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2024
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Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Monique Williams, Wentai Luo, Kevin McWhirter, Krassimir Bozhilov, Prue Talbot
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-xvqfx
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Fangling Yang, Egon Santos, Xue Jia, Ryuhei Sato, Kazuaki Kisu, Hashimoto Yusuke, Shin-ichi Orimo, Hao Li
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-89w4h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TOLEDO: Accelerated Maestro GUI molecular dynamics simulations

, Authors: Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Antonio Jesús Banegas-Luna, Horacio Pérez-Sánchez
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-2qsc4-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Kaycie Malyk, Vivek G. Pillai, William Brennessel, Roberto Leon Baxin, Elliot Silk, Daniel Nakamura, C. Rose Kennedy
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-cb75z
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Vivien Andrieux, Thomas Gibaud, Julien Bauland, Thibaut Divoux, Sébastien Manneville, Stéphan Guy, Amina Bensalah-Ledoux, Laure Guy, Floris Chevallier, Denis Frath, Christophe Bucher
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-sh4p8-v3
 
Category: Catalysis
,
Working Paper
, Title:

Paired Site Characterization in Aluminosilicate Zeolites through Limited Alkylammonium Stability

, Authors: Omar Abdelrahman, Ajibola Lawal
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-njh44-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-l5j08
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: San Pham, Taehee Kim, Frank McDonald
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-bkr8c
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Yun Zhu, Tobias Fiedler, John A. Gladysz
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-r8jlg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bis(1-methyl-ortho-carboranyl)borane

, Authors: Manjur Akram, John Tidwell, Jason Dutton, Caleb Martin
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-rzptv
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Krzysztof Kruczała, Susann Neubert, Kapil Dhaka, Dariusz Mitoraj, Petra Jánošíková, Christiane Adler, Igor Krivtsov, Julia Patzsch, Jonathan Bloh, Maytal Caspary Toroker, Radim Beranek
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-gf0pq
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Olivier Abodja, Nadia Touati, Mathieu Morel, Sergii Rudiuk, Damien Baigl
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-qt9xd
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Madhura Joshi, Zhuang Wang, Florian M. Wisser, Maurizio Riesner, Rebecca Reber, Marcus Fischer, Rachel Fainblat, Karl Mandel, Doris Segets, Gerd Bacher, Martin Hartmann
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2023-twzgh-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Gautier Félix, Nicolas Fabrègue, César Leroy, Thomas-Xavier Métro, Chia-Hsin Chen, Danielle Laurencin
Version undefined posted 01 June 2023
Posted
Jun 01, 2023
10.26434/chemrxiv-2022-2326c-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Clémence Rose, Rodrigo Hernán Tomas-Grau, Brenda Zabala, Jean-Michel Brunel, Patrick P. Michel, Rosana Chehin, Rita Raisman-Vozari, Laurent Ferrié, Bruno Figadère
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-n8prz-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-31bqm-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Simon Gravelle, David Beyer, Mariano Brito, Alexander Schlaich, Christian Holm
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2022-f90tv-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Samuel Williamson, Alexander Sherwood
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-bxxtl-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Tomohiro Nobeyama, Tomohiro Furuki, Kentaro Shiraki
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-b677r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Dan Sun
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-gq0w8-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Dan Sun
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-bm7mt-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Soumya Kumar Sinha, Nupur Goswami, Yingzi Li, Suman Maji, Anjana S. S., Srimanta Guin, Robert S. Paton, Debabrata Maiti
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-twhqj
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Floriane Baussière, Marius Myreng Haugland
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-fg16p
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Erik Weiand, Francisco Rodriguez-Ropero, Yuri Roiter, Peter H. König, Stefano Angioletti-Uberti, Daniele Dini, James P. Ewen
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-14c0t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anthracene-Porphyrin Nanoribbons

, Authors: He Zhu, Qiang Chen, Igor Rončević, Kirsten Christensen, Harry Anderson
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-zl7ck
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Karthik Arunagiri, Andrew Jark-Wah Wong, Luis A. Briceno-Mena, José A. Romagnoli, Michael J. Janik, Christopher G. Arges
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-l0k02
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Yannik Pfeifer, Henrike M. Müller-Werkmeister
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-vchtp
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Qishen Huang, Kiran Pitta, Kayla Constantini, Emily-Jean Ott, Andreas Zuend, Miriam Freedman
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-xf58t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Insights into substrate recognition by the unusual nitrating enzyme RufO

, Authors: Benjamin Dratch, Kirklin McWhorter, Tamra Blue, Stacey Jones, Samantha Horwitz, Katherine Davis
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-78nm3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-wdbkx
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Rweetuparna Guha, Anna Gonzàlez-Rosell, Malak Rafik, Nery Arevalos, Benjamin Katz, Stacy Copp
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-hftx9
 
Category: Physical Chemistry
,
Review
, Title:

Lipid Landscapes: Vibrational Spectroscopy for Decoding Membrane Complexity

, Authors: Xiaobing Chen, Ziareena Al-Mualem, Carlos Baiz
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-2fc3w
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-hcs0b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Philipp Peslalz, Frank Kraus, Flavia Izzo, Anton Bleisch, Yamina El Hamdaoui, Ina Schulz, Andreas Kany, Anna Hirsch, Kristina Friedland, Bernd Plietker
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-6w94r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorosulfate as a Latent Sulfate in Peptides and Proteins

, Authors: Chao Liu, Xueyi Liu, Mi Zhou, Chaoshuang Xia, Chintan Soni, Zefeng Zhou, Yujia Wu, Abhishek Chatterjee, Cheng Lin, Jia Niu
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-80fg1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-n1x1n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cell-Penetrating Peptide–Bismuth Bicycles

, Authors: Saan Voss, Liam Adair, Katharina Achazi, Heeyoung Kim, Silke Bergemann, Ralf Bartenschlager, Elizabeth New, Jörg Rademann, Christoph Nitsche
Version undefined posted 02 June 2023
Posted
Jun 02, 2023
10.26434/chemrxiv-2023-mgxdm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Payal Gupta, Rushikesh Khadake, Harshad Mirgane, Sheshnath Bhosale, Dharmender Gupta, Sudhanshu Vrati, Ambadas Rode
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-jsrz0
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Lars Veldscholte, Sissi de Beer
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-mjgd8
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-j1q9w
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Improved Environmental Chemistry Property Prediction of Molecules with Graph Machine Learning

, Authors: Shang Zhu, Bichlien H. Nguyen, Yingce Xia, Kali Frost, Shufang Xie, Venkatasubramanian Viswanathan, Jake A. Smith
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-8c62c
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Kiyosei Takasu, Kazuma Kurokawa, Naoki Ogawa, Yusuke Kuroda, Yousuke Yamaoka, Hiroshi Takikawa, Kazunori Tsubaki
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-7mzbq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Benjamin Cravatt, Evert Njomen, Rachel Hayward, Kristen DeMeester, Daisuke Ogasawara, Melissa Dix, Tracey Nguyen, Paige Ashby, Gabriel Simon, Stuart Schreiber, Bruno Melillo
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-s446n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Hiroaki Iwata, Taichi Nakai, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yasushi Okuno
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-q8419-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-1wg9b-v2
 
Category: Energy
,
Review
, Title:

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

, Authors: Md Motiur Mazumder, Md Akteruzzaman, Humaira Yeasmin, Rezoanul Islam
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-ffmq9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Shiv Sharma, Jacqueline Phan, Ernesto Abel-Santos, Steven Firestine
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-1t1tw
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Victor Segui Barragan, Benjamin J. Roman, Sofia A. Shubert-Zuleta, Marina W. Berry, Hugo Celio, Delia J. Milliron
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-r5t6k
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Feng Li, Xuan Qin, Yong Wang, Kevin Mackenzie, Qiuji Ye, John M. Hakenjos, Jin Wang, Mingxing Teng, Lei Guo, Zhi Tan, Damian W. Young
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-mjsz8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Nicolas Magnard, Andrea Kirsch, Mads R. V. Jørgensen, Innokenty Kantor, Daniel R. Sørensen, Simo Huotari, Svemir Rudic, Heloisa N. Bordallo, Kirsten Jensen
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-f7h9q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Giulia Sormani, Aruna Korde, Alex Rodriguez, Melissa Denecke, Ali Hassanali
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-38t1v
 
Category: Physical Chemistry
,
Review
, Title:

Water Oil Emulsions Studied by Vibrational Sum Frequency Generation

, Authors: Ahmed El-Zohry, Theis Solling
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-2qqt5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Ian Oesterle, Manuel Pristner, Sabrina Berger, Mingxun Wang, Vinicius Verri Hernandes, Annette Rompel, Benedikt Warth
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-khxsp-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2022-4hgtc-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Substrate-selective catalysis enabled synthesis of azaphilone natural products

, Authors: Ye Wang, Katherine Torma, Joshua Pyser, Paul Zimmerman, Alison Narayan
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-nkbn0
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-r8zg8
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching biologics formulation using molecular modeling and simulations

