline

Clémence Rose, Rodrigo Hernán Tomas-Grau, Brenda Zabala, Jean-Michel Brunel, Patrick P. Michel, Rosana Chehin, Rita Raisman-Vozari, Laurent Ferrié, Bruno Figadère

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-n8prz-v2

Catalysis

Working Paper

Number of sites based solver for determining coverages from steady-state mean-field micro-kinetic models

Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-31bqm-v2

Physical Chemistry

Working Paper

Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures

Simon Gravelle, David Beyer, Mariano Brito, Alexander Schlaich, Christian Holm

Posted

Jun 02, 2023

10.26434/chemrxiv-2022-f90tv-v4

Analytical Chemistry

Working Paper

Fungi Fiction: Analytical Investigation into the Church Of Psilomethoxin's Alleged Novel Compound Using UPLC-HRMS

Samuel Williamson, Alexander Sherwood

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-bxxtl-v2

Biological and Medicinal Chemistry

Working Paper

Phase-diagram observation of liquid–liquid phase separation in the poly-L-lysine/ATP system and diagram-based application strategy

Tomohiro Nobeyama, Tomohiro Furuki, Kentaro Shiraki

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-b677r

Chemical Engineering and Industrial Chemistry

Working Paper

Effect of velocity on the clogging of particles in water-saturated porous media using the CFDDEM

Dan Sun

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-gq0w8-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Numerical study of particle retention in water-saturated porous media and the effect of particle concentration

Dan Sun

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-bm7mt-v2

Catalysis

Working Paper

Ligand controlled orthogonal selectivity between distal positions of fully unbiased aliphatic amines

Soumya Kumar Sinha, Nupur Goswami, Yingzi Li, Suman Maji, Anjana S. S., Srimanta Guin, Robert S. Paton, Debabrata Maiti

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-twhqj

Physical Chemistry

Working Paper

The variation of surface propensity of halides with droplet size and temperature; Are the driving forces for the surface propensity of halides the same in planar interface and clusters?

Victor Kwan, Shahrazad Malek, Styliani Consta

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-6l167-v2

Organic Chemistry

Working Paper

Radical Group Transfer of Vinyl and Alkynyl Silanes Driven by Photoredox Catalysis

Floriane Baussière, Marius Myreng Haugland

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-fg16p

Physical Chemistry

Working Paper

Effects of Surfactant Adsorption on the Wettability and Friction of Biomimetic Surfaces

Erik Weiand, Francisco Rodriguez-Ropero, Yuri Roiter, Peter H. König, Stefano Angioletti-Uberti, Daniele Dini, James P. Ewen

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-14c0t

Organic Chemistry

Working Paper

Anthracene-Porphyrin Nanoribbons

He Zhu, Qiang Chen, Igor Rončević, Kirsten Christensen, Harry Anderson

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-zl7ck

Polymer Science

Working Paper

Deconvoluting charge-transfer, mass transfer, and ohmic resistances in phosphonic acid-sulfonic acid ionomer binders used in electrochemical hydrogen pumps

Karthik Arunagiri, Andrew Jark-Wah Wong, Luis A. Briceno-Mena, José A. Romagnoli, Michael J. Janik, Christopher G. Arges

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-l0k02

Physical Chemistry

Working Paper

pH dependency of photolabile protection groups used for applications in dynamic structural biology

Yannik Pfeifer, Henrike M. Müller-Werkmeister

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-vchtp

Earth, Space, and Environmental Chemistry

Working Paper

Experimental Phase Diagram and Its Temporal Evolution for Submicron 2-Methylglutaric Acid and Ammonium Sulfate Aerosol Particles

Qishen Huang, Kiran Pitta, Kayla Constantini, Emily-Jean Ott, Andreas Zuend, Miriam Freedman

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-xf58t

Biological and Medicinal Chemistry

Working Paper

Insights into substrate recognition by the unusual nitrating enzyme RufO

Benjamin Dratch, Kirklin McWhorter, Tamra Blue, Stacey Jones, Samantha Horwitz, Katherine Davis

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-78nm3

Biological and Medicinal Chemistry

Working Paper

An N-terminal selective thiazoline peptide macrocyclisation compatible with mRNA display and efficient SPPS

Minglong Liu, Richard Morewood, Ryoji Yoshisada, Mirte N. Pascha, Antonius J. P. Hopstaken, Eliza Tarcoveanu, David A. Poole III, Cornelis A. M. de Haan, Christoph Nitsche, Seino A. K. Jongkees

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-wdbkx

Nanoscience

Working Paper

Electron count and ligand composition influence the optical and chiroptical signatures of NIR-emissive DNA-stabilized silver nanoclusters

Rweetuparna Guha, Anna Gonzàlez-Rosell, Malak Rafik, Nery Arevalos, Benjamin Katz, Stacy Copp

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-hftx9

Physical Chemistry

Review

Lipid Landscapes: Vibrational Spectroscopy for Decoding Membrane Complexity

Xiaobing Chen, Ziareena Al-Mualem, Carlos Baiz

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-2fc3w

Nanoscience

Working Paper

Peptide-conjugated phage-mimicking nanoparticles exhibit potent antibacterial action against Streptococcus pyogenes in murine wound infection models

Johanna Olesk, Deborah Donahue, Jessica Ross, Conor Sheehan, Zach Bennett, Kevin Armknecht, Carlie Kudary, Juliane Hopf, Victoria A. Ploplis, Francis J. Castellino, Shaun W. Lee, Prakash Nallathamby

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-hcs0b

Agriculture and Food Chemistry

Working Paper

Anticoagulant rodenticide novel candidates predicted by evolutionary docking

julio coll

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-gh4xl

Biological and Medicinal Chemistry

Working Paper

Selective Activation of TRPC6 Ion Channel by Metallated Type-B Polyprenylated Polycyclic Acylphloroglucinols

Philipp Peslalz, Frank Kraus, Flavia Izzo, Anton Bleisch, Yamina El Hamdaoui, Ina Schulz, Andreas Kany, Anna Hirsch, Kristina Friedland, Bernd Plietker

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-6w94r

Biological and Medicinal Chemistry

Working Paper

Unnatural endo type-B PPAPs as novel compounds with activity against Mycobacterium tuberculosis.

