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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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Nanoscience

Working Paper

Investigating Coordination and Reactivity between an Organohalide and Cesium Lead Halide Nanoparticles via Two-Dimensional DOSY and ROSY NMR

Emily Grace Ripka, Christina Deschene, John Franck, Mathew Maye

Posted

Jun 12, 2023

10.26434/chemrxiv-2022-4gj9l-v2

Biological and Medicinal Chemistry

Working Paper

Discovery of amodiachins, a novel class of 4-aminoquinoline antimalarials active against multi-drug resistant Plasmodium falciparum.

Mason J Handford, Yuexin Li, Terry Riscoe, Katherine Liebman, Michael K Riscoe

Posted

Jun 12, 2023

10.26434/chemrxiv-2023-lnkrm

Organic Chemistry

Working Paper

meta-Selective Radical Acylation of Electron-rich Arenes

Yamato Goto, Masaki Sano, Yuto Sumida, Hirohisa Ohmiya

Posted

Jun 12, 2023

10.26434/chemrxiv-2023-1p1kv-v2

Materials Science

Working Paper

An artificial intelligence's interpretation of complex high-resolution in situ transmission electron microscopy data

Xingzhi Wang, Chang Yan, Justin Ondry, Peter Ercius, Paul Alivisatos

Posted

Jun 12, 2023

10.26434/chemrxiv-2023-p1pc4-v2

Materials Chemistry

Working Paper

A Porous Crystalline Nitrone-Linked Covalent Organic Framework

Daria Kurandina, Banruo Huang, Wentao Xu, Nikita Hanikel, Andrea Darù, Gautam D. Stroscio, Kaiyu Wang, Laura Gagliardi, F. Dean Toste, Omar M. Yaghi

Posted

Jun 12, 2023

10.26434/chemrxiv-2023-4bq69-v2

Biological and Medicinal Chemistry

Working Paper

Amyloid Mimicking Assemblies of Homogentisic Acid, N-Acetyl Aspartic Acid and Isovaleric Acid and its Implications in associated Rare Metabolic Diseases

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

Posted

Jun 12, 2023

10.26434/chemrxiv-2023-s0lcc-v2

Physical Chemistry

Working Paper

Role of vacancies in structural thermalization of binary and high-entropy alloys

Henrik Kristoffersen, Jack K. Pedersen, Jan Rossmeisl

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-w9rr0

Materials Chemistry

Working Paper

Crystal Structure Prediction of Energetic Materials

Joseph E. Arnold, Graeme M. Day

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-h0qrq

Analytical Chemistry

Working Paper

DFT Studies of Rotational Conformers of 4-Azido-N-Phenylmalemide

Sathya Perera, Lichang Wang

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-bw143

Analytical Chemistry

Working Paper

Comparative DFT studies of UV-vis and fluorescence spectra of diphenylamino-nitro-trans-stilbene

Junpeng Zhuang, Lichang Wang

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-htrtn

Theoretical and Computational Chemistry

Working Paper

A Protein-Ligand Interaction-focused 3D Molecular Generative Framework for Generalizable Structure-based Drug Design

Wonho Zhung, Hyeongwoo Kim, Woo Youn Kim

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-jsjwx

Materials Chemistry

Working Paper

Highly Flexible Dielectric Films from Solution Processable Covalent Organic Frameworks

Milinda Senarathna, He Li, Sachini Perera, Jose Torres-Correas, Shashini Diwakara, Samuel Boardman, Yi Liu, Ronald Smaldone

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-jz0pp

Biological and Medicinal Chemistry

Working Paper

Platinum–Acridine Agents with High Activity in Cancers Expressing the Solute Carrier MATE1 (SLC47A1)

Shenjie Zhang, Haoqing Wu, Cynthia Day, Ulrich Bierbach

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-rjwn8

Earth, Space, and Environmental Chemistry

Working Paper

Acetal Formation of Flavoring Agents with Propylene Glycol in E-cigarettes: Impacts on Indoor Partitioning and Thirdhand Exposure

Shuang Wu, Erica Kim, Ran Zhao

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-h4qz5

Theoretical and Computational Chemistry

Working Paper

Ultrafast Photo-Controlled Rotation in Molecular Motor Investigated by Machine Learning-Based Nonadiabatic Dynamics Simulations

Haoyang Xu, Boyuan Zhang, Yuanda Tao, Weijia Xu, Bo Hu, Feng Yan, Jin Wen

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-7r8cb

Physical Chemistry

Review

P-Band Intermediate States Mediate Electron Transfer at Confined Nanoscale

Kun Zhang, Ming-Yuan He

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-kfqdc

Materials Science

Working Paper

Effect of bergamot oil on the physicomechanical properties of PMMA: An in vitro study

Parkhi Mathur, Pradeep Sherigar, Kishore Ginjupalli, Tarun Mateti

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-94dsh

Energy

Working Paper

Electrified Solar Zero Liquid Discharge: Exploring the Potential of PV-ZLD in the US