, Authors: Andrew Phillips, Anusha Srinivas, Ilina Prentoska Prentoska, Margaret O'Dea, Matthew Kustrup, Sarah Hurley, Savannah Bruno, Vy Nguyen, Pin-Kuang Lai
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-brpwt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Jin Lu, Matthew D. Lew
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-dk5dx
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: SUJAY PAUL, ARUN CHATTOPADHYAY
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-j7l2r
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Qi Liu, Xiaojuan Chen, Yanwei Ma, Yiwen Lu, Huimin Zhang, Baozhu Yang
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-kbclp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Kan Hatakeyama-Sato, Naoki Yamane, Yasuhiko Igarashi, Yuta Nabae, Teruaki Hayakawa
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-s1x5p
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: IKECHUKWU UDEMA
Version undefined posted 05 June 2023
Posted
Jun 05, 2023
10.26434/chemrxiv-2023-0sjpl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chemical and Electrocatalytic Ammonia Oxidation by Ferrocenium

, Authors: Mahdi Raghibi Boroujeni, Christine Greene, Jeffery A. Bertke, Thomas Cundari, Timothy H. Warren
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-l1dtg-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Javier Troyano, Fuerkaiti Tayier, Phitchayapha Phattharaphuti, Takuma Aoyama, Kenji Urayama, Shuhei Furukawa
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-hrpx0
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Victoria Lapointe, Christian Imperiale, Sollavi Chengadu, Cristina Pomilio, Meera Ganesh, Stéphane Kéna-Cohen, Marek Majewski
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2022-5v86b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Max Winokan, Louie Slocombe, Jim Al-Khalili, Marco Sacchi
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-x4rl5
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Chun Li, Zihan Zong, Mingliang Liu, Enrico Lepre, Markus Antonietti, Junwu Zhu, Jian Liu, Yongsheng Fu, Nieves López-Salas
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-n1kr5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Deependra Bawari, Kuldeep Jaiswal, Donia Toami, Roman Dobrovetsky
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-jg5x7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sayan Maity, Vangelis Daskalakis, Ulrich Kleinekathöfer
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-ncbm8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Paulina Koziol, Pawel Korecki, Tomasz Wrobel, Karolina Kosowska
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-cg5dg
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Rohit Chauhan, Rohan Sartape, Amey Thorat, Jindal K Shah, Meenesh R Singh
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-7hmsh
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Elwin Hunter-Sellars, Hannah V. Eshelman, Julia D. Kerr, Zoe A. Pollard, Miles A. Sakwa-Novak, Maxwell A. T. Marple, Simon H. Pang
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-hpssl
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Oliver R. Maguire, Iris B. A. Smokers, Bob G. Oosterom, Alla Zheliezniak, Wilhelm T. S. Huck
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-3cc8p
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2022-xnlqz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dimer interface destabilization of photodissociative Dronpa driven by asymmetric monomer dynamics

, Authors: Christina H. McCulley, Alice R. Walker
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-435mj
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Rui Oliveira-Silva, Yuyang Wang, Sjoerd Nooteboom, Duarte M. F. Prazeres, Pedro M. R. Paulo, Peter Zijlstra
Version undefined posted 06 June 2023
Posted
Jun 06, 2023
10.26434/chemrxiv-2023-3wj2z
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Daniel Maldonado-Lopez, Jose Mendoza-Cortes
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-sb2pj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Trent E. Balius, Mayukh Chakrabarti, Y. Stanley Tan
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-vkw87
 
Category: Inorganic Chemistry
,
Review
, Title:

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

, Authors: Humaira Yeasmin, Salma Begum, Md Akteruzzaman, MD MOTIUR MAZUMDER
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-6d7r9-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-mftg1
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Xing Liang, Xiaoyu Zhang, Zhenyu Hu, Qi Sun, Muxiang Liu, Puzhong Gu, Xiao Yang, Jia Huang, Guoqing Zu
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-jf0qm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Mathew Gideon
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-1z7nk-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Yoseph A. Guta, Juliana Carneiro, Sichi Li, Giada Innocenti, Simon H. Pang, Miles A. Sakwa-Novak, Carsten Sievers, Christopher W. Jones
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-vmwqw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Colin Egan, Ali Hassanali
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-h11k5
 
Category: Nanoscience
,
Working Paper
, Title:

Weak and Strong Coupling Properties of Surface Excitons

, Authors: Arpan Dutta, J. Jussi Toppari
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-ldwcs
 
Category: Nanoscience
,
Working Paper
, Title:

Scientific Machine Learning of 2D Perovskite Nanosheet Formation

, Authors: Jakob C Dahl, Samuel Niblett, Yeongsu Cho, Xingzhi Wang, Ye Zhang, Emory Chan, A. Paul Alivisatos
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-7nrxs
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Walt Yang, Chin Lee, Steven Saric, Marvin Pohl, Daniel Neumark
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-g9gzz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Rania Benazza, Ilias Koutsopetras, Valentine VAUR, Guilhem Chaubet, Oscar Hernandez-Alba, Sarah Cianferani
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-jmp5n
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Maxwell Marple, Sichi Li, Elwin Hunter-Sellars, Simon Pang
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-sv0cd
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Jacob S. Hirschi, Dayana Bashirova, Tim J. Zuehlsdorff
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-jfgcl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Paul J. Griffin, Lisa Olshansky
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-frrq8
 
Category: Catalysis
,
Working Paper
, Title:

Active Learning of Ternary Alloy Structures and Energies

, Authors: Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-xtmn0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Marcos Felipe Calegari Andrade, Sichi Li, Sneha Akhade, Simon Pang
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-38kgb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: GUANG-HAO NIU, Wan-Chi Hsiao, Hong Zhuang, Hsiu-Wen Chen, Li-Guo Zheng, Zhi-Hong Wen, Ping-Jyun Sung, Mingzi Zhang, Lun Tsou
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-5t07v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Ryan Tang
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-b3hf6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atom-efficient direct amidation by thermo-mechanochemistry

, Authors: Tomislav Stolar, Jasna Alić, Nikola Cindro, Krešimir Molčanov, Krunoslav Užarević, José G. Hernández
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-2wnk9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Effect of Carborane Substituents on the Lewis Acidity of Boranes

, Authors: Jason Dutton, Manjur Akram, Caleb Martin
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-31l4k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

de novo generated combinatorial library design

, Authors: Simon Viet Johansson, Morteza Hagir Chehreghani, Ola Engkvist, Alexander Schliep
Version undefined posted 07 June 2023
Posted
Jun 07, 2023
10.26434/chemrxiv-2023-3927m
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Mutexa: A Computational Ecosystem for Intelligent Protein Engineering

, Authors: Zhongyue Yang, Qianzhen Shao, Yaoyukun Jiang, Christopher Jurich, Xinchun Ran, Reecan Juarez, Bailu Yan, Sebastian Stull, Anvita Gollu, Ning Ding
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-2cvbs
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Niamh A Hartley, Suzi M Pugh, Zhen Xu, Daniel CY Leong, Adam Jaffe, Alexander C Forse
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-ls7mc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Jun-Bin Tang, Jun-Qian Bian, Zhihan Zhang, Yong-Feng Cheng, Li Qin, Qiang-Shuai Gu, Peiyuan Yu, Xin-Yuan Liu
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-l3gsz
 
Category: Organic Chemistry
,
Working Paper
, Title:

On-resin Photochemical Decarboxylative Arylation of Peptides

, Authors: Sunit Pal, Joseph Openy, Adrian Krzyzanowski, Anaïs Noisier, Peter 't Hart
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-9kk2v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries

, Authors: Hyunwook Jung, Lena Sauerland, Sina Stocker, Karsten Reuter, Johannes T. Margraf
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2022-q3j0s-v3
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Arijit Ghosh, Tamanna Rana, Nilanjan Bhaduri, Amit B. Pawar
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-jw7bj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Abraham Molla Wagaye, Teketel Yohannes, Getachew Adam Workneh
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-ds28s
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Inês C. B Martins, Anders S. Larsen, Anders Ø. Madsen, Olivia Aalling Frederiksen, Kirsten M. Ø. Jensen, Henrik S. Jeppesen, Thomas Rades
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-g4190
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Aidan Slattery, Zhenghui Wen, Pauline Tenblad, Diego Pintossi, Jesus Sanjose-Orduna, Tim den Hartog, Timothy Noel
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-r0drq
 
Category: Nanoscience
,
Working Paper
, Title:

A single-molecule RNA electrical biosensor for COVID-19

, Authors: Keshani Pattiya Arachchillage, Subrata Chandra, Ajoke Williams, Srijith Rangan, Patrick Piscitelli, Lily Florence, Sonakshi Ghosal Gupta, Juan Artes Vivancos
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-77mrp
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Antoine Roblin, Nicolas Casaretto, Alexis Archambeau
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-cbrtc
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Miao Chen, Thomas Tugwell, Peng Liu, Guangbin Dong
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-0sscn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Key Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Koji Tsuda, Toru Matsui, Masato Sumita
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-5nktj
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Gianluca Ragassi, André Dourado, Hamilton Varela
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-k317r
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Chiral Microcavity based on Apparent Circular Dichroism