Philipp Peslalz, Mark Grieshober, Frank Kraus, Anton Bleisch, Flavia Izzo, Dajana Lichtenstein, Helen Hammer, Andreas Vorbach, Kyoko Momoi, Ulrich Zanger, Heike Brötz-Oesterhelt, Albert Braeuning, Steffen Stenger, Bernd Plietker

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-10vvw

Biological and Medicinal Chemistry

Working Paper

Fluorosulfate as a Latent Sulfate in Peptides and Proteins

Chao Liu, Xueyi Liu, Mi Zhou, Chaoshuang Xia, Chintan Soni, Zefeng Zhou, Yujia Wu, Abhishek Chatterjee, Cheng Lin, Jia Niu

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-80fg1

Theoretical and Computational Chemistry

Working Paper

Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease

Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, The Toan Nguyen, Valerio Rizzi, Jörg Bernhard Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Giulia Rossetti

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-n1x1n

Biological and Medicinal Chemistry

Working Paper

Cell-Penetrating Peptide–Bismuth Bicycles

Saan Voss, Liam Adair, Katharina Achazi, Heeyoung Kim, Silke Bergemann, Ralf Bartenschlager, Elizabeth New, Jörg Rademann, Christoph Nitsche

Posted

Jun 02, 2023

10.26434/chemrxiv-2023-mgxdm

Biological and Medicinal Chemistry

Working Paper

Targeting G-quadruplex in SARS-CoV-2 RNA Genome with Tetraphenylethene Derivatives for Antiviral Therapy

Payal Gupta, Rushikesh Khadake, Harshad Mirgane, Sheshnath Bhosale, Dharmender Gupta, Sudhanshu Vrati, Ambadas Rode

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-jsrz0

Materials Science

Working Paper

Scalable air-tolerant μL-volume synthesis of thick poly(SPMA) brushes using SI-ARGET-ATRP

Lars Veldscholte, Sissi de Beer

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-mjgd8

Nanoscience

Working Paper

Operando X-ray scattering elucidates the photocorrosion mechanism of CuBi2O4 films

Davide Derelli, Francesco Caddeo, Kilian Frank, Kilian Krötzsch, Patrick Ewerhardt, Marco Krüger, Sophie Medicus, Lars Klemeyer, Marvin Skiba, Olof Gutowski, Ann-Christin Dippel, Wolfgang J. Parak, Bert Nickel, Dorota Koziej

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-j1q9w

Catalysis

Working Paper

Zirconocene-Mediated Radical Hydrophosphination

Diego Javier-Jiménez, Bryan Novas, Rory Waterman

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-vdj01

Earth, Space, and Environmental Chemistry

Working Paper

Improved Environmental Chemistry Property Prediction of Molecules with Graph Machine Learning

Shang Zhu, Bichlien H. Nguyen, Yingce Xia, Kali Frost, Shufang Xie, Venkatasubramanian Viswanathan, Jake A. Smith

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-8c62c

Organic Chemistry

Working Paper

Chromic Properties of Dibenzo[j,l]fluoranthenes Exhibiting Different Resonance Contribution Based on Cross-conjugation

Kiyosei Takasu, Kazuma Kurokawa, Naoki Ogawa, Yusuke Kuroda, Yousuke Yamaoka, Hiroshi Takikawa, Kazunori Tsubaki

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-7mzbq

Biological and Medicinal Chemistry

Working Paper

Comprehensive Mapping of Electrophilic Small Molecule-Protein Interactions in Human Cells

Benjamin Cravatt, Evert Njomen, Rachel Hayward, Kristen DeMeester, Daisuke Ogasawara, Melissa Dix, Tracey Nguyen, Paige Ashby, Gabriel Simon, Stuart Schreiber, Bruno Melillo

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-s446n

Biological and Medicinal Chemistry

Working Paper

VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search

Hiroaki Iwata, Taichi Nakai, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yasushi Okuno

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-q8419-v2

Theoretical and Computational Chemistry

Working Paper

A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculation with Density Functional Theory Level Performance for Structure Assignment

Wen-Jing Ai, Jing Li, Dongsheng Cao, Shao Liu, Yi-Yun Yuan, Yan Li, Gui-Shan Tan, Kang-Ping Xu, Xia Yu, Fenghua Kang, Zhen-Xing Zou, Wen-Xuan Wang

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-1wg9b-v2

Theoretical and Computational Chemistry

Working Paper

Real-World Molecular Out-Of-Distribution: Specification and Investigation

Prudencio Tossou, Cas Wognum, Michael Craig, Hadrien Mary, Emmanuel Noutahi

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-q11q4

Energy

Review

Doping in TiO2 to improve solar cell efficiency: A Comprehensive Review

Md Motiur Mazumder, Md Akteruzzaman, Humaira Yeasmin, Rezoanul Islam

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-ffmq9

Biological and Medicinal Chemistry

Working Paper

5,6-Fused Heterocycle Cholate Derivatives as Spore Germination Inhibitors of Clostridioides difficile

Shiv Sharma, Jacqueline Phan, Ernesto Abel-Santos, Steven Firestine

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-1t1tw

Materials Chemistry

Working Paper

Dipolar ligands tune plasmonic properties of tin-doped indium oxide nanocrystals

Victor Segui Barragan, Benjamin J. Roman, Sofia A. Shubert-Zuleta, Marina W. Berry, Hugo Celio, Delia J. Milliron

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-r5t6k

Biological and Medicinal Chemistry

Working Paper

Metabolomics reveals a unique CYP3A-mediated C(sp3)-C(sp2) bond cleavage via ipso-addition reaction in drug metabolism

Feng Li, Xuan Qin, Yong Wang, Kevin Mackenzie, Qiuji Ye, John M. Hakenjos, Jin Wang, Mingxing Teng, Lei Guo, Zhi Tan, Damian W. Young

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-mjsz8

Inorganic Chemistry

Working Paper

Control of H-related defects in γ-MnO2 in a hydrothermal synthesis

Nicolas Magnard, Andrea Kirsch, Mads R. V. Jørgensen, Innokenty Kantor, Daniel R. Sørensen, Simo Huotari, Svemir Rudic, Heloisa N. Bordallo, Kirsten Jensen