Rodrigo Caceres Gonzalez, Marta Hatzell

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-j902p

Theoretical and Computational Chemistry

Working Paper

Resolving coupled pH titrations using non-equilibrium free energy calculations

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

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-1c8rn-v2

Catalysis

Working Paper

Theoretical Insights into Designing Single-Atom Catalysts on Defective MXenes for Efficient Reduction of Nitrate into Ammonia

Xutao Gao, Edmund Chun Ming Tse

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-x5xln

Catalysis

Working Paper

Fourteen-Membered Macrocyclic Cobalt Complex for Low-Concentration CO2 Electrolysis with High Faradic Efficiency Towards CO

Takeshi Inada, Shoji Iguchi, Makoto Moriya, Junya Ohyama, Yuta Nabae, Shimpei Naniwa, Tsunehiro Tanaka, Kentaro Teramura

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-0crqz

Materials Science

Working Paper

Ultra-sparse View X-ray Computed Tomography for 4-D Imaging

Kelsey Hatzell, Yanjie Zheng

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-3qrhl

Analytical Chemistry

Working Paper

Optimization of the diaminobenzidine substrate composition improves the performance of peroxidase-like Prussian Blue nanozymes in colorimetric assays

Pavel Khramtsov, Artem Minin, Zarina Galaeva, Elena Mukhlynina, Maria Kropaneva, Mikhail Rayev

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-10q7x

Theoretical and Computational Chemistry

Working Paper

End-to-End Differentiable Force Field Generator with Crystal Structure Differentiation and Matching

Hiroshi Nakano, Shinnosuke Hattori, Hajime Kobayashi, Takumi Araki, Masakazu Ukita, Toshio Nishi, Yoshihiro Kudo

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-r4rxp-v2

Analytical Chemistry

Working Paper

Identification of known natural products by querying a carbon-13 nuclear magnetic resonance database — an assessment.

Jean-Marc Nuzillard

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-srzq4

Analytical Chemistry

Working Paper

Synthetic and analytical routes to the L-amino acid conjugates of cis-OPDA and their identification and quantification in plants

Václav Mik, Tomáš Poslíšil, Federica Brunoni, Jiří Grúz, Vladimíra Nožková, Claus Wasternack, Otto Miersch, Miroslav Strnad, Kristýna Floková, Ondřej Novák, Jitka Široká

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-qlzj4

Theoretical and Computational Chemistry

Working Paper

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

Matt Brown, Jonathan Skelton, Paul Popelier

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-qc1h4

Theoretical and Computational Chemistry

Working Paper

How Orange Carotenoid Protein controls the excited state dynamics of Canthaxanthin

Amanda Arcidiacono, Davide Accomasso, Lorenzo Cupellini, Benedetta Mennucci

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-bd7r6

Biological and Medicinal Chemistry

Review

Prospects of Single-Cell NMR Spectroscopy with Quantum Sensors

Nick Ruben Neuling, Robin Derek Allert, Dominik Benjamin Bucher

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-k7jl7

Theoretical and Computational Chemistry

Working Paper

CGCompiler: Automated coarse-grained molecule parameterization via noise-resistant mixed-variable optimization

Kai S. Stroh, Paulo C. T. Souza, Luca Monticelli, H. Jelger Risselada

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-r97bm

Organic Chemistry

Working Paper

Enzyme Library-enabled Chemoenzymatic Tropolone Synthesis

Jonathan Perkins, Alexandra Golliher, José Hernández-Meléndez, Anthony Saucedo, Tyler Doyon, Alison Narayan

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-lvngd

Theoretical and Computational Chemistry

Working Paper

Machine Learning-Guided Discovery of Polymer Membranes for CO2 Separation

Yasemin Basdogan, Dylan R. Pollard, Tejus Shastry, Matthew R. Carbone, Sanat K. Kumar, Zhen-Gang Wang

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-5h4s7

Catalysis

Working Paper

Selective Electrocatalytic Reduction of Nitrous Oxide to Dinitrogen with an Iron Porphyrin Complex

Jared Stanley, Xinran Wang, Jenny Yang

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-k154v

Chemical Engineering and Industrial Chemistry

Working Paper

Charting the CO2 capture performance of a phase-change metal-organic framework in a pressure-vacuum swing adsorption process

David Danaci, Elena Pulidori, Luca Bernazzani, Camille Petit, Marco Taddei

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-zx95t

Materials Science

Working Paper

Processing and Characterization of Egg Shell Derived Hydroxyapatite (HAp) and HAp Reinforced AZ91 Alloy Composite

Md Mahmudul Hasan, Md Manik Hossain

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-9dhs1

Biological and Medicinal Chemistry

Working Paper

Mechanism of Action of KL-50, a Novel Imidazotetrazine for the Treatment of Drug-Resistant Brain Cancers

Eric Huseman, Anna Lo, Olga Fedorova, James Elia, Susan Gueble, Kingson Lin, Ranjini Sundaram, Danielle Burgenske, Joonseok Oh, Jinchan Liu, Fabian Menges, Matthew Rees, Melissa Ronan, Jennifer Roth, Victor Batista, Jason Crawford, Jann Sarkaria, Anna Pyle, Ranjit Bindra, Seth Herzon

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-zwj94

Biological and Medicinal Chemistry

Working Paper

Laboratory Evolution of Metalloid Reductase Substrate Specificity and Product Size