, Authors: 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
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-bqnl7
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Nickel-Catalyzed Selective Arylation of Cysteine-Containing Peptides

, Authors: Samir MESSAOUDI, Shen Linhua, Olivier Monasson, Elisa Peroni, Franck Le bideau
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-zbnfd
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Kevin Wyss, Karla Silva, Ksenia Bets, Wala Algozeeb, Carter Kittrell, Carolyn Teng, ChiHun Choi, Weiyin Chen, Jacob Beckham, Boris Yakobson, James Tour
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-xzrnb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-301gj
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Liuqun Gu
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-crk5s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Luis Gardon, Nina Becker, Lothar Gremer, Henrike Heise
Version undefined posted 08 June 2023
Posted
Jun 08, 2023
10.26434/chemrxiv-2023-z6dw6
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Qing Cao, Yalei Hu, Marleen Hußmann, Siegfried Eigler
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-l3xh8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Neocannabinoids Using Controlled Friedel-Crafts Reactions

, Authors: Alexandra Millimaci, Richard Trilles, James McNeely, Lauren Brown, Aaron Beeler, John Porco
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-7wtzg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Formation and Characterisation of Polymetallic Rings in vacuo

, Authors: Niklas Geue, Grigore Timco, George Whitehead, Eric McInnes, Neil Burton, Richard Winpenny, Perdita Barran
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2022-h0r79-v2
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Rui Li, Aleksei Makogon, Tatiana Galochkina, Jean-François Lemineur, Frédéric Kanoufi, Viacheslav Shkirskiy
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-sgvt0-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Rizwan Nabi, Jakob Staab, Andrea Mattioni, Jon Kragskow, Daniel Reta, Jonathan Skelton, Nicholas Chilton
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-6q06z-v2
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Julien Florent Maillard, Julien Demeaux, Charlotte Mase, Antonin Gajan, Cécile Tessier, Patrick Bernard, Carlos Afonso, Pierre Giusti
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-qc8sp
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Jin Zhu, Hai Chang, Yiming Wang
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-fnj9h
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Sumitra Singh, Qian-Rui Huang, Jake A Tan, Jer-Lai Kuo, G Naresh Patwari
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-7p62f
 
Category: Materials Science
,
Working Paper
, Title:

Influence of carbon fiber topographical roughness in epoxy based composite interfaces

, Authors: Filip Vuković, Tiffany R. Walsh
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-7qf49
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Xiongjie Xiao, Qianqian Wang, Xu Zhang, Bin Jiang, Maili Liu
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-t7s9b
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Masatoshi Maeki, Niko Kimura, Yuto Okada, Kazuki Shimizu, Kana Shibata, Yusuke Miyazaki, Akihiko Ishida, Kento Yonezawa, Nobutaka Shimizu, Wataru Shinoda, Manabu Tokeshi
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-6ldv7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Evangelos Machairas, George Laros, George Lambrinidis, Maria Halabalaki, Christos Liolios, Antonios Kolocouris
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-zpk29-v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Joseph Manning, Lev Sarkisov
Version undefined posted 09 June 2023
Posted
Jun 09, 2023
10.26434/chemrxiv-2023-l6kt4
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Emily Grace Ripka, Christina Deschene, John Franck, Mathew Maye
Version undefined posted 12 June 2023
Posted
Jun 12, 2023
10.26434/chemrxiv-2022-4gj9l-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Mason J Handford, Yuexin Li, Terry Riscoe, Katherine Liebman, Michael K Riscoe
Version undefined posted 12 June 2023
Posted
Jun 12, 2023
10.26434/chemrxiv-2023-lnkrm
 
Category: Organic Chemistry
,
Working Paper
, Title:

meta-Selective Radical Acylation of Electron-rich Arenes

, Authors: Yamato Goto, Masaki Sano, Yuto Sumida, Hirohisa Ohmiya
Version undefined posted 12 June 2023
Posted
Jun 12, 2023
10.26434/chemrxiv-2023-1p1kv-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Xingzhi Wang, Chang Yan, Justin Ondry, Peter Ercius, Paul Alivisatos
Version undefined posted 12 June 2023
Posted
Jun 12, 2023
10.26434/chemrxiv-2023-p1pc4-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Porous Crystalline Nitrone-Linked Covalent Organic Framework

, Authors: Daria Kurandina, Banruo Huang, Wentao Xu, Nikita Hanikel, Andrea Darù, Gautam D. Stroscio, Kaiyu Wang, Laura Gagliardi, F. Dean Toste, Omar M. Yaghi
Version undefined posted 12 June 2023
Posted
Jun 12, 2023
10.26434/chemrxiv-2023-4bq69-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Monisha Patel, Ankita Jaiswal, Raj Dave, Neeraja Revi, Aravind Kumar Rengan, Sandeep Verma, Nidhi Gour
Version undefined posted 12 June 2023
Posted
Jun 12, 2023
10.26434/chemrxiv-2023-s0lcc-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Henrik Kristoffersen, Jack K. Pedersen, Jan Rossmeisl
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-w9rr0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Crystal Structure Prediction of Energetic Materials

, Authors: Joseph E. Arnold, Graeme M. Day
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-h0qrq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Sathya Perera, Lichang Wang
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-bw143
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Junpeng Zhuang, Lichang Wang
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-htrtn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Wonho Zhung, Hyeongwoo Kim, Woo Youn Kim
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-jsjwx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Highly Flexible Dielectric Films from Solution Processable Covalent Organic Frameworks

, Authors: Milinda Senarathna, He Li, Sachini Perera, Jose Torres-Correas, Shashini Diwakara, Samuel Boardman, Yi Liu, Ronald Smaldone
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-jz0pp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Shenjie Zhang, Haoqing Wu, Cynthia Day, Ulrich Bierbach
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-rjwn8
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Shuang Wu, Erica Kim, Ran Zhao
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-h4qz5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Haoyang Xu, Boyuan Zhang, Yuanda Tao, Weijia Xu, Bo Hu, Feng Yan, Jin Wen
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-7r8cb
 
Category: Physical Chemistry
,
Review
, Title:

P-Band Intermediate States Mediate Electron Transfer at Confined Nanoscale

, Authors: Kun Zhang, Ming-Yuan He
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-kfqdc
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Parkhi Mathur, Pradeep Sherigar, Kishore Ginjupalli, Tarun Mateti
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-94dsh
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Rodrigo Caceres Gonzalez, Marta Hatzell
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-j902p
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Xutao Gao, Edmund Chun Ming Tse
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-x5xln
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Takeshi Inada, Shoji Iguchi, Makoto Moriya, Junya Ohyama, Yuta Nabae, Shimpei Naniwa, Tsunehiro Tanaka, Kentaro Teramura
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-0crqz
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Kelsey Hatzell, Yanjie Zheng
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-3qrhl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Pavel Khramtsov, Artem Minin, Zarina Galaeva, Elena Mukhlynina, Maria Kropaneva, Mikhail Rayev
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-10q7x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Hiroshi Nakano, Shinnosuke Hattori, Hajime Kobayashi, Takumi Araki, Masakazu Ukita, Toshio Nishi, Yoshihiro Kudo
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-r4rxp-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Jean-Marc Nuzillard
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-srzq4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Václav Mik, Tomáš Poslíšil, Federica Brunoni, Jiří Grúz, Vladimíra Nožková, Claus Wasternack, Otto Miersch, Miroslav Strnad, Kristýna Floková, Ondřej Novák, Jitka Široká
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-qlzj4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Matt Brown, Jonathan Skelton, Paul Popelier
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-qc1h4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Orange Carotenoid Protein controls the excited state dynamics of Canthaxanthin

, Authors: Amanda Arcidiacono, Davide Accomasso, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-bd7r6
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Prospects of Single-Cell NMR Spectroscopy with Quantum Sensors

, Authors: Nick Ruben Neuling, Robin Derek Allert, Dominik Benjamin Bucher
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-k7jl7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Kai S. Stroh, Paulo C. T. Souza, Luca Monticelli, H. Jelger Risselada
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-r97bm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enzyme Library-enabled Chemoenzymatic Tropolone Synthesis

, Authors: Jonathan Perkins, Alexandra Golliher, José Hernández-Meléndez, Anthony Saucedo, Tyler Doyon, Alison Narayan
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-lvngd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning-Guided Discovery of Polymer Membranes for CO2 Separation

, Authors: Yasemin Basdogan, Dylan R. Pollard, Tejus Shastry, Matthew R. Carbone, Sanat K. Kumar, Zhen-Gang Wang
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-5h4s7
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Jared Stanley, Xinran Wang, Jenny Yang
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-k154v
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: David Danaci, Elena Pulidori, Luca Bernazzani, Camille Petit, Marco Taddei
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-zx95t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-zwj94
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Laboratory Evolution of Metalloid Reductase Substrate Specificity and Product Size