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-f7h9q

Theoretical and Computational Chemistry

Working Paper

Zirconium Coordination Chemistry and its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics

Giulia Sormani, Aruna Korde, Alex Rodriguez, Melissa Denecke, Ali Hassanali

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-38t1v

Physical Chemistry

Review

Water Oil Emulsions Studied by Vibrational Sum Frequency Generation

Ahmed El-Zohry, Theis Solling

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-2qqt5

Biological and Medicinal Chemistry

Working Paper

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Esteban Bertsch Aguilar, Sebastián Suñer Sánchez, Silvana Pinheiro, William J. Zamora Ramírez

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-54gv8-v2

Analytical Chemistry

Working Paper

Determination of Ideal Conditions for the Production of Hydroxyl Radicals through Spectroscopy of Ferric Thiocyanate and Methyl Orange

Nirbaan Maken

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-8w46q-v2

Analytical Chemistry

Working Paper

Exposomic Biomonitoring of Polyphenols by Non-Targeted Analysis and Suspect Screening

Ian Oesterle, Manuel Pristner, Sabrina Berger, Mingxun Wang, Vinicius Verri Hernandes, Annette Rompel, Benedikt Warth

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-khxsp-v2

Materials Science

Working Paper

Triticale Starch-Based pH-Responsive Hydrogel: Synthesis, Characterization, Diffusion & New Perspective of Triticale Crop as Sustainable Source for Stimuli-Response Hydrogels

Karen Samantha Cruz-Amaya, Carmen L. Del-Toro-Sánchez, Elizabeth Carvajal-Millan, Yubia D. Anda-Flores, Diego Hernandez-Martínez, Karla G. Martinez-Robinson, Yaeel I. Cornejo-Ramirez

Posted

Jun 05, 2023

10.26434/chemrxiv-2022-4hgtc-v3

Organic Chemistry

Working Paper

Simulation using Newton-Raphson Method for a Hypothetical Divalent Complex with a Vertical Plane of Symmetry

Dae-Hyup Sohn

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-w2hfz-v4

Physical Chemistry

Working Paper

Data-driven imputation of miscibility of aqueous solutions via graph-regularized logistic matrix factorization

Diba Behnoudfar, Cory Simon, Joshua Schrier

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-t2q5h

Organic Chemistry

Working Paper

Substrate-selective catalysis enabled synthesis of azaphilone natural products

Ye Wang, Katherine Torma, Joshua Pyser, Paul Zimmerman, Alison Narayan

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-nkbn0

Nanoscience

Working Paper

The glycerol stabilized calcium phosphate cluster for rapid remineralization of tooth enamel by a water-triggered transformation

Bing-Qiang Lu, Xi Chen, Feng Chen, Nan Luo, Yu-Wei Deng, Hua Zeng, Yu Zhang, Jing-Yu Zhan, Xiao-Chen Xu, Gui-Zhi Cao, Jin Wen, Zhiyuan Zhang, Xi-Ping Feng, Xinquan Jiang

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-r8zg8

Chemical Education

Working Paper

Teaching biologics formulation using molecular modeling and simulations

Andrew Phillips, Anusha Srinivas, Ilina Prentoska Prentoska, Margaret O'Dea, Matthew Kustrup, Sarah Hurley, Savannah Bruno, Vy Nguyen, Pin-Kuang Lai

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-brpwt

Analytical Chemistry

Working Paper

Single-molecule electrochemical imaging resolves the midpoint potentials of individual fluorophores on nanoporous antimony-doped tin oxide

Jin Lu, Matthew D. Lew

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-dk5dx

Nanoscience

Working Paper

Single Phase Transition Leads to the Coffee Ring Deposition of Nanoparticles in an Evaporating Sessile Droplet

SUJAY PAUL, ARUN CHATTOPADHYAY

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-j7l2r

Materials Science

Working Paper

A chemically self-charging flexible aqueous Zinc battery using a covalent organic framework cathode

Qi Liu, Xiaojuan Chen, Yanwei Ma, Yiwen Lu, Huimin Zhang, Baozhu Yang

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-kbclp

Theoretical and Computational Chemistry

Working Paper

Prompt engineering of GPT-4 for chemical research: what can/cannot be done?

Kan Hatakeyama-Sato, Naoki Yamane, Yasuhiko Igarashi, Yuta Nabae, Teruaki Hayakawa

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-s1x5p

Catalysis

Working Paper

Turnover and Catalytic cycle frequency Determination based on Molar mass-dependent Model equations

IKECHUKWU UDEMA

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-0sjpl

Catalysis

Working Paper

The Synthesis and Application of the Bulkiest Imidodiphosphorimidate Brønsted Acid Catalyst

Junshan Lai, Jolene Reid

Posted

Jun 05, 2023

10.26434/chemrxiv-2023-w1s3m

Inorganic Chemistry

Working Paper

Chemical and Electrocatalytic Ammonia Oxidation by Ferrocenium

Mahdi Raghibi Boroujeni, Christine Greene, Jeffery A. Bertke, Thomas Cundari, Timothy H. Warren

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-l1dtg-v2

Inorganic Chemistry

Working Paper

Porous supramolecular gels produced by reversible self-gelation of ruthenium-based metal-organic polyhedra

Javier Troyano, Fuerkaiti Tayier, Phitchayapha Phattharaphuti, Takuma Aoyama, Kenji Urayama, Shuhei Furukawa

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-hrpx0

Catalysis

Working Paper

Boundary Conditions for Promotion versus Poisoning in Copper-Gallium-based CO2–to–Methanol Hydrogenation Catalysts

Jan L. Alfke, Maria Tejeda-Serrano, Terry Z. H. Gani, Lukas Rochlitz, Seraphine B. X. Y. Zhang, Lin Lin, Christophe Copéret, Olga V. Safonova

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-47d99

Materials Chemistry

Working Paper

Photonic Enhancement in Photoluminescent Metal Halide Perovskite–Photonic Crystal Bead Hybrids

Victoria Lapointe, Christian Imperiale, Sollavi Chengadu, Cristina Pomilio, Meera Ganesh, Stéphane Kéna-Cohen, Marek Majewski