Alexander Hendricks, Rachel Cohen, Gavin McEwen, Tony Tien, Bradley Guilliams, Audrey Alspach, Christopher Snow, Christopher Ackerson

Posted

Jun 13, 2023

10.26434/chemrxiv-2023-w2swm

Organic Chemistry

Working Paper

Oxidation of Alcohols and Oxidative Cyclization of Diols using NaBr and Selectfluor

Shyam Sathyamoorthi, Harshit Joshi, Debobrata Paul

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-pj66w

Theoretical and Computational Chemistry

Working Paper

In Silico Analysis of the Interaction of Marine-derived Bioactive Compounds with the NLRP3 Inflammasome NACHT Domain

Jillian Dominique Roxas, Maria Angela San Juan, Rafael Espiritu

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-wm7js

Energy

Working Paper

Nanosecond MD of battery cathode materials with electron density description

Paolo Vincenzo Freiesleben de Blasio, Peter Bjørn Jørgensen, Juan Maria Garcia Lastra, Arghya Bhowmik

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-ldtj8

Materials Chemistry

Working Paper

Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning

Paul Lafourcade, Jean-Bernard Maillet, Jérôme Roche, Michael Sakano, Brenden Hamilton, Alejandro Strachan

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-z4cwr

Biological and Medicinal Chemistry

Working Paper

Antibody-PROTAC Conjugate Enables Selective Degradation of Receptor-Interacting Serine/Threonine-Protein Kinase 2 (RIPK2) in HER+ Cell Lines

Karina Chan, Preethi Soundarya Sathyamurthi, Markus Queisser, Michael Mullin, Harry Shrives, Diane Coe, Glenn Burley

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-97zdb

Theoretical and Computational Chemistry

Working Paper

CONFPASS: fast DFT re-optimizations of structures from conformation searches

Ching Ching Lam, Jonathan M. Goodman

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-vhlgg-v2

Materials Chemistry

Working Paper

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-v6nc4

Analytical Chemistry

Working Paper

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

Tianfan Jin, Qiyuan Zhao, Andrew B Schofield, Brett Matthew Savoie

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-l6lzp

Organic Chemistry

Working Paper

Enhancing Photophysical and Photosensitizing Properties of Nanoaggregates of Weakly Emissive Non-Planar Push-Pull Chromophore

Arif Hassan Dar, Anas Ahmad, Ajay Kumar, Vijayendran Gowri, Chandrashekhar Jori, Shaifali Sartaliya, Neethu K M, Rehan Khan, Govindasamy Jayamurugan

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-d5w1t

Polymer Science

Working Paper

Enzymatically catalyzed furan-based copolyesters containing dilinoleic diol as a building block

Martyna Sokołowska, Jagoda Nowak-Grzebyta, Ewa Stachowska, Piotr Miądlicki, Magdalena Zdanowicz, Beata Michalkiewicz, Miroslawa El Fray

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-k7xf5-v5

Organic Chemistry

Working Paper

The lucigenin assay: measuring anion transport in lipid vesicles

Matúš Chvojka, Anurag Singh, Alessio Cataldo, Aaron Torres Huerta, Marcin Konopka, Vladimír Šindelář, Hennie Valkenier

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-r5swm

Organic Chemistry

Working Paper

Reversible CO2 Capture and On-Demand Release by an Acidity-Matched Organic Photoswitch

Abdulrahman Alfaraidi, Bryan Kudisch, Nina Ni, Jayden Thomas, Thomas George, Khashayar Rajabimoghadam, Haihui Joy Jiang, Daniel Nocera, Michael Aziz, Richard Liu

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-g3rlm

Organic Chemistry

Working Paper

Reductive Arylation of Nitroarenes with Chloroarenes: Reducing Conditions Enable New Reactivity from Palladium Catalysts

Brett Akana-Schneider, Daniel Weix

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-vh0td-v2

Earth, Space, and Environmental Chemistry

Working Paper

Osmotic Energy Conversion in Deep-Sea Hydrothermal Vents

Hye-Eun Lee, Tomoyo Okumura, Hideshi Ooka, Kiyohiro Adachi, Takaaki Hikima, Kunio Hirata, Yoshiaki Kawano, Hiroaki Matsuura, Masaki Yamamoto, Masahiro Yamamoto, Akira Yamaguchi, Ji-Eun Lee, Ki Tae Nam, Yasuhiko Ohara, Daisuke Hashizume, Shawn McGlynn, Ryuhei Nakamura

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-v9nc6

Organic Chemistry

Working Paper

Synthesis of Enantioenriched Substituted (Hetero)Cycloalkanes by Convergent NiH Catalysis

Changpeng Chen, Wenqing Guo, Deyong Qiao, Shaolin Zhu

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-c68fc

Catalysis

Working Paper

Metal-free Catalytic Hydrogenolysis of Chlorosilanes into Hydrosilanes with “Inverse” Frustrated Lewis Pairs

Gabriel Durin, Jean-Claude Berthet, Pierre Thuéry, Emmanuel Nicolas, Thibault Cantat