, Authors: Alexander Hendricks, Rachel Cohen, Gavin McEwen, Tony Tien, Bradley Guilliams, Audrey Alspach, Christopher Snow, Christopher Ackerson
Version undefined posted 13 June 2023
Posted
Jun 13, 2023
10.26434/chemrxiv-2023-w2swm
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Shyam Sathyamoorthi, Harshit Joshi, Debobrata Paul
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-pj66w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Jillian Dominique Roxas, Maria Angela San Juan, Rafael Espiritu
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-wm7js
 
Category: Energy
,
Working Paper
, Title:

Nanosecond MD of battery cathode materials with electron density description

, Authors: Paolo Vincenzo Freiesleben de Blasio, Peter Bjørn Jørgensen, Juan Maria Garcia Lastra, Arghya Bhowmik
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-ldtj8
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Paul Lafourcade, Jean-Bernard Maillet, Jérôme Roche, Michael Sakano, Brenden Hamilton, Alejandro Strachan
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-z4cwr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Karina Chan, Preethi Soundarya Sathyamurthi, Markus Queisser, Michael Mullin, Harry Shrives, Diane Coe, Glenn Burley
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-97zdb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ching Ching Lam, Jonathan M. Goodman
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-vhlgg-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-v6nc4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

, Authors: Tianfan Jin, Qiyuan Zhao, Andrew B Schofield, Brett Matthew Savoie
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-l6lzp
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Arif Hassan Dar, Anas Ahmad, Ajay Kumar, Vijayendran Gowri, Chandrashekhar Jori, Shaifali Sartaliya, Neethu K M, Rehan Khan, Govindasamy Jayamurugan
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-d5w1t
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Martyna Sokołowska, Jagoda Nowak-Grzebyta, Ewa Stachowska, Piotr Miądlicki, Magdalena Zdanowicz, Beata Michalkiewicz, Miroslawa El Fray
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-k7xf5-v5
 
Category: Organic Chemistry
,
Working Paper
, Title:

The lucigenin assay: measuring anion transport in lipid vesicles

, Authors: Matúš Chvojka, Anurag Singh, Alessio Cataldo, Aaron Torres Huerta, Marcin Konopka, Vladimír Šindelář, Hennie Valkenier
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-r5swm
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Abdulrahman Alfaraidi, Bryan Kudisch, Nina Ni, Jayden Thomas, Thomas George, Khashayar Rajabimoghadam, Haihui Joy Jiang, Daniel Nocera, Michael Aziz, Richard Liu
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-g3rlm
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Brett Akana-Schneider, Daniel Weix
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-vh0td-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Osmotic Energy Conversion in Deep-Sea Hydrothermal Vents

, Authors: 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
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-v9nc6
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Changpeng Chen, Wenqing Guo, Deyong Qiao, Shaolin Zhu
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-c68fc
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Gabriel Durin, Jean-Claude Berthet, Pierre Thuéry, Emmanuel Nicolas, Thibault Cantat
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-sm9h2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Denis Tikhonov, Yury Vishnevskiy
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-xrdps-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Odd and Even Numbered Ferric Wheels

, Authors: Euan Brechin, Daniel Cutler, Angelos Canaj, Mukesh Singh, Gary Nichol, David Gracia, Hiroyuki Nojiri, Marco Evangelisti, Juergen Schnack
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-dqb5m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Prashant Kumar, Manuel Pérez-Escribano, Davita M. E. van Raamsdonk, Daniel Escudero
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-cwxxn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Mickael Avanthay, Oliver Goodrich, Michael George, Alastair Lennox
Version undefined posted 14 June 2023
Posted
Jun 14, 2023
10.26434/chemrxiv-2023-w3l2v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Edward Sisco, Danielle F. Nestadt, Madeline B. Bloom, Kristin E. Schneider, Rae A. Elkasabany, Saba Rouhani, Susan G. Sherman
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-znb8j-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Mo Chen, Austin Ventura, Soumik Das, Paul Zimmerman, John Montgomery
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-n0zz0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Bojana Ranković, Ryan-Rhys Griffiths, Henry B. Moss, Philippe Schwaller
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2022-nll2j-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Matthew F. D. Hurley, Robert M. Raddi, Jason G. Pattis, Vincent Voelz
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-rkm7t
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Samuel Newman-Stonebraker, T. Judah Raab, Hootan Roshandel, Abigail Doyle
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-mt7tz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polarizable Embedding without Artificial Boundary Polarization

, Authors: Sonata Kvedaravičiūtė, David Carrasco-Busturia, Klaus B. Møller, Jógvan Magnus Haugaard Olsen
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-fc0gk-v2
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Javier Bonet-Aletá, Aidan Pezacki, Miku Oi, José Luis Hueso, Jesús Santamaría, Christopher J. Chang
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-0hzxw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ty Balduf, James Blakemore, Marco Caricato
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-t3zs0-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Matti Javanainen, Peter Heftberger, Jesper Madsen, Markus Miettinen, Georg Pabst, Samuli Ollila
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-kz2lk
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Riccardo Mobili, Sonia La Cognata, Marcello Monteleone, Mariagiulia Longo, Alessio Fuoco, Stefano A. Serapian, Barbara Vigani, Chiara Milanese, Donatella Armentano, Johannes Jansen, VALERIA AMENDOLA
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-8rc1j
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 15 June 2023
Posted
Jun 15, 2023
10.26434/chemrxiv-2023-xp3qq-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Dae-Hyup Sohn
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-w2hfz-v5
 
Category: Catalysis
,
Working Paper
, Title:

Direct valorization of biomass waste to gamma-valerolactone

, Authors: Sakhitha Koranchalil, Martin Nielsen
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-kl7x8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Aharon Gomez, Matthias Tinzl, Gabriele Stoffel, Hendrik Westedt, Helmut Grubmüller, Tobias J. Erb, Esteban Vöhringer-Martinez, Sven Stripp
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2022-00rfw-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Emanuele Moioli, Patrick Senn, Simon Oestrup, Christoph Hütter
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-0b2kz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Heidi Klem, Juan V. Alegre-Requena, Robert S. Paton
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-knm8s
 
Category: Polymer Science
,
Working Paper
, Title:

Green and Sustainable Solvents for Solid-Phase Peptoid Synthesis

, Authors: Abigail Clapperton, Katya Naomi Marín Vera, Jon Babi, Helen Tran
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-sqdkg
 
Category: Materials Science
,
Working Paper
, Title:

M5X4 - A Family of MXenes

, Authors: Marley Downes, Christopher Shuck, Robert Lord, Mark Anayee, Mikhail Shekhirev, Ruocun Wang, Tetiana Hryhorchuk, Martin Dahlqvist, Johanna Rosen, Yury Gogotsi
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-v6m0k
 
Category: Organic Chemistry
,
Working Paper
, Title:

The semisynthesis of nucleolar human selenoprotein H

, Authors: Norman Metanis, Rebecca Notis Dardashti
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-rczrv
 
Category: Materials Chemistry
,
Review
, Title:

A Review on Photocatalytic CO2 Reduction using Nanomaterial

, Authors: Rezoanul Islam, Md Akteruzzaman, MD MOTIUR R. Mazumder
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-lwkdd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sequence – Dynamics – Function Relationships in Protein Tyrosine Phosphatases

, Authors: Rory Crean, Marina Corbella, Ana Rita Calixto, Alvan Hengge, Shina Caroline Lynn Kamerlin
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-c5q7f
 
Category: Organic Chemistry
,
Review
, Title:

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

, Authors: Uroš Todorović, R. Martin Romero, Lucile Anthore-Dalion
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-hbrd6-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Logan Maltz, Francois Gabbai
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-t60dq
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Zhuotao Leng, Edgar Acosta
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-drq7n
 
Category: Energy
,
Review
, Title:

The Fluorine Toolbox: from Molecular Design to Advanced Batteries

, Authors: Yiqing Wang, Zhenzhen Wu, Faezeh Azad, Yutong Zhu, Lianzhou Wang, Craig Hawker, Andrew Whittaker, Maria Forsyth, CHENG ZHANG
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-zj9ld
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Inhak Song, Yong Wang, Janos Szanyi, Konstantin Khivantsev
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-bsfkb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Thermal decomposition of 1-ethyl-3-methylimidazolium acetate

, Authors: Dzmitry Zaitsau, Maxim Papusha, Wassja Kopp, Kai Leonhard
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-68b5p
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Qi Li, Kehuan Wu, Kaiwen Kang, Dan Liu, Chiyue Zhang, Xinyu Wang
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-s4t34
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-hng1x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Recommending Multiple Reaction Conditions Using Two-Stage Deep Neural Networks

, Authors: Lung-Yi Chen, Yi-Pei Li
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-6rbfj
 
Category: Materials Science
,
Working Paper
, Title:

Hybrid Vesicles Enable Mechano-Responsive Hydrogel Degradation

, Authors: Sung-Won Hwang, Chung-Man Lim, Cong Truc Huynh, Hossein Moghimianavval, Nicholas A. Kotov, Eben Alsberg, Allen P. Liu
Version undefined posted 16 June 2023
Posted
Jun 16, 2023
10.26434/chemrxiv-2023-md5bq
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-fz0lz
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Jianhui Huang, Guotao Lin, Yuting Yan, Omer Yasin, Yuhan Lu, Shihao Huang
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-1524p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ching Ching Lam, Jonathan M. Goodman
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-74p0j
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Susumu Fujii, Yuta Shimizu, Junji Hyodo, Akihide Kuwabara, Yoshihiro Yamazaki
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-6dcr9-v3
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Arash Khajeh, Daniel Schweigert, Steven Torrisi, Linda Hung, Brian Storey, Ha-Kyung Kwon
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2022-3mnm2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: John Herbert, Ying Zhu, Bushra Alam, Avik Ojha
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-3vcmx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Pijush Karak, Torsha Moitra, Ambar Banerjee, Kenneth Ruud, Swapan Chakrabarti
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-z34m0-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-b0ss5
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-tbvsv
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Brenden W. Hamilton, Edward Kober, Timothy C Germann
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-3vj07
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Anil Kumar, Khyati Shukla, Salman Ahsan, Amit Paul, Nitin T. Patil
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-pkb1n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Yuchong Yang, Tanya Ronson, Dingyu Hou, Jieyu Zheng, Ilma Jahović, Kai Luo, Jonathan Nitschke
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-st339
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Joseph Manning, Gaël Donval, Mat Tolladay, Tom Underwood, Stephen Parker, Tina Düren
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-jjpmb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Variational Active Space Selection with MC-PDFT

, Authors: Daniel S. King, Donald G. Truhlar, Laura Gagliardi
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-9b3g4
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Marcus Djokic, Jose Mendoza-Cortes
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-llt95
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Dominic Campeau, Alice Pommainville, Mila Gorodnichy, Fabien Gagosz
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-r3sxg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Morphological plasticity of LiCl clusters interacting with Grignard reagent in tetrahydrofuran

, Authors: Marinella de Giovanetti, Sondre Hilmar Hopen Eliasson, Abril Carolina Castro, Odile Eisenstein, Michele Cascella
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-s509z-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 19 June 2023
Posted
Jun 19, 2023
10.26434/chemrxiv-2023-hvq1k
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Jens Nowag, Matthias Brauser, Raffael Wende, Peter Schreiner, Christina M. Thiele
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-8sgz7
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Dao Xuan-Quy, Le Ngoc-Bich, Vo The-Duy, Ngo Bac-Bien, Phan Xuan-Dung
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-kxxpd
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Synthesis and Toxicity Evaluation of Tire Rubber-Derived Quinones

, Authors: 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
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-pmxvc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Qing Guo, Maxime Pouvreau, Kevin Rosso, Aurora Clark
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-zhf3g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

, Authors: Tzu Yu Wang, Simon Neville, Michael Schuurman
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-53k0m
 
Category: Catalysis
,
Working Paper
, Title:

Atomically ordered PdCu electrocatalysts for selective and stable electrochemical nitrate reduction

, Authors: Jeonghoon Lim, David Cullen, Eli Stavitski, Seung Woo Lee, Marta Hatzell
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-2m2l5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Confined micro-environment of micelles regulates their interaction with anions

, Authors: Pan Sun, Mrinal K. Bera, Wei Bu, Binhua Lin, Mark Schlossman
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-t3c09
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Rahul Jayan, Md Mahbubul Islam
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-f23m6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Peptide Synthesis Using Unprotected Amino Acids

, Authors: Tao Liu, Zejun Peng, Junfeng Zhao
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-5776w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Ahanjit Bhattacharya, Lalita Tanwar, Alessandro Fracassi, Roberto Brea, Marta Salvador-Castell, Satyam Khanal, Sunil Sinha, Neal Devaraj
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-g27jf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Encapsulation in Charged Droplets Generates Distorted Host-Guest Complexes

, Authors: Daniel Stares, Agnieszka Szumna, Christoph Schalley
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-zn3sb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation

, Authors: Qianzhen Shao, Yaoyukun Jiang, Zhongyue Yang
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2022-2951t-v2
 
Category: Energy
,
Working Paper
, Title:

Shedding Light on the Stakeholders' Perspectives for Carbon Capture

, Authors: 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
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-sn90q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Daniel Back, Timothy J. O'Donnell, Kyle Axt, Joshua Gurr, Juan Vanegas, Philip Williams, Benjamin Philmus
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-jfg49-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Jesús Lucia-Tamudo, Manuel Alcamí, Sergio Díaz-Tendero, Juan José Nogueira
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-csvcp
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Bridging the Gap Between Primitive and Modern Phase Separation

, Authors: Selene M.C. Cannelli, Ritvik Gupta, Tan Nguyen, Arunava Poddar, Srishti Sharma, Prachiti V. Vithole, Tony Z. Jia
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-fv8dp
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Stefan Diesing, Le Zhang, Eli Zysman-Colman, Ifor Samuel
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-c0hgg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Raphael Kircher, Jingyan Xu, Danila Barskiy
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-pc33q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Berwyck Poad, Lachlan Jekimovs, Reuben Young, Puttandon Wongsomboon, David Marshall, Felicia Hansen, Therese Fulloon, Michael Pfrunder, Tyren Dodgen, Mark Ritchie, Stephen Wong, Stephen Blanksby
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-20nmh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prediction of antibacterial interaction between essential oils via graph embedding approach

, Authors: Hiroaki Yabuuchi, Kazuhito Hayashi, Akihiko Shigemoto, Makiko Fujiwara, Yuhei Nomura, Mayumi Nakashima, Takeshi Ogusu, Megumi Mori, Shin-ichi Tokumoto, Kazuyuki Miyai
Version undefined posted 20 June 2023
Posted
Jun 20, 2023
10.26434/chemrxiv-2023-6j4nx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-52p7p
 
Category: Materials Science
,
Working Paper
, Title:

Physicochemical investigations of nanoemulsified, curcumin-loaded, crosslinked κ-carrageenan hydrogels

, Authors: Punyashraya Mahapatra, Likhith K, Tarun Mateti, Uroolee Changmai, Praveengouda Patil, Anil Kumar N. V., Vishwanath Managuli, Pradeep Kumar, Goutam Thakur
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-359kh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, crystal structure, and magnetic properties of MgPr9Mo16O35 – structural comparison with the LiR9Mo16O35 (R = La, Ce, Pr, Nd)

, Authors: Patrick Gougeon, Philippe Gall
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-fspxm
 
Category: Energy
,
Working Paper
, Title:

High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research

, Authors: Yangang Liang, Heather Job, Ruozhu Feng, Fred Parks, Xin Zhang, Aaron Hollas, Mark Bowden, Vijayakumar Murugesan, Wei Wang
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-985h7
 
Category: Polymer Science
,
Working Paper
, Title:

Sequestration of small ions, weak acids and bases by polyelectrolyte complex studied by simulation and experiment

, Authors: Roman Staňo, Jéré van Lente, Saskia Lindhoud, Peter Košovan
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-6q159
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies

, Authors: Kevin Lefrancois-Gagnon, Robert Mawhinney
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-5796t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (+)-Discorhabdin V

, Authors: Brandon Derstine, Alina Cook, James Collings, Joseph Gair, Josep Saurí, Eugene Kwan, Noah Burns
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-tdhwj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adaptive restraints to accelerate geometry optimizations of large biomolecular systems

, Authors: Mark A. Hix, Alice R. Walker
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-kcrnm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Open Circuit Potential Decay Transients Quantify Non-Equilibrium Local pH During Electrocatalysis

, Authors: Yogesh Surendranath, Ethan Richard Sauvé, Bryan Yuk-Wah Tang, Neil Kanth Razdan, Wei Lun Toh, Sophia Weng
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-f7ms7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced dearomatization of (hetero)arenes catalyzed by polysulfide anions

, Authors: Eugene Yew Kun Tan, Amirah S. Mat Lani, Wayne Sow, Yuliang Liu, Haoyu Li, Shunsuke Chiba
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-kccqn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Intrinsic Bond Strength Index as a halogen bond interaction energy predictor

, Authors: Ona Šivickytė, Paulo J. Costa
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2022-c6npj-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating scalable supervised learning for synthesize-on-demand chemical libraries

, Authors: Moayad Alnammi, Shengchao Liu, Spencer S Ericksen, Gene E Ananiev, Andrew F Voter, Song Guo, James L Keck, F Michael Hoffmann, Scott A Wildman, Anthony Gitter
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2021-fg8z9-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture

, Authors: Conor Cleeton, Felipe Lopes de Oliveira, Rodrigo Neumann, Amir Farmahini, Binquan Luan, Mathias Steiner, Lev Sarkisov
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-392pg-v2
 
Category: Catalysis
,
Working Paper
, Title:

Unravelling the Super-Reductive State of Iridium Photoredox Catalysts

, Authors: Julio Lloret-Fillol, David Pascual, Sergio Fernandez, Suyun Sun, Geyla C. Dubed Bandomo, Vlad Martin-Diaconescu, Mattia Vettori, Jingjing Meng, Noufal Kandoth, Jordi Benet-Buchholz, Fabio Juliá, Julia Pérez-Prieto
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-n0sp5
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Validation of In-field Calibration for Low-Cost Sensors Measuring Ambient Particulate Matter in Kolkata, India