Posted

Jun 06, 2023

10.26434/chemrxiv-2022-5v86b-v2

Biological and Medicinal Chemistry

Working Paper

Multiscale simulations reveal the role of PcrA helicase in protecting against proton transfer in DNA

Max Winokan, Louie Slocombe, Jim Al-Khalili, Marco Sacchi

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-x4rl5

Materials Science

Working Paper

Template-induced graphitic nanodomains in nitrogen-doped carbons enable high-performance sodium-ion capacitors

Chun Li, Zihan Zong, Mingliang Liu, Enrico Lepre, Markus Antonietti, Junwu Zhu, Jian Liu, Yongsheng Fu, Nieves López-Salas

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-n1kr5

Inorganic Chemistry

Working Paper

Hydrogen Splitting at a Single PIII-Center and Its Use for Hydrogenation

Deependra Bawari, Kuldeep Jaiswal, Donia Toami, Roman Dobrovetsky

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-jg5x7

Theoretical and Computational Chemistry

Working Paper

Electric Field Susceptibility of Chlorophyll c and its Effect on the Excitation Energy Ladder in the Major Light-Harvesting Complex of Diatoms

Sayan Maity, Vangelis Daskalakis, Ulrich Kleinekathöfer

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-ncbm8

Analytical Chemistry

Working Paper

Scattering correction for samples with cylindrical domains measured with polarized infrared spectroscopy

Paulina Koziol, Pawel Korecki, Tomasz Wrobel, Karolina Kosowska

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-cg5dg

Chemical Engineering and Industrial Chemistry

Working Paper

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

Rohit Chauhan, Rohan Sartape, Amey Thorat, Jindal K Shah, Meenesh R Singh

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-7hmsh

Materials Chemistry

Working Paper

Proton NMR Relaxometry as a Rapid and Non-Destructive Technique for Probing Degradation of Supported Poly(ethylenimine) for CO2 Direct Air Capture

Elwin Hunter-Sellars, Hannah V. Eshelman, Julia D. Kerr, Zoe A. Pollard, Miles A. Sakwa-Novak, Maxwell A. T. Marple, Simon H. Pang

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-hpssl

Organic Chemistry

Working Paper

A prebiotic precursor to Life’s phosphate transfer system with an ATP analogue and histidyl peptide organocatalysts

Oliver R. Maguire, Iris B. A. Smokers, Bob G. Oosterom, Alla Zheliezniak, Wilhelm T. S. Huck

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-3cc8p

Materials Science

Working Paper

A flexible, scalable generative network for self-supervised tomographic image reconstruction

Hongyang Dong, Simon D.M. Jacques, Winfried Kockelmann, Stephen W. T. Price, Robert Emberson, Dorota Matras, Yaroslav Odarchenko, Vesna Middelkoop, Athanasios Giokaris, Olof Gutowski, Ann-Christin Dippel, Martin v. Zimmermann, Andrew M. Beale, Keith T. Butler, Antonis Vamvakeros

Posted

Jun 06, 2023

10.26434/chemrxiv-2022-xnlqz-v2

Theoretical and Computational Chemistry

Working Paper

Dimer interface destabilization of photodissociative Dronpa driven by asymmetric monomer dynamics

Christina H. McCulley, Alice R. Walker

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-435mj

Organic Chemistry

Working Paper

Vitamin B12–photocatalyzed cyclopropanation of Michael acceptors using dichloromethane as the methylene source

John Hayford Teye-Kau, Mayokun Ayodele, Spencer Pitre

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-m3shw

Nanoscience

Working Paper

A single-particle plasmon sensor to monitor proteolytic activity in real-time

Rui Oliveira-Silva, Yuyang Wang, Sjoerd Nooteboom, Duarte M. F. Prazeres, Pedro M. R. Paulo, Peter Zijlstra

Posted

Jun 06, 2023

10.26434/chemrxiv-2023-3wj2z

Materials Science

Working Paper

Exquisite Control of Electronic and Spintronic Properties on Highly Porous Covalent Organic Frameworks (COFs): Transition Metal Intercalation in Bilayers

Daniel Maldonado-Lopez, Jose Mendoza-Cortes

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-sb2pj

Theoretical and Computational Chemistry

Working Paper

DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking

Trent E. Balius, Mayukh Chakrabarti, Y. Stanley Tan

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-vkw87

Inorganic Chemistry

Review

Exploring the Progress and Mechanisms of Hydrogen Evolution Catalyzed by Cobaloximes: A Comprehensive Review

Humaira Yeasmin, Salma Begum, Md Akteruzzaman, MD MOTIUR MAZUMDER

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-6d7r9-v2

Biological and Medicinal Chemistry

Working Paper

A Near-Infrared Ratiometric Fluorescent Probe for Detecting Endogenous Cu2+ in the Brain

Jianping Zhu, Marcus E. Graziotto, Veronica Cottam, Tom Hawtrey, Jourdin R. C. Rouaen, Carolyn Ohno, Marcus Heisler, Orazio Vittorio, Kay L. Double, Elizabeth J. New

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-mftg1

Materials Chemistry

Working Paper

Highly Sensitive Broad-Range Battery-Type All-in-one Self-Powered Stretchable Pressure Sensors based on porous electrodes

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

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-jf0qm

Energy

Working Paper

Structural and Electrochemical Evolution of Alloy Interfacial Layers in Anode-Free Solid-State Batteries

Stephanie Sandoval, John Lewis, Bairav Vishnugopi, Douglas Nelson, Matthew Schneider, Francisco Cortes, Christopher Matthews, John Watt, Mengkun Tian, Pavel Shevchenko, Partha Mukherjee, Matthew McDowell

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-b9x1p-v3

Biological and Medicinal Chemistry

Working Paper

Novel Optimization of Psidium guajava Antibacterial Activity for Drug Discovery and Development

Mathew Gideon

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-1z7nk-v2

Nanoscience

Working Paper

Real-time Optical Tracking of Protein Corona Formation on Single Nanoparticles in Serum

Mathias Dolci, Yuyang Wang, Sjoerd W. Nooteboom, Paul E.D. Soto Rodriguez, Samuel Sanchez, Lorenzo Albertazzi, Peter Zijlstra

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-xxn7s

Materials Chemistry

Working Paper

Contributions of CO2, O2 and H2O to the Oxidative Stability of Solid Amine Direct Air Capture Sorbents at Intermediate Temperature