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-sm9h2

Theoretical and Computational Chemistry

Working Paper

Introducing Materials Funnel 2.0 - hierarchical search in infinite chemical space

Raul Ortega Ochoa, Bardi Benediktsson, Peter Bjørn Jørgensen, Arghya Bhowmik

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-s8t6s

Theoretical and Computational Chemistry

Working Paper

Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling

Denis Tikhonov, Yury Vishnevskiy

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-xrdps-v2

Inorganic Chemistry

Working Paper

Odd and Even Numbered Ferric Wheels

Euan Brechin, Daniel Cutler, Angelos Canaj, Mukesh Singh, Gary Nichol, David Gracia, Hiroyuki Nojiri, Marco Evangelisti, Juergen Schnack

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-dqb5m

Theoretical and Computational Chemistry

Working Paper

The phosphorescent properties of heteroleptic Ir (III) complexes: uncovering their emissive species

Prashant Kumar, Manuel Pérez-Escribano, Davita M. E. van Raamsdonk, Daniel Escudero

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-cwxxn-v2

Organic Chemistry

Working Paper

Bromide-Mediated Silane Oxidation: A Convenient and Practical Counter-Elecrode Process for Undivided Electrochemical Reductions

Mickael Avanthay, Oliver Goodrich, Michael George, Alastair Lennox

Posted

Jun 14, 2023

10.26434/chemrxiv-2023-w3l2v

Analytical Chemistry

Working Paper

Understanding Sensitivity and Cross-Reactivity of Xylazine Lateral Flow Immunoassay Test Strips for Drug Checking Applications

Edward Sisco, Danielle F. Nestadt, Madeline B. Bloom, Kristin E. Schneider, Rae A. Elkasabany, Saba Rouhani, Susan G. Sherman

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-znb8j-v2

Catalysis

Working Paper

Oxidative Cross Dehydrogenative Coupling of N-Heterocycles with Aldehydes through C(sp3)–H Functionalization

Mo Chen, Austin Ventura, Soumik Das, Paul Zimmerman, John Montgomery

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-n0zz0

Physical Chemistry

Working Paper

Mapping Electronic Decoherence Pathways in Molecules

Ignacio Gustin, Chang Kim, David McCamant, Ignacio Franco

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-ld0d4

Theoretical and Computational Chemistry

Working Paper

Bayesian optimisation for additive screening and yield improvements in chemical reactions – beyond one-hot encoding

Bojana Ranković, Ryan-Rhys Griffiths, Henry B. Moss, Philippe Schwaller

Posted

Jun 15, 2023

10.26434/chemrxiv-2022-nll2j-v3

Theoretical and Computational Chemistry

Working Paper

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge

Matthew F. D. Hurley, Robert M. Raddi, Jason G. Pattis, Vincent Voelz

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-rkm7t

Organometallic Chemistry

Working Paper

Synthesis of Nickel(I)–Bromide Complexes via Oxidation and Ligand Displacement: Evaluation of Ligand Effects on Speciation and Reactivity

Samuel Newman-Stonebraker, T. Judah Raab, Hootan Roshandel, Abigail Doyle

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-mt7tz-v2

Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding without Artificial Boundary Polarization

Sonata Kvedaravičiūtė, David Carrasco-Busturia, Klaus B. Møller, Jógvan Magnus Haugaard Olsen

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-fc0gk-v2

Nanoscience

Working Paper

An Activity-Based Sensing Approach to Monitor Nanomaterial-Promoted Changes in Labile Metal Pools in Living Systems

Javier Bonet-Aletá, Aidan Pezacki, Miku Oi, José Luis Hueso, Jesús Santamaría, Christopher J. Chang

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-0hzxw-v2

Theoretical and Computational Chemistry

Working Paper

Computational Insights into Ligand Influences on Hydrogen Generation with [Cp*Rh] Hydrides

Ty Balduf, James Blakemore, Marco Caricato

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-t3zs0-v2

Theoretical and Computational Chemistry

Working Paper

Quantitative Comparison Against Experiments Reveals Imperfections in Force Fields' Descriptions of Phospholipid-Cholesterol Interactions

Matti Javanainen, Peter Heftberger, Jesper Madsen, Markus Miettinen, Georg Pabst, Samuli Ollila

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-kz2lk

Materials Chemistry

Working Paper

Gas permeation through mechanically resistant self-standing membranes of a neat amorphous organic cage

Riccardo Mobili, Sonia La Cognata, Marcello Monteleone, Mariagiulia Longo, Alessio Fuoco, Stefano A. Serapian, Barbara Vigani, Chiara Milanese, Donatella Armentano, Johannes Jansen, VALERIA AMENDOLA

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-8rc1j

Inorganic Chemistry

Working Paper

Vapor-phase synthesis of low-valent metal-organic frameworks from metal carbonyl synthons

Carl Emil Andersen, James Neill McPherson, Mónica Giménez-Marqués, Jingguo Li, Mariusz Kubus, Sho Ito, Christian R. Göb, Sascha Ott, René Wugt Larsen, Guillermo Minguez Espallargas, Kasper S. Pedersen