, Authors: Siddharth Nobell, Arnab Majumdar, Shovon Mukherjee, Sukumar Chakraborty, Sanjoy Chatterjee, Soumitra Bose, Anindita Dutta, Sandhya Sethuraman, Daniel Westervelt, Shairik Sengupta, Rakhi Basu, V. Faye McNeill
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-8lhrq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-Throughput Automated Exploration of Phase Growth Behaviors in Quasi-2D Formamidinium Metal Halide Perovskites

, Authors: Jonghee Yang, Benjamin J. Lawrie, Sergei V. Kalinin, Mahshid Ahmadi
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-zcvl0-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Melt and Solution Processability of PBS-DLS Copolymers Modified with PEG using 3D Printing and Electrospinning

, Authors: Moein Zarei, Marek J. Żwir, Ewa Wiśniewska, Beata Michalkiewicz, Miroslawa El Fray
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2022-6m6sm-v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spectral tuning and excitation-energy transfer by unique carotenoids in diatom light-harvesting antenna

, Authors: Kazuhiro J. Fujimoto, Takuya Seki, Takumi Minoda, Takeshi Yanai
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-52xjr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Plasma radicals as kinetics-controlling species during plasma-assisted catalytic NH3 formation: support from microkinetic modeling

, Authors: Tsung-Wei Liu, Fnu Gorky, Maria Carreon, Diego Gomez-Gualdron
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-rhvw4
 
Category: Catalysis
,
Working Paper
, Title:

Mechanism of Cu-catalyzed iododeboronation: A description of ligand-enabled transmetalation, disproportionation, and turnover in Cu-mediated oxidative coupling reactions

, Authors: Matthew Andrews, Ambre Carpentier, Alexandra Slawin, David Cordes, Stuart Macgregor, Allan Watson
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-kl7tr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring the Role of Solvent Polarity in Mechanochemical Knoevenagel Condensation: In-situ Tracking and Isolation of Reaction Intermediates

, Authors: Kerstin Scheurell, Ines Martins, Claire Murray, Franziska Emmerling
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-34k6l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Exploring Propane/Propylene Separation through Molecular Dynamics Simulations of Flexible Metal-Organic Framework Models

, Authors: Mikhail Suyetin
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-cpr0c-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

FASTDock: A Pipeline for Allosteric Drug Discovery

, Authors: Furyal Ahmed, Charles Brooks
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-7c43h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photochemical CO2 Capture and Release in Water Enabled By Photoacid Under Visible Light

, Authors: Hyowon Seo, T. Alan Hatton
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-pd83k
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Lethal weapon IL: a nano-copper/tetraalkylphosphonium ionic liq-uid composite material with potent antibacterial activity

, Authors: Abhinandan Banerjee, Bukola R. Aremu, Sima Dehghandokht, Rayan Salama, Hao Zhou, Sharon Lackie, Moutasem Seifi, Pierre Kennepohl, John Trant
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-0616f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic structures of nickel(II)-bis(indanyloxazoline)-dihalide catalysts: Understanding ligand field contributions that promote C(sp2)–C(sp3) cross-coupling

, Authors: Brendon McNicholas, Z. Jaron Tong, Daniel Bím, Raymond Turro, Nathanael Kazmierczak, Jakub Chalupský, Sarah Reisman, Ryan Hadt
Version undefined posted 21 June 2023
Posted
Jun 21, 2023
10.26434/chemrxiv-2023-bkh36
 
Category: Polymer Science
,
Working Paper
, Title:

Precise construction of weather-sensitive poly(ester-alt-thioesters) from phthalic thioanhydride and oxetane

, Authors: Christoph Fornacon-Wood, Merlin Stühler, Cesare Gallizioli, Bhargav Manjunatha, Volker Wachtendorf, Bernhard Schartel, Alex Plajer
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-bh2r5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal–Organic Frameworks

, Authors: Rui Wang, Brandon Bukowski, Jiaxin Duan, Kun Zhang, Randall Snurr, Joseph Hupp
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-n2qsg
 
Category: Catalysis
,
Working Paper
, Title:

Ring-opening terpolymerisation of phthalic thioanhydride with carbon dioxide and epoxides

, Authors: Merlin Stühler, Cesare Gallizioli, Alex Plajer
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-s2fqd
 
Category: Materials Science
,
Working Paper
, Title:

Light-Induced Fabrication of Nanoporous Conductive PEDOT-PCL Scaffold: A Versatile Approach Combining Step-Growth and Chain-Growth Polymerizations

, Authors: Tugberk Tabak, Kerem Kaya, Recep İsci, Turan Ozturk, Baris Kiskan, Yusuf Yagci
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-vcvq2
 
Category: Nanoscience
,
Working Paper
, Title:

Spatiotemporally Controlled Emergence of Nanoparticle Microvortices under Electric Field

, Authors: QI PAN, Xijian Lin, Shiyuan Wei, Jinghong Su, Hansen Zhao, Xiaojie Duan, Guoqing Hu, Yan He
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-2c5j3
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic approach to the chemoselective acylation of sesquiterpene lactones from chicory: a pathway to novel ester derivatives

, Authors: Juan RODRIGUEZ MOSHEIM, Francesca Ruggieri, Catherine Humeau, Philippe Hance, Nicolas Willand, Jean-Louis Hilbert, Egon Heuson, Rénato Froidevaux
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-3c05k-v2
 
Category: Catalysis
,
Working Paper
, Title:

Formation of carbon-induced nitrogen-centered radicals on titanium dioxide under illumination

, Authors: Po-Wei Huang, Nianhan Tian, Tijana Rajh, Yu-Hsuan Liu, Giada Innocenti, Carsten Sievers, Andrew Medford, Marta Hatzell
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-00c51
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comparing the sensitivity of a low- and a high-resolution mass spectrometry approach for xenobiotic trace analysis: An exposome-type case study

, Authors: Mira Flasch, Gunda Koellensperger, Benedikt Warth
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2022-x4kk7-v2
 
Category: Catalysis
,
Review
, Title:

An Introductory Review on Advanced Multifunctional Materials

, Authors: Hani Nasser Abdelhamid
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-w78g3-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Union of Distinct Azolium Salts Toward Stereoselective Synthesis of Tertiary Amine Cage Frameworks

, Authors: Koushik Patra, Samiran Deb, Sana Mulani, Sumitava Mallik, Mahiuddin Baidya
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-pxfjg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A spectIR-fluidic reactor for monitoring fast chemical reaction kinetics with on-chip attenuated total reflection Fourier transform infrared spectroscopy

, Authors: Nan Jia, Leon de Oliveira, André Bégin-Drolet, Jesse Greener
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-jd51z
 
Category: Chemical Education
,
Working Paper
, Title:

Developing a curated chatbot as an exploratory communication tool for chemistry learning

, Authors: Annabelle Lolinco, Thomas Holme
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-p9css
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Calcium-Stabilised Transition Metal Bis(Formyl) Complexes: Structure and Bonding

, Authors: Joseph Parr, Andrew White, Mark Crimmin
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-jg0pd
 
Category: Polymer Science
,
Working Paper
, Title:

A Quantitative Structure - Permittivity Relationship Study of a Series of Polymers

, Authors: Yevhenii Zhuravskyi, Kweeni Iduoku, Meade Erickson, Anas Karuth, Durbek Usmanov, Gerardo Casanola-Martin, Maqsud Sayfiyev, Dilshod Ziyaev, Zulayho Smanova, Bakhtiyor Rasulev
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-rn7s5
 
Category: Physical Chemistry
,
Working Paper
, Title:

DESIGN OF AN APTAMER BY SHAPE COMPLEMENTARITY MAXIMIZATION FOR INSULIN BINDING

, Authors: Artem E. Kniga
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-k43f1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Finite-size Effects on the Calculation of X-ray Scattering from Molecular Dynamics Simulations

, Authors: Asmus Ougaard Dohn, Verena Isabell Markmann, Amke Nimmrich, Kristoffer Haldrup, Klaus Braagaard Møller, Martin Meedom Nielsen
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-69m82-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Halogen Bond Donor Site-Introduced Functional Monomers via Wittig Reaction of Perfluorohalogenated Benzaldehydes: Toward Digitalization as Reliable Strategy in Small Molecule Synthesis

, Authors: Tatsuaki HORI, Shuya KAKINUMA, Naoya OHTSUKA, Takeshi FUJINAMI, Toshiyasu SUZUKI, Norie MOMIYAMA
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-lcf1g-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Per- and polyfluoroalkyl substances (PFAS) in PubChem: 7 million and growing

, Authors: Emma Schymanski, Jian Zhang, Paul Thiessen, Parviel Chirsir, Todor Kondic, Evan Bolton
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-j823z
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Base-pairing of uracil and 2,6-diaminopurine: from cocrystals to photoreactivity