Yoseph A. Guta, Juliana Carneiro, Sichi Li, Giada Innocenti, Simon H. Pang, Miles A. Sakwa-Novak, Carsten Sievers, Christopher W. Jones

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-vmwqw

Theoretical and Computational Chemistry

Working Paper

Free Energy Decompositions Illuminate Synergistic Effects in Interfacial Binding Thermodynamics of Mixed Surfactant Systems

Colin Egan, Ali Hassanali

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-h11k5

Nanoscience

Working Paper

Weak and Strong Coupling Properties of Surface Excitons

Arpan Dutta, J. Jussi Toppari

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-ldwcs

Nanoscience

Working Paper

Scientific Machine Learning of 2D Perovskite Nanosheet Formation

Jakob C Dahl, Samuel Niblett, Yeongsu Cho, Xingzhi Wang, Ye Zhang, Emory Chan, A. Paul Alivisatos

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-7nrxs

Physical Chemistry

Working Paper

Evaporation and Scattering of Neon, Methane, and Water from a Dodecane Flat Liquid Jet

Walt Yang, Chin Lee, Steven Saric, Marvin Pohl, Daniel Neumark

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-g9gzz

Analytical Chemistry

Working Paper

SEC-MS in Denaturing Conditions (dSEC-MS) for In-Depth Analysis of Rebridged Monoclonal Antibody-Based Formats

Rania Benazza, Ilias Koutsopetras, Valentine VAUR, Guilhem Chaubet, Oscar Hernandez-Alba, Sarah Cianferani

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-jmp5n

Materials Chemistry

Working Paper

Detecting Reactive Products in Carbon Capture Polymers with Chemical Shift Anisotropy and Machine Learning

Maxwell Marple, Sichi Li, Elwin Hunter-Sellars, Simon Pang

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-sv0cd

Chemical Education

Working Paper

Opening the Density-Functional Theory Black Box: a Collection of Pedagogic Jupyter Notebooks

Jacob S. Hirschi, Dayana Bashirova, Tim J. Zuehlsdorff

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-jfgcl

Inorganic Chemistry

Working Paper

Rapid Electron Transfer Self-Exchange in Conformationally Dynamic Copper Coordination Complexes

Paul J. Griffin, Lisa Olshansky

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-frrq8

Catalysis

Working Paper

Active Learning of Ternary Alloy Structures and Energies

Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-xtmn0

Analytical Chemistry

Working Paper

On-tissue dataset-dependent MALDI-TIMS-MS2 bioimaging

Steffen Heuckeroth, Arne Behrens, Carina Wolf, Arne Fütterer, Ilona D. Nordhorn, Katharina Kronenberg, Corinna Brungs, Ansgar Korf, Henning Richter, Astrid Jeibmann, Uwe Karst, Robin Schmid

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-nw5p3-v2

Theoretical and Computational Chemistry

Working Paper

Deep Neural Network Potential Demonstrates the Impact of Proton Transfer in CO2 Capture by Liquid Ammonia

Marcos Felipe Calegari Andrade, Sichi Li, Sneha Akhade, Simon Pang

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-38kgb

Biological and Medicinal Chemistry

Working Paper

Enhancing Bioactivities and Chemical Properties of A Marine Briarane-type Diterpenoid With Late-Stage Diversification

GUANG-HAO NIU, Wan-Chi Hsiao, Hong Zhuang, Hsiu-Wen Chen, Li-Guo Zheng, Zhi-Hong Wen, Ping-Jyun Sung, Mingzi Zhang, Lun Tsou

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-5t07v

Theoretical and Computational Chemistry

Working Paper

Combining Bayesian optimization with sequence- or structure-based strategies for optimization of peptide-binding protein

Jérôme Eberhardt, Markus Lill, Torsten Schwede

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-b7l81

Analytical Chemistry

Working Paper

Elucidating Functional Group Presence by Analyzing IR Spectra with 1-Dimensional Convolutional Neural Networks

Ryan Tang

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-b3hf6

Organic Chemistry

Working Paper

Atom-efficient direct amidation by thermo-mechanochemistry

Tomislav Stolar, Jasna Alić, Nikola Cindro, Krešimir Molčanov, Krunoslav Užarević, José G. Hernández

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-2wnk9

Inorganic Chemistry

Working Paper

The Effect of Carborane Substituents on the Lewis Acidity of Boranes

Jason Dutton, Manjur Akram, Caleb Martin

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-31l4k

Theoretical and Computational Chemistry

Working Paper

de novo generated combinatorial library design

Simon Viet Johansson, Morteza Hagir Chehreghani, Ola Engkvist, Alexander Schliep

Posted

Jun 07, 2023

10.26434/chemrxiv-2023-3927m

Theoretical and Computational Chemistry

Review

Mutexa: A Computational Ecosystem for Intelligent Protein Engineering

Zhongyue Yang, Qianzhen Shao, Yaoyukun Jiang, Christopher Jurich, Xinchun Ran, Reecan Juarez, Bailu Yan, Sebastian Stull, Anvita Gollu, Ning Ding

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-2cvbs

Materials Chemistry

Working Paper

Quinone-functionalised carbons as new materials for electrochemical carbon dioxide capture

Niamh A Hartley, Suzi M Pugh, Zhen Xu, Daniel CY Leong, Adam Jaffe, Alexander C Forse

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-ls7mc-v2

Organic Chemistry

Working Paper

Cu(I)-catalysed enantioselective chlorine atom transfer with vinyl radicals

Jun-Bin Tang, Jun-Qian Bian, Zhihan Zhang, Yong-Feng Cheng, Li Qin, Qiang-Shuai Gu, Peiyuan Yu, Xin-Yuan Liu

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-l3gsz

Organic Chemistry

Working Paper

On-resin Photochemical Decarboxylative Arylation of Peptides

Sunit Pal, Joseph Openy, Adrian Krzyzanowski, Anaïs Noisier, Peter 't Hart

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-9kk2v

Theoretical and Computational Chemistry

Working Paper

Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries

Hyunwook Jung, Lena Sauerland, Sina Stocker, Karsten Reuter, Johannes T. Margraf

Posted

Jun 08, 2023

10.26434/chemrxiv-2022-q3j0s-v3

Materials Chemistry

Working Paper

Using Photoluminescence Color Change in Cesium Lead Iodide Nanoparticles to Monitor the Kinetics of an External Organohalide Chemical Reaction by Halide Exchange