Posted

Jun 15, 2023

10.26434/chemrxiv-2023-xp3qq-v2

Organic Chemistry

Working Paper

Simulation using Newton-Raphson Method for a Hypothetical Host : Guest = 1 : 2 Complex with a Vertical Plane of Symmetry

Dae-Hyup Sohn

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-w2hfz-v5

Catalysis

Working Paper

Direct valorization of biomass waste to gamma-valerolactone

Sakhitha Koranchalil, Martin Nielsen

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-kl7x8

Biological and Medicinal Chemistry

Working Paper

Infrared Spectroscopy Reveals Metal independent Carbonic Anhydrase Activity in Crotonyl CoA Carboxylase/Reductase

Aharon Gomez, Matthias Tinzl, Gabriele Stoffel, Hendrik Westedt, Helmut Grubmüller, Tobias J. Erb, Esteban Vöhringer-Martinez, Sven Stripp

Posted

Jun 16, 2023

10.26434/chemrxiv-2022-00rfw-v2

Catalysis

Working Paper

Results from the operation of an efficient and flexible large-scale biogas methanation system

Emanuele Moioli, Patrick Senn, Simon Oestrup, Christoph Hütter

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-0b2kz

Theoretical and Computational Chemistry

Working Paper

The catalytic effects of active site conformational change in the allosteric activation of imidazole glycerol phosphate synthase

Heidi Klem, Juan V. Alegre-Requena, Robert S. Paton

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-knm8s

Polymer Science

Working Paper

Green and Sustainable Solvents for Solid-Phase Peptoid Synthesis

Abigail Clapperton, Katya Naomi Marín Vera, Jon Babi, Helen Tran

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-sqdkg

Materials Science

Working Paper

M5X4 - A Family of MXenes

Marley Downes, Christopher Shuck, Robert Lord, Mark Anayee, Mikhail Shekhirev, Ruocun Wang, Tetiana Hryhorchuk, Martin Dahlqvist, Johanna Rosen, Yury Gogotsi

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-v6m0k

Organic Chemistry

Working Paper

The semisynthesis of nucleolar human selenoprotein H

Norman Metanis, Rebecca Notis Dardashti

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-rczrv

Materials Chemistry

Review

A Review on Photocatalytic CO2 Reduction using Nanomaterial

Rezoanul Islam, Md Akteruzzaman, MD MOTIUR R. Mazumder

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-lwkdd

Biological and Medicinal Chemistry

Working Paper

Sequence – Dynamics – Function Relationships in Protein Tyrosine Phosphatases

Rory Crean, Marina Corbella, Ana Rita Calixto, Alvan Hengge, Shina Caroline Lynn Kamerlin

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-c5q7f

Organic Chemistry

Review

Activation of N–O σ Bonds with Transition Metals: A Versatile Platform for Organic Synthesis and C–N Bonds Formation

Uroš Todorović, R. Martin Romero, Lucile Anthore-Dalion

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-hbrd6-v2

Inorganic Chemistry

Working Paper

Analyzing Fluoride Binding by Group 15 Lewis Acids: Pnictogen Bonding in the Pentavalent State

Logan Maltz, Francois Gabbai

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-t60dq

Analytical Chemistry

Working Paper

Expanding Lipidomic Coverage in Multisegment Injection-Nonaqueous Capillary Electrophoresis-Mass Spectrometry via a Convenient and Quantitative Methylation Strategy

Ritchie Ly, Lucas Torres, Nicholas Ly, Philip Britz-McKibbin

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-0x35f

Physical Chemistry

Working Paper

The characteristic curvature (Cc) of ionic surfactants assessed via Small-Angle X-ray Scattering (SAXS)

Zhuotao Leng, Edgar Acosta

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-drq7n

Energy

Review

The Fluorine Toolbox: from Molecular Design to Advanced Batteries

Yiqing Wang, Zhenzhen Wu, Faezeh Azad, Yutong Zhu, Lianzhou Wang, Craig Hawker, Andrew Whittaker, Maria Forsyth, CHENG ZHANG

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-zj9ld

Materials Chemistry

Working Paper

A Scalable Synthesis of Adjuvanting Antigen Depots Based on Met-al-Organic Frameworks

Ryanne N. Ehrman, Olivia R. Brohlin, Yalini H. Wijesundara, Sneha Kumari, Ikeda Trashi, Orikeda Trashi, Thomas S. Howlett, Fabian C Herbert, Arun Raja, Shailendra Koirala, Nancy Tran, Noora M. Al-Kharji, Laurel M. Hagge, Jeremiah Gassensmith

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-gtl30

Catalysis

Working Paper

Co-existence of atomically dispersed Ru and Ce3+ sites is responsible for excellent low temperature N2O reduction activity of Ru/CeO2

Inhak Song, Yong Wang, Janos Szanyi, Konstantin Khivantsev

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-bsfkb

Theoretical and Computational Chemistry

Working Paper

Thermal decomposition of 1-ethyl-3-methylimidazolium acetate

Dzmitry Zaitsau, Maxim Papusha, Wassja Kopp, Kai Leonhard

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-68b5p

Theoretical and Computational Chemistry

Working Paper

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Koichi Handa, Morgan Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-lbvgn