, Authors: Tomislav Stolar, Ben K. D. Pearce, Martin Etter, Khai-Nghi Truong, Andraž Krajnc, Gregor Mali, Barbara Rossi, Krešimir Molčanov, Ivor Lončarić, Ernest Meštrović, Krunoslav Užarević, Luca Grisanti
Version undefined posted 22 June 2023
Posted
Jun 22, 2023
10.26434/chemrxiv-2023-9slr1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automated Analysis of Nano-Impact Single-Entity Electrochemistry Signals using Unsupervised Machine Learning and Template Matching

, Authors: Ziwen Zhao, Arunava Naha, Sagar Ganguli, Alina Sekretareva
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-mwkp3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dihydrolevoglucosenone (Cyrene) as a bio-based green alternative to organic solvents for the preparation of supramolecular gels consisting of self-assembling dipeptide derivatives

, Authors: Shintaro Sugiura, Yuki Shintani, Sayuri L. Higashi, Aya Shibata, Masato Ikeda
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-gq0nj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Time-resolved Mn2+–NO and NO–NO distance measurements reveal that catalytic asymmetry regulates alternating access in an ABC transporter

, Authors: Michael Rudolph, Robert Tampé, Benesh Joseph
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-643mn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent

, Authors: Ioan-Bogdan Magdău, Daniel J Arismendi-Arrieta, Holly E Smith, Clare P Grey, Kersti Hermansson, Gábor Csányi
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2022-l4tb9-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Base Stacking and Sugar Orientations Contribute to Chiral Recognition of Single-Walled Carbon Nanotubes by Short ssDNAs

, Authors: Sayantani Chakraborty, Lela Vukovic, Enrique Ebarguen, Kevin Chacon, Milena Petkovic
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-wj6xg-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of a High Throughput Approach for Large Scale Retention Measurement in Liquid Chromatography

, Authors: Trevor Kempen, Tina Dahlseid, Thomas Lauer, Alexandru Florea, Isabella Aase, Nathan Cole-Dai, Simerjit Kaur, Caroline Southworth, Kathleen Grube, Jos Bhandari, Maria Sylvester, Ryan Schimek, Bob Pirok, Sarah Rutan, Dwight Stoll
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-czt1p-v3
 
Category: Energy
,
Working Paper
, Title:

All-Organic Battery Based on Deep Eutectic Solvent and Redox-Active Polymers

, Authors: Matthias Uhl, . Sadeeda, Philipp Penert, Philipp A. Schuster, Benjamin W. Schick, Simon Muench, Attila Farkas, Ulrich S. Schubert, Birgit Esser, Alexander J. C. Kuehne, Timo Jacob
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-nnrc0-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Catalytic Reaction of Cytochrome c Oxidase Probed by In Situ Gas Titrations and FTIR Difference Spectroscopy

, Authors: Federico Baserga, Julian Storm, Ramona Schlesinger, Joachim Heberle, Sven Stripp
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2022-zdpsh-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The location and composition of Group 3: A follow-on examination

, Authors: Rene Vernon
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-r4gtj-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Timed Pulses in DNA strand displacement reactions

, Authors: Juliette Bucci, Patrick Irmisch, Erica Del Grosso, Ralf Seidel, Francesco Ricci
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-99815
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electron spin polarization in supramolecular polymers with complex pathways

, Authors: Kyeong-Im Hong, Abhinandan Kumar, Ana M. Garcia, Subrata Majumder, Amparo Carretero
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-j1qt8
 
Category: Catalysis
,
Working Paper
, Title:

Hybrid photothermal-photocatalyst sheets for solar-driven overall water splitting coupled to clean water production from seawater and waste streams

, Authors: Chanon Pornrungroj, Ariffin Mohamad-Annuar, Qian Wang, Motiar Rahaman, Subhajit Bhattacharjee, Virgil Andrei, Erwin reisner
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-4wtg8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface Directed Growth of a Stable Free Radical Polymer Layer

, Authors: Alessio Quadrelli, Alexander Robson, Alanazi Bashayr, Renad Almughathawi, Javad Naderi, Ali Ismael, Colin Lambert, Rob Short, Samuel Jarvis
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-vzz40
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Flavonoids as dual-target inhibitors against α-glucosidase and α-amylase: a systematic review of in vitro studies

, Authors: Thua-Phong Lam, Ngoc-Vi Nguyen Tran, Long-Hung Dinh Pham, Nghia Vo-Trong Lai, Bao-Tran Ngoc Dang, Ngoc-Lam Nguyen Truong, Song-Ky Nguyen-Vo, Thuy-Linh Hoang, Tan Thanh Mai, Thanh-Dao Tran
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-cdlf8-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modular Functionalization of Metal-Organic Frameworks for Nitrogen Recovery from Fresh Urine

, Authors: Lei Guo, Yi Zhang, Silvio Osella, Samuel M. Webb, Xue-jing Yang, William A. Goddard III, Michael R. Hoffmann
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-vrzl8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unlimiting Ionic Conduction: Manipulating Hydration Dynamics through Vibrational Strong Coupling of Water

, Authors: Tomohiro Fukushima, Soushi Yoshimitsu, Kei Murakoshi
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-b649f
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Electrochemical Proximity Assay (ECPA) for Antibody Detection Incorporating Flexible Spacers for Improved Performance

, Authors: Amanda S.N. Kurian, Mainul Islam Mazumder, Asanka Gurukandure, Christopher J. Easley
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-l87m8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronegativity equilibration based on symmetry

, Authors: weicheng zeng
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-kn9w8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Noncovalent modification of cycloparaphenylene by catenane formation using an active metal template strategy

, Authors: Hisayasu Ishibashi, Manuel Rondelli, Hiroki Shudo, Takehisa Maekawa, Hideto Ito, Kiichi Mizukami, Nobuo Kimizuka, Akiko Yagi, Kenichiro Itami
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-3rq4x
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Reactivity of Alkali Metal Hydrido-Magnesiate Complexes which Exhibit Group 1 Metal Counter-Cation Specific Stability

, Authors: Matthew Evans, Cameron Jones
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-2k1h7
 
Category: Catalysis
,
Working Paper
, Title:

Catalyst-free Depolymerization of Polycaprolactone to Silylated Monoesters and Iodide Derivatives Using Iodosilanes

, Authors: Jean-Claude BERTHET, Thibault CANTAT, Marie KOBYLARSKI, Xin LIU
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-7p64w
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Legacy and Emerging Plasticizers and Stabilizers in PVC Floorings: Impacts of an Industrial Transition and Recycling

, Authors: Helene Wiesinger, Christophe Bleuler, Verena Christen, Philippe Favreau, Stefanie Hellweg, Miriam Langer, Roxane Pasquettaz, Andreas Schönborn, Zhanyun Wang
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-09wpg-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

, Authors: Magnus Strandgaard, Julius Seumer, Bardi Benediktsson, Arghya Bhowmik, Tejs Vegge, Jan H. Jensen
Version undefined posted 23 June 2023
Posted
Jun 23, 2023
10.26434/chemrxiv-2023-t73mw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

First-in-class metallo-PROTAC as an effective degrader of select Pt-binding proteins

, Authors: Paul O'Dowd, Graeme Sullivan, Daniel Rodrigues, Tríona Ní Chonghaile, Darren Griffith
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-r5l4k
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Predicting the Reactivity of Acyclic Silylenes and Germylenes in Hydrogen Activation

, Authors: Michelle Kleinhaus, Viktoria H. Gessner
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-m7xnd
 
Category: Materials Science
,
Working Paper
, Title:

Evaluating Generalized Feature Importance via Performance Assessment of Machine Learning Models for Predicting Elastic Properties of Materials

, Authors: Suvo Banik, Karthik Balasubramanian, Sukriti Manna, Sybil Derrible, Subramanian Sankaranarayananan
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-07vcr-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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, Bernd Plietker, Steffen Stenger
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-10vvw-v3
 
Category: Catalysis
,
Working Paper
, Title:

Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate off-Target Effects

, Authors: Yazdan Maghsoud, Vindi M. Jayasinghe-Arachchige, Pratibha Kumari, G. Andrés Cisneros, Jin Liu
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-gj9t8-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cannabinoid-inspired inhibitors of Autotaxin

, Authors: Mathias Eymery, Kim-Anh Nguyen, Shibom Basu, Jens Hausmann, Viet-Khoa Tran-Nguyen, Hans Peter Seidel, Lola Gutierrez, Ahcène Boumendjel, Andrew McCarthy
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-1wtbg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ligand Control of Regioselectivity in Palladium-Catalyzed Heteroannulation Reactions of 1,3-Dienes

, Authors: Dasha Rodina, Jakub Vaith, Shauna Paradine
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-bztxr
 
Category: Energy
,
Working Paper
, Title:

Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study

, Authors: Somnath Chowdhury, Pranab Sarkar, Bikash Chandra Gupta
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-j0cfq-v2
 
Category: Energy
,
Working Paper
, Title:

Rational Design of Two-Dimensional Buckled-Hexagonal Nb2S2 Monolayer as an Efficient Anode Material for Ca-ion Batteries: A First-Principles Study

, Authors: Somnath Chowdhury, Prasenjit Sen, Bikash Chandra Gupta
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-c8dr5-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Second-harmonic generation provides insight into the screening response of the liquid water interface

, Authors: Kamal Ray, Aditya Limaye, Ka Chon Ng, Ankur Saha, Sucheol Shin, Biswajit Biswas, Marie-Pierre Gaigeot, Simone Pezzotti, Adam Willard, Heather Allen
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2021-qvhgs-v5
 
Category: Energy
,
Working Paper
, Title:

Structural and Chemical Evolution of Highly Fluorinated Li-rich Disordered Rocksalt Oxyfluorides as a Function of Temperature

, Authors: Neelam Sunariwal, Khagesh Kumar, Fulya Dogan, Indrani Roy, Jordi Cabana
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-3dqvx
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-Pot, Three-Component Synthesis of Sulfides Using a Sulfoxide Reagent as a Sulfur Dication Equivalent

, Authors: Fumito Saito, Simon Euteneuer
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-gh3l0
 
Category: Materials Science
,
Working Paper
, Title:

Multi-fidelity Bayesian Optimization of Covalent Organic Frameworks for Xenon/Krypton Separations

, Authors: Nickolas Gantzler, Aryan Deshwal, Janardhan Rao Doppa, Cory Simon
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-jfzrf-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Revealing the interdiffusion equilibrium of lithium cations across a solid--electrolyte interface by T1 NMR relaxation

, Authors: P. Philipp M. Schleker, Rüdiger-A. Eichel, Josef Granwehr
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-0cdr1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantifying the electronic dimension of global aromaticity in macrocycles

, Authors: David Bradley, Bethany Hillier, Martin Peeks
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-h4t12
 
Category: Materials Chemistry
,
Working Paper
, Title:

Origin of Broad Emission Induced by Rigid Aromatic Ditopic Cations in Low-Dimensional Metal Halide Perovskites

, Authors: Lorenzo Malavasi, Waldemar Kaiser, Filippo De Angelis, Edoardo Mosconi, Marta Morana, Rossella Chiara, Daniele Meggiolaro, Pietro Galinetto, Benedetta Albini
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-5s4nc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Coupling the Coupling: Dissecting the Role of Tau’s Microtubule-Binding Repeats in Modulating Amyloid-beta Aggregation and Toxicity Profiles in Alzheimer’s Disease

, Authors: Mingeun Kim, Yuxi Lin, Eunju Nam, Sungsu Lim, Yun Kyung Kim, Young-Ho Lee, Mi Hee Lim
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-n5fv2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Giving the green light to photochemical uncaging of large biomolecules in high vacuum

, Authors: Yong Hua, Marcel Strauss, Sergey Fisher, Martin F. X. Mauser, Pierre Manchet, Martina Smacchia, Philipp Geyer, Armin Shayeghi, Michael Pfeffer, Tim Henri Eggenweiler, Steven Daly, Jan Commandeur, Marcel Mayor, Markus Arndt, Tomáš Šolomek, Valentin Köhler
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-mgqg3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct in situ measurement of polymorphic transition temperatures in thermo-mechanochemical reactions

, Authors: Jasna Alić, Martin Etter, Mirta Rubčić, Zoran Štefanić, Marina Šekutor, Krunoslav Užarević, Tomislav Stolar
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-84qzw
 
Category: Nanoscience
,
Working Paper
, Title:

Nuclear Magnetic Resonance Chemical Shift as Probe for Single-Molecule Charge Transport

, Authors: Xiaohang Qiao, Amit Sil, Sara Sangtarash, Shaun Smith, Chuanli Wu, Craig Robertson, Richard Nichols, Simon Higgins, Hatef Sadeghi, Andrea Vezzoli
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-z642p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular and Practical 1,2-Aryl(alkenyl) Heteroatom Functionalization of Alkenes through Iron/Photoredox Dual Catalysis

, Authors: Weigang Zhang, Tao Liu, Hwee Ting Ang, Penghao Luo, Zhexuan Lei, Xiaohua Luo, Ming Joo Koh, Jie Wu
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-gr02g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sub-wavelength chemical imaging of a modified reaction due to vibrational strong coupling

, Authors: Zachary Brawley, Ju Eun Yim, Sindhana Pannir-Sivajothi, Yong Rui Poh, Joel Yuen-Zhou, Matthew Sheldon
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-gdmxl
 
Category: Polymer Science
,
Working Paper
, Title:

Potential Replacement of Toxic PVC Plasticizers with Urea, Its Derivatives, and Related Compounds

, Authors: Cristina Guillen Diaz, Jehlan White, Giovanni Sarnelli, Jiao Shen, Jialong Shen, Allison Folger, Jessica Pham, Sharaf Sharafim, Shanshan Li, Alan Tonelli
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-tx97v
 
Category: Organic Chemistry
,
Working Paper
, Title:

C(sp2)−H Cyclobutylation of hydroxyarenes enabled by silver-π-acid catalysis: diastereocontrolled synthesis of 1,3-difunctionalized cyclobutanes

, Authors: Lei Tang, Qi-Nan Huang, Feng Wu, Yuanjiu Xiao, Jin-Lan Zhou, Tong-Tong Xu, Wen-Biao Wu, Shuanglin Qu, Jian-Jun Feng
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-cpq82
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A coumarin-based array to discriminate between different types of amyloid fibrils

, Authors: Natalie Trinh, Kaustubh R. Bhuskute, Nikhil R. Varghese, Jessica A. Buchanan, Fiona M. McCutcheon, Robert L. Medcalf, Katrina A. Jolliffe, Margaret Sunde, Elizabeth J. New, Amandeep Kaur
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-sq6gz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Small molecule ligands of the BET-like bromodomain, SmBRD3, affect Schistosoma mansoni survival, oviposition, and development

, Authors: Matthias Schiedel, Darius McArdle, Gilda Padalino, Anthony Chan, Josephine Forde-Thomas, Michael McDonough, Helen Whiteland, Manfred Beckmann, Rosa Cookson, Karl Hoffmann, Stuart Conway
Version undefined posted 26 June 2023
Posted
Jun 26, 2023
10.26434/chemrxiv-2023-2m263
 
Category: Energy
,
Working Paper
, Title:

Scope 1, 2, and 3 net zero pathways for the chemical industry in Japan

, Authors: Daisuke Kanazawa, Andreas Wagner, Alexandre B. Kremer, Jane J. Leung, Shajeeshan Lingeswaran, Peter Goult, Sophie Herrmann, Naoko Ishii, Yasunori Kikuchi
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-k1j77
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Limits to Hole Mobility and Doping in Copper Iodide

, Authors: Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-lttnf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

, Authors: Tian Lu, Qinxue Chen
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-n79rz
 
Category: Chemical Education
,
Working Paper
, Title:

Art Driven by Visual Representations of Chemical Space

, Authors: Daniela Gaytán-Hernández, Ana L. Chávez-Hernández, Edgar López-López, Jazmín Miranda-Salas, Fernanda I. Saldívar-González, José L. Medina-Franco
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-3tbcl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Nitroarenes as Versatile Anaerobic Oxidants for Accessing Carbonyl and Imine Derivatives

, Authors: Joshua Mitchell, Waseem Hussain, Ajay Bansode, Ryan O'Connor, Dan Wise, Michael Choe, Marvin Parasram
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-mst1l
 
Category: Catalysis
,
Working Paper
, Title:

Coupling microkinetics with continuum transport models to understand electrochemical CO2 reduction in flow reactors

, Authors: Nitish Govindarajan, Tiras Lin, Thomas Roy, Christopher Hahn, Joel Varley
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-3sj3d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MoFlowGAN: Combining adversarial and likelihood learning for targeted molecular generation

, Authors: Nathan Mancheun Lui, Max D Li, Matthew Ford
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-kwwv3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantitative structure–reactivity relationships for synthesis planning: The benzhydrylium case

, Authors: Maike Vahl, Johannes V. Diedrich, Maike Mücke, Jonny Proppe
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-dx1qv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transmembrane Transport of Phosphate by a Strapped Calix[4]pyrrole

, Authors: Alessio Cataldo, Karolis Norvaisa, Lau Halgreen, Samantha Bodman, Kristin Bartik, Stephen J. Butler, Hennie Valkenier
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-rlnx4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Trypsin Encapsulation within Pectin-Poly(diallyldimethylammonium Chloride) Complex Coacervates

, Authors: Ilayda Akbulut, Esra Baydar, A. Basak Kayitmazer
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-k8pdh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Targeted Quantification of Proteoforms in Complex Samples by Proteoform Reaction Monitoring

, Authors: Che-Fan Huang, Jake Kline, Fernanda Negrão, Matthew Robey, Timothy Toby, Kenneth Durbin, Ryan Fellers, John Friedewald, Josh Levitsky, Michael Abecassis, Rafael Melani, Neil Kelleher, Luca Fornelli
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-g5986
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermally Activated Delayed Fluorescence and High-contrast Mechanochromism of Anthrone-Based Donor-Acceptor Systems

, Authors: Sudhakar Pagidi, Alexandra Slawin, Eli Zysman-Colman
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-gjjzs
 
Category: Catalysis
,
Working Paper
, Title:