Tennyson L. Doane, Kevin J. Cruz-Lopez, Tsung-Hsing Chiang, Mathew M. Maye

Posted

Jun 08, 2023

10.26434/chemrxiv-2021-dm90f-v4

Catalysis

Working Paper

Reverse Regioselective Cp*Co(III)-Catalyzed [4+2] C−H Annulation of N-Chloroamides with Vinyl Silanes: Synthesis of 4-Silylated Isoquinolones and its Application for the Synthesis of 3,4-Dihydroisoquinolones

Arijit Ghosh, Tamanna Rana, Nilanjan Bhaduri, Amit B. Pawar

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-jw7bj-v2

Theoretical and Computational Chemistry

Working Paper

Structure and molecular interactions in 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide ionic liquid/carbonate co-solvents -– combined DFT and molecular dynamics study.

Abraham Molla Wagaye, Teketel Yohannes, Getachew Adam Workneh

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-ds28s

Physical Chemistry

Working Paper

Unveiling polyamorphism and polyamorphic interconversions in pharmaceuticals: the peculiar case of hydrochlorothiazide

Inês C. B Martins, Anders S. Larsen, Anders Ø. Madsen, Olivia Aalling Frederiksen, Kirsten M. Ø. Jensen, Henrik S. Jeppesen, Thomas Rades

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-g4190

Chemical Engineering and Industrial Chemistry

Working Paper

An all-in-one multipurpose robotic platform for the self-optimization, intensification and scale-up of photocatalysis in flow

Aidan Slattery, Zhenghui Wen, Pauline Tenblad, Diego Pintossi, Jesus Sanjose-Orduna, Tim den Hartog, Timothy Noel

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-r0drq

Polymer Science

Working Paper

Hydrogel affine deformation alignment in bioinspired nanocomposites

Suellen Pereira Espíndola, Jure Zlopasa, Stephen J. Picken

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-99lv2

Nanoscience

Working Paper

A single-molecule RNA electrical biosensor for COVID-19

Keshani Pattiya Arachchillage, Subrata Chandra, Ajoke Williams, Srijith Rangan, Patrick Piscitelli, Lily Florence, Sonakshi Ghosal Gupta, Juan Artes Vivancos

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-77mrp

Catalysis

Working Paper

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

Hao Chen, Matthew T. Curnan, qingfei Liu, Yunjian Ling, Jiayu Lv, Yangsheng Li, Wugen Huang, Changbao Zhao, Rui Wang, Zhongmiao Gong, Yi Cui, Jeong Woo Han, Judith C. Yang, Wissam A. Saidi, Miquel Salmeron, Fan Yang

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-s2zwg

Organic Chemistry

Working Paper

Diastereo- and Enantioselective Palladium-Catalyzed Cycloadditions of 5-Vinyloxazolidine-2,4-diones with Electrophilic Imines

Antoine Roblin, Nicolas Casaretto, Alexis Archambeau

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-cbrtc

Organic Chemistry

Working Paper

Introducing Alkene Moieties via Iterative Carbenoid Insertions: Vinylene Homologation of Organoboronates

Miao Chen, Thomas Tugwell, Peng Liu, Guangbin Dong

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-0sscn

Chemical Engineering and Industrial Chemistry

Working Paper

Advancing Material Property Prediction: Using Physics-Informed Machine Learning Models for Viscosity

Alex K. Chew, Matthew Sender, Zachary Kaplan, Anand Chandrasekaran, Andrea R. Browning, H. Shaun Kwak, Mathew D. Halls, Mohammad Atif Faiz Afzal

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-1qfw8

Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

David Carrasco-Busturia, Jógvan Magnus Haugaard Olsen

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-vb01m-v2

Theoretical and Computational Chemistry

Working Paper

Koopmans’ Theorem-Compliant Long-range Corrected (KTLC) Density Functional Mediated by Black-box Optimization and Data-Driven Prediction for Organic Molecules

Key Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Koji Tsuda, Toru Matsui, Masato Sumita

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-5nktj

Physical Chemistry

Working Paper

The oscillatory electro-oxidation of 2-propanol on platinum: the effect of temperature and of the addition of methanol

Gianluca Ragassi, André Dourado, Hamilton Varela

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-k317r

Physical Chemistry

Working Paper

A Chiral Microcavity based on Apparent Circular Dichroism

Tzu-Ling Chen, Andrew Salij, Katherine Parrish, Julia Rasch, Paige Brown, Abitha Dhavamani, Francesco Urraci, Gennaro Pescitelli, Laura Antonella Aronica, Francesco Zinna, Michael S. Arnold, Michael R. Wasielewski, Lorenzo Di Bari, Roel Tempelaar, Randall Goldsmith

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-bqnl7

Catalysis

Working Paper

Electrochemical Nickel-Catalyzed Selective Arylation of Cysteine-Containing Peptides

Samir MESSAOUDI, Shen Linhua, Olivier Monasson, Elisa Peroni, Franck Le bideau

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-zbnfd

Energy

Working Paper

Synthesis of clean hydrogen gas from waste plastic at zero net cost

Kevin Wyss, Karla Silva, Ksenia Bets, Wala Algozeeb, Carter Kittrell, Carolyn Teng, ChiHun Choi, Weiyin Chen, Jacob Beckham, Boris Yakobson, James Tour

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-xzrnb

Theoretical and Computational Chemistry

Working Paper

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-301gj

Catalysis

Working Paper

The Mechanism to Enhance the Nucleophilicity of Water in Hydroxylation of Alkenes, Epoxides, and Allylic Carbonates

Liuqun Gu

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-crk5s

Biological and Medicinal Chemistry

Working Paper

Structural Impact of Pyroglutamylation at Glu3 in an Amyloid-β(3-42) Fibril Probed by Solid-State NMR Spectroscopy