Organic Chemistry

Working Paper

Gold-catalyzed endo-selective Ring-opening of Epoxides and its Application in Construction of Poly-ethers

Qi Li, Kehuan Wu, Kaiwen Kang, Dan Liu, Chiyue Zhang, Xinyu Wang

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-s4t34

Inorganic Chemistry

Working Paper

Amorphous 1-D nanowires of calcium phosphate/pyrophosphate: a demonstration of orientated growth of amorphous minerals

Chaobo Feng, Bing-Qiang Lu, Yunshan Fan, Haijian Ni, Yunfei Zhao, Shuo Tan, Zhi Zhou, Lijia Liu, Jordan A. Hachtel Hachtel, Demie Kepaptsoglou, Denis Gebauer, Shisheng He, Feng Chen

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-hng1x

Theoretical and Computational Chemistry

Working Paper

Recommending Multiple Reaction Conditions Using Two-Stage Deep Neural Networks

Lung-Yi Chen, Yi-Pei Li

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-6rbfj

Materials Science

Working Paper

Hybrid Vesicles Enable Mechano-Responsive Hydrogel Degradation

Sung-Won Hwang, Chung-Man Lim, Cong Truc Huynh, Hossein Moghimianavval, Nicholas A. Kotov, Eben Alsberg, Allen P. Liu

Posted

Jun 16, 2023

10.26434/chemrxiv-2023-md5bq

Catalysis

Working Paper

Empowering extra fuel supply in E. coli by electron bifurcation for robust H2, ATP and succinate production

Pattarawan Intasian, Chalermroj Sutthaphirom, Asweena Binlaeh, Jittima Phonbuppha, Juthamas Jaroensuk, Somjai Teanphonkrang, Thamonwan Woraruthai, Charndanai Tirapanampai, Warunya Onchan, Albert Schulte, Wolfgang Buckel, Nopphon Weeranoppanant, Thanyaporn Wongnate, Jeerus Sucharitakul, Pimchai Chaiyen

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-fz0lz

Catalysis

Working Paper

Total synthesis N–H (+)-tetrahydro deoxycytisine and application in Pd-catalyzed hydroarylation of ketimine

Jianhui Huang, Guotao Lin, Yuting Yan, Omer Yasin, Yuhan Lu, Shihao Huang

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-1524p

Theoretical and Computational Chemistry

Working Paper

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions

Ching Ching Lam, Jonathan M. Goodman

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-74p0j

Materials Science

Working Paper

Discovery of unconventional proton-conducting inorganic solids via defect-chemistry-trained, interpretable machine learning

Susumu Fujii, Yuta Shimizu, Junji Hyodo, Akihide Kuwabara, Yoshihiro Yamazaki

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-6dcr9-v3

Materials Chemistry

Working Paper

Direct environmental lead detection by photoluminescent perovskite formation with nanogram sensitivity

Lukas Helmbrecht, Arno van der Weijden, Sjoerd van Dongen, Christiaan van Campenhout, Willem L. Noorduin

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-gg17v

Polymer Science

Working Paper

Early prediction of ion transport properties in solid polymer electrolytes using machine learning and system behavior-based descriptors of molecular dynamics simulations

Arash Khajeh, Daniel Schweigert, Steven Torrisi, Linda Hung, Brian Storey, Ha-Kyung Kwon

Posted

Jun 19, 2023

10.26434/chemrxiv-2022-3mnm2-v2

Theoretical and Computational Chemistry

Working Paper

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

John Herbert, Ying Zhu, Bushra Alam, Avik Ojha

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-3vcmx-v2

Theoretical and Computational Chemistry

Working Paper

Serendipitous Triplet Harvesting in Donor-acceptor Dyads with Low Spin-orbit Coupling

Pijush Karak, Torsha Moitra, Ambar Banerjee, Kenneth Ruud, Swapan Chakrabarti

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-z34m0-v2

Materials Chemistry

Working Paper

Adenosine monophosphate assisted homogeneous silica coating of silver Nanoparticles in high-yield and their antibacterial activity

Carlos Fernández-Lodeiro, Reem Tambosi, Javier Fernández-Lodeiro, Adrián Fernández-Lodeiro, Silvia Nuti, Soufian Ouchane, Nouari Kébaïli, Jorge Pérez-Juste, Isabel Pastoriza-Santos, Carlos Lodeiro

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-b0ss5

Organic Chemistry

Working Paper

Unlocking Tertiary Acids for Metallaphotoredox C(sp2)-C(sp3) Decarboxylative Cross-Couplings

Junqing Guo, Derek Norris, Antonio Ramirez, Jack L. Sloane, Eric M. Simmons, Jacob M. Ganley, Martins S. Oderinde, T. G. Murali Dhar, Geraint H. M. Davies, Trevor C. Sherwood

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-tbvsv

Physical Chemistry

Working Paper

Reaction Kinetics of Complex Molecular Strains: The Efficiency of Mechanochemistry Under a Constant Total Energy

Brenden W. Hamilton, Edward Kober, Timothy C Germann

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-3vj07

Catalysis

Working Paper

Electrochemical Gold-Catalyzed 1,2-Difunctionalization of C–C Multiple Bonds

Anil Kumar, Khyati Shukla, Salman Ahsan, Amit Paul, Nitin T. Patil

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-pkb1n

Inorganic Chemistry

Working Paper

Hetero-Diels-Alder Reaction between Singlet Oxygen and Anthracene Drives Integrative Cage Self-Sorting

Yuchong Yang, Tanya Ronson, Dingyu Hou, Jieyu Zheng, Ilma Jahović, Kai Luo, Jonathan Nitschke

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-st339

Materials Chemistry

Working Paper

Identifying pathways to metal-organic framework collapse during solvent activation with molecular simulations

Joseph Manning, Gaël Donval, Mat Tolladay, Tom Underwood, Stephen Parker, Tina Düren

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-jjpmb

Theoretical and Computational Chemistry

Working Paper

Variational Active Space Selection with MC-PDFT

Daniel S. King, Donald G. Truhlar, Laura Gagliardi

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-9b3g4

Energy

Working Paper

MultiBinding Sites United in Covalent-Organic Frameworks (MSUCOF) for H2 Storage and Delivery at Room Temperature

Marcus Djokic, Jose Mendoza-Cortes

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-llt95

Organic Chemistry

Working Paper

Catalyzing the (3+2) Cycloaddition of Neutral TACs: Towards a Generalization of the CuAAC Reactivity Principles

Dominic Campeau, Alice Pommainville, Mila Gorodnichy, Fabien Gagosz

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-r3sxg

Organometallic Chemistry

Working Paper

Morphological plasticity of LiCl clusters interacting with Grignard reagent in tetrahydrofuran

Marinella de Giovanetti, Sondre Hilmar Hopen Eliasson, Abril Carolina Castro, Odile Eisenstein, Michele Cascella

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-s509z-v2

Biological and Medicinal Chemistry

Working Paper

Electrophile Scanning Reveals Reactivity Hotspots for the Design of Covalent Peptide Binders

Nathalie M. Grob, Clint Remarcik, Simon L. Rössler, Jeffrey Y. K. Wong, John C. K. Wang, Jason Tao, Corey L. Smith, Andrei Loas, Stephen L. Buchwald, Dan L. Eaton, Magdalena Preciado López, Bradley L. Pentelute

Posted

Jun 19, 2023

10.26434/chemrxiv-2023-hvq1k

Organic Chemistry

Working Paper

Quantifying Intermolecular Interactions in Asymmetric Peptide Organocatalysis as a Key Towards Understanding Selectivity

Jens Nowag, Matthias Brauser, Raffael Wende, Peter Schreiner, Christina M. Thiele

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-8sgz7

Chemical Education

Working Paper

LLMs' Capabilities at the High School Level in Chemistry: Cases of ChatGPT and Microsoft Bing Chat

Dao Xuan-Quy, Le Ngoc-Bich, Vo The-Duy, Ngo Bac-Bien, Phan Xuan-Dung

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-kxxpd

Earth, Space, and Environmental Chemistry

Working Paper

Synthesis and Toxicity Evaluation of Tire Rubber-Derived Quinones

Pranav Nair, Jianxian Sun, Linna Xie, Lisa Kennedy, Derek Kozakiewicz, Sonya Kleywegt, Chunyan Hao, Hannah Byun, Holly Barrett, Joshua Baker, Joseph Monaghan, Erik Krogh, Datong Song, hui peng

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-pmxvc

Chemical Engineering and Industrial Chemistry

Working Paper

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

Yunsie Chung, William H. Green

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-f20bg

Theoretical and Computational Chemistry

Working Paper

Mechanisms of Dissolution from Gibbsite Step Edges Elucidated by Ab Initio Molecular Dynamics with Enhanced Sampling

Qing Guo, Maxime Pouvreau, Kevin Rosso, Aurora Clark

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-zhf3g

Theoretical and Computational Chemistry

Working Paper

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Tzu Yu Wang, Simon Neville, Michael Schuurman

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-53k0m

Catalysis

Working Paper

Atomically ordered PdCu electrocatalysts for selective and stable electrochemical nitrate reduction

Jeonghoon Lim, David Cullen, Eli Stavitski, Seung Woo Lee, Marta Hatzell

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-2m2l5

Physical Chemistry

Working Paper

Confined micro-environment of micelles regulates their interaction with anions

Pan Sun, Mrinal K. Bera, Wei Bu, Binhua Lin, Mark Schlossman

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-t3c09

Energy

Working Paper

Understanding Catalytic Mechanisms and Cathode Interface Kinetics in Non-Aqueous Mg-CO2 Batteries

Rahul Jayan, Md Mahbubul Islam

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-f23m6

Organic Chemistry

Working Paper

Peptide Synthesis Using Unprotected Amino Acids

Tao Liu, Zejun Peng, Junfeng Zhao

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-5776w

Biological and Medicinal Chemistry

Working Paper

Chemoselective Esterification of Natural and Prebiotic 1,2-Amino Alcohol Amphiphiles in Water

Ahanjit Bhattacharya, Lalita Tanwar, Alessandro Fracassi, Roberto Brea, Marta Salvador-Castell, Satyam Khanal, Sunil Sinha, Neal Devaraj