Luis Gardon, Nina Becker, Lothar Gremer, Henrike Heise

Posted

Jun 08, 2023

10.26434/chemrxiv-2023-z6dw6

Materials Chemistry

Working Paper

Interlayer separation by laser-induced functionalized graphene for photoluminescence enhancement of graphene/MoS2 heterostructures

Qing Cao, Yalei Hu, Marleen Hußmann, Siegfried Eigler

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-l3xh8

Organic Chemistry

Working Paper

Synthesis of Neocannabinoids Using Controlled Friedel-Crafts Reactions

Alexandra Millimaci, Richard Trilles, James McNeely, Lauren Brown, Aaron Beeler, John Porco

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-7wtzg

Analytical Chemistry

Working Paper

Formation and Characterisation of Polymetallic Rings in vacuo

Niklas Geue, Grigore Timco, George Whitehead, Eric McInnes, Neil Burton, Richard Winpenny, Perdita Barran

Posted

Jun 09, 2023

10.26434/chemrxiv-2022-h0r79-v2

Nanoscience

Working Paper

Unsupervised Analysis of Optical Imaging Data for the Discovery of Reactivity Patterns in Metal Alloy

Rui Li, Aleksei Makogon, Tatiana Galochkina, Jean-François Lemineur, Frédéric Kanoufi, Viacheslav Shkirskiy

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-sgvt0-v2

Inorganic Chemistry

Working Paper

Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids

Rizwan Nabi, Jakob Staab, Andrea Mattioni, Jon Kragskow, Daniel Reta, Jonathan Skelton, Nicholas Chilton

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-6q06z-v2

Energy

Working Paper

Unambiguous molecular characterization of solid electrolyte interphase species on graphite negative electrodes

Julien Florent Maillard, Julien Demeaux, Charlotte Mase, Antonin Gajan, Cécile Tessier, Patrick Bernard, Carlos Afonso, Pierre Giusti

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-qc8sp

Physical Chemistry

Working Paper

From Particle-in-a-Box Thought Experiment to a Complete Quantum Theory?

Jixin Chen

Posted

Jun 09, 2023

10.26434/chemrxiv-2022-xn4t8-v14

Catalysis

Working Paper

Iridium-Catalyzed Regio- and Enantioselective Propargylic C−H Silylation

Jin Zhu, Hai Chang, Yiming Wang

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-fnj9h

Physical Chemistry

Working Paper

Ab-Initio Anharmonic Analysis of Complex Vibrational Spectra of Phenylacetylene and Fluorophenylacetylenes in the Acetylenic and Aromatic C–H Stretching Region

Sumitra Singh, Qian-Rui Huang, Jake A Tan, Jer-Lai Kuo, G Naresh Patwari

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-7p62f

Materials Science

Working Paper

Influence of carbon fiber topographical roughness in epoxy based composite interfaces

Filip Vuković, Tiffany R. Walsh

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-7qf49

Inorganic Chemistry

Working Paper

Geometry and local environment of surface sites in Vanadium-based Ziegler-Natta catalysts from 51V solid-state NMR Spectroscopy

Sebastian Sabisch, Yuya Kakiuchi, Scott R. Docherty, Alexander V. Yakimov, Christophe Copéret

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-f59zx

Analytical Chemistry

Working Paper

Restore high-resolution NMR spectra from inhomogeneous magnetic fields using neural network

Xiongjie Xiao, Qianqian Wang, Xu Zhang, Bin Jiang, Maili Liu

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-t7s9b

Theoretical and Computational Chemistry

Working Paper

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-jnt7m

Materials Science

Working Paper

Understanding the effects of ethanol on structural changes in liposomes using microfluidic-based time-resolved small-angle X-ray scattering and MD simulations

Masatoshi Maeki, Niko Kimura, Yuto Okada, Kazuki Shimizu, Kana Shibata, Yusuke Miyazaki, Akihiko Ishida, Kento Yonezawa, Nobutaka Shimizu, Wataru Shinoda, Manabu Tokeshi

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-6ldv7

Biological and Medicinal Chemistry

Working Paper

Synthesis and Binding Profile Using Simulations of New Building Blocks for PSMA Theranostics Against Prostate Cancer

Evangelos Machairas, George Laros, George Lambrinidis, Maria Halabalaki, Christos Liolios, Antonios Kolocouris

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-zpk29-v5

Theoretical and Computational Chemistry

Working Paper

Unveiling the Synthesis Patterns of Nanomaterials: A Text Mining and Meta-Analysis Approach with ZIF-8 as a Case Study

Joseph Manning, Lev Sarkisov

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-l6kt4

Theoretical and Computational Chemistry

Working Paper

WS2-Graphene van der Waals Heterostructure as Promising Anode Material for Lithium-Ion Batteries: First Principles Approach

Bijoy T. K, Seung-Cheol Lee

Posted

Jun 09, 2023

10.26434/chemrxiv-2023-5pxq7

Archive June 2023

Effects of pH/Nicotine, Refill Fluid, Cigarette Type, and Storage on Element/Metal Concentrations in Electronic Cigarette Fluids and Aerosols

A Dynamic Database of Solid-State Electrolyte (DDSE) Picturing All-Solid-State Batteries

TOLEDO: Accelerated Maestro GUI molecular dynamics simulations

Distinguishing Competing Mechanistic Manifolds for C(acyl)–N Functionalization by a Ni/N-Heterocyclic Carbene Catalyst System

Chiral and Conductive Viologen-based Supramolecular Gels Exhibiting Tunable Charge-Transfer Properties

Paired Site Characterization in Aluminosilicate Zeolites through Limited Alkylammonium Stability

Accurately predicting protein pKa values using non-equilibrium alchemy

Enhanced Hydrogen Bonding via Epoxide-functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture

Stereospecific Cu(I)-catalyzed C-O cross-coupling synthesis of acyclic 1,2-di- and trisubstituted vinylic ethers from alcohols and vinylic halides.

A Quest for Platinum(0) Adducts of the Macrocyclic Dibridgehead Diphosphine P((CH2)14)3P

Bis(1-methyl-ortho-carboranyl)borane

Enhancing Photocatalysis: Understanding the Mechanistic Diversity in Photocatalysts Modified with Single-Atom Catalytic Sites

ATP/azobenzene-guanidinium self-assembly into fluorescent and multi-stimuli responsive supramolecular aggregates

Europium(III)/Terbium(III) mixed metal-organic frameworks and their application as a ratiometric thermometer

GPT-3 accurately predicts antimicrobial peptide activity and hemolysis

Induction-heated ball-milling: a promising asset for mechanochemical reactions

Enhancing Inhibition of Both α-Synuclein Aggregation and Neuroinflammation: New Insights into the C-9 Modification of Doxycycline

Number of sites based solver for determining coverages from steady-state mean-field micro-kinetic models

Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures

Fungi Fiction: Analytical Investigation into the Church Of Psilomethoxin's Alleged Novel Compound Using UPLC-HRMS

Phase-diagram observation of liquid–liquid phase separation in the poly-L-lysine/ATP system and diagram-based application strategy

Effect of velocity on the clogging of particles in water-saturated porous media using the CFDDEM

Numerical study of particle retention in water-saturated porous media and the effect of particle concentration

Ligand controlled orthogonal selectivity between distal positions of fully unbiased aliphatic amines

The variation of surface propensity of halides with droplet size and temperature; Are the driving forces for the surface propensity of halides the same in planar interface and clusters?

Radical Group Transfer of Vinyl and Alkynyl Silanes Driven by Photoredox Catalysis

Effects of Surfactant Adsorption on the Wettability and Friction of Biomimetic Surfaces

Anthracene-Porphyrin Nanoribbons

Deconvoluting charge-transfer, mass transfer, and ohmic resistances in phosphonic acid-sulfonic acid ionomer binders used in electrochemical hydrogen pumps

pH dependency of photolabile protection groups used for applications in dynamic structural biology

Experimental Phase Diagram and Its Temporal Evolution for Submicron 2-Methylglutaric Acid and Ammonium Sulfate Aerosol Particles

Insights into substrate recognition by the unusual nitrating enzyme RufO

An N-terminal selective thiazoline peptide macrocyclisation compatible with mRNA display and efficient SPPS

Electron count and ligand composition influence the optical and chiroptical signatures of NIR-emissive DNA-stabilized silver nanoclusters

Lipid Landscapes: Vibrational Spectroscopy for Decoding Membrane Complexity

Peptide-conjugated phage-mimicking nanoparticles exhibit potent antibacterial action against Streptococcus pyogenes in murine wound infection models

Anticoagulant rodenticide novel candidates predicted by evolutionary docking

Selective Activation of TRPC6 Ion Channel by Metallated Type-B Polyprenylated Polycyclic Acylphloroglucinols

Unnatural endo type-B PPAPs as novel compounds with activity against Mycobacterium tuberculosis.

Fluorosulfate as a Latent Sulfate in Peptides and Proteins

Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease

Cell-Penetrating Peptide–Bismuth Bicycles

Targeting G-quadruplex in SARS-CoV-2 RNA Genome with Tetraphenylethene Derivatives for Antiviral Therapy

Scalable air-tolerant μL-volume synthesis of thick poly(SPMA) brushes using SI-ARGET-ATRP

Operando X-ray scattering elucidates the photocorrosion mechanism of CuBi2O4 films

Zirconocene-Mediated Radical Hydrophosphination

Improved Environmental Chemistry Property Prediction of Molecules with Graph Machine Learning

Chromic Properties of Dibenzo[j,l]fluoranthenes Exhibiting Different Resonance Contribution Based on Cross-conjugation

Comprehensive Mapping of Electrophilic Small Molecule-Protein Interactions in Human Cells

VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search

A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculation with Density Functional Theory Level Performance for Structure Assignment

Real-World Molecular Out-Of-Distribution: Specification and Investigation

Doping in TiO2 to improve solar cell efficiency: A Comprehensive Review

5,6-Fused Heterocycle Cholate Derivatives as Spore Germination Inhibitors of Clostridioides difficile

Dipolar ligands tune plasmonic properties of tin-doped indium oxide nanocrystals

Metabolomics reveals a unique CYP3A-mediated C(sp3)-C(sp2) bond cleavage via ipso-addition reaction in drug metabolism

Control of H-related defects in γ-MnO2 in a hydrothermal synthesis

Zirconium Coordination Chemistry and its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics

Water Oil Emulsions Studied by Vibrational Sum Frequency Generation

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Determination of Ideal Conditions for the Production of Hydroxyl Radicals through Spectroscopy of Ferric Thiocyanate and Methyl Orange

Exposomic Biomonitoring of Polyphenols by Non-Targeted Analysis and Suspect Screening

Triticale Starch-Based pH-Responsive Hydrogel: Synthesis, Characterization, Diffusion & New Perspective of Triticale Crop as Sustainable Source for Stimuli-Response Hydrogels

Simulation using Newton-Raphson Method for a Hypothetical Divalent Complex with a Vertical Plane of Symmetry

Data-driven imputation of miscibility of aqueous solutions via graph-regularized logistic matrix factorization

Substrate-selective catalysis enabled synthesis of azaphilone natural products

The glycerol stabilized calcium phosphate cluster for rapid remineralization of tooth enamel by a water-triggered transformation

Teaching biologics formulation using molecular modeling and simulations

Single-molecule electrochemical imaging resolves the midpoint potentials of individual fluorophores on nanoporous antimony-doped tin oxide

Single Phase Transition Leads to the Coffee Ring Deposition of Nanoparticles in an Evaporating Sessile Droplet

A chemically self-charging flexible aqueous Zinc battery using a covalent organic framework cathode

Prompt engineering of GPT-4 for chemical research: what can/cannot be done?

Turnover and Catalytic cycle frequency Determination based on Molar mass-dependent Model equations

The Synthesis and Application of the Bulkiest Imidodiphosphorimidate Brønsted Acid Catalyst

Chemical and Electrocatalytic Ammonia Oxidation by Ferrocenium

Porous supramolecular gels produced by reversible self-gelation of ruthenium-based metal-organic polyhedra

Boundary Conditions for Promotion versus Poisoning in Copper-Gallium-based CO2–to–Methanol Hydrogenation Catalysts

Photonic Enhancement in Photoluminescent Metal Halide Perovskite–Photonic Crystal Bead Hybrids

Multiscale simulations reveal the role of PcrA helicase in protecting against proton transfer in DNA