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-g27jf

Organic Chemistry

Working Paper

Encapsulation in Charged Droplets Generates Distorted Host-Guest Complexes

Daniel Stares, Agnieszka Szumna, Christoph Schalley

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-zn3sb

Theoretical and Computational Chemistry

Working Paper

EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation

Qianzhen Shao, Yaoyukun Jiang, Zhongyue Yang

Posted

Jun 20, 2023

10.26434/chemrxiv-2022-2951t-v2

Energy

Working Paper

Shedding Light on the Stakeholders' Perspectives for Carbon Capture

Charithea Charalambous, Elias Moubarak, Johannes Schilling, Eva Sanchez Fernandez, Jin-Yu Wang, Laura Herraiz, Fergus Mcilwaine, Kevin Maik Jablonka, Seyed Mohamad Moosavi, Joren Van Herck, Georges Mouchaham, Christian Serre, André Bardow, Berend Smit, Susana Garcia

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-sn90q

Analytical Chemistry

Working Paper

Identification, heterologous expression, and characterization of the tolypodiol biosynthetic gene cluster through an integrated approach.

Daniel Back, Timothy J. O'Donnell, Kyle Axt, Joshua Gurr, Juan Vanegas, Philip Williams, Benjamin Philmus

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-jfg49-v2

Physical Chemistry

Working Paper

A Critical Look at Bonding Evolution Theory: Re-examining the NH3 Umbrella Inversion and the H3C-CH3 and H3B-NH3 Dissociations

Leandro Ayarde Henríquez, Cristian Guerra, Mario Duque-Noreña, Eduardo Chamorro

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-4813l

Catalysis

Working Paper

Cerium Phosphate-Assisted Formation of Nucleosides and Nucleotides from Formamide in a One-Pot (Photo)catalytic Reaction

Shoval Gilboa, Larisa Panz, Nitai Arbell, Yaron Paz

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-698l0

Theoretical and Computational Chemistry

Working Paper

One-Electron Oxidation Potentials and Hole Delocalization in Heterogeneous Single-Stranded DNA

Jesús Lucia-Tamudo, Manuel Alcamí, Sergio Díaz-Tendero, Juan José Nogueira

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-csvcp

Biological and Medicinal Chemistry

Review

Bridging the Gap Between Primitive and Modern Phase Separation

Selene M.C. Cannelli, Ritvik Gupta, Tan Nguyen, Arunava Poddar, Srishti Sharma, Prachiti V. Vithole, Tony Z. Jia

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-fv8dp

Physical Chemistry

Working Paper

Analysis: A Figure of Merit for Efficiency Roll-off in Thermally Activated Delayed Fluorescent Organic Light-Emitting Diodes

Stefan Diesing, Le Zhang, Eli Zysman-Colman, Ifor Samuel

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-c0hgg

Analytical Chemistry

Working Paper

In situ Hyperpolarization Enables Benchtop NMR of Heteronuclei at Natural Isotopic Abundance

Raphael Kircher, Jingyan Xu, Danila Barskiy

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-pc33q

Analytical Chemistry

Working Paper

Revolutions in lipid isomer resolution: application of ultra-high resolution ion mobility to reveal lipid diversity

Berwyck Poad, Lachlan Jekimovs, Reuben Young, Puttandon Wongsomboon, David Marshall, Felicia Hansen, Therese Fulloon, Michael Pfrunder, Tyren Dodgen, Mark Ritchie, Stephen Wong, Stephen Blanksby

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-20nmh

Biological and Medicinal Chemistry

Working Paper

Prediction of antibacterial interaction between essential oils via graph embedding approach

Hiroaki Yabuuchi, Kazuhito Hayashi, Akihiko Shigemoto, Makiko Fujiwara, Yuhei Nomura, Mayumi Nakashima, Takeshi Ogusu, Megumi Mori, Shin-ichi Tokumoto, Kazuyuki Miyai

Posted

Jun 20, 2023

10.26434/chemrxiv-2023-6j4nx

Biological and Medicinal Chemistry

Working Paper

Open Source Antibiotics - Simple Diarylimidazoles are Potent Against Methicillin Resistant Staphylococcus Aureus

Dana Klug, Edwin Tse, Daniel Silva, Yafeng Cao, Susan Charman, Jyoti Chauhan, Elly Crighton, Maria Dichiara, Chris Drake, David Drewry, Flavio Emery, Lori Ferrins, Lee Graves, Emily Hopkins, Thomas Kresina, Alvaro Lorente-Macias, Ben Perry, Richard Phipps, Bruno Quiroga, Antonio Quotadamo, Giada Sabatino, Anthony Sama, Andreas Schaetzlein, Quillon Simpson, Jonathan Steele, Julia Shanu-Wilson, Peter Sjö, Paul Stapleton, Chris Swain, Alexandra Vaideanu, Huanxu Xie, William Zuercher, Matthew Todd

Posted

Jun 21, 2023

10.26434/chemrxiv-2023-52p7p

Materials Science

Working Paper

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Dimer interface destabilization of photodissociative Dronpa driven by asymmetric monomer dynamics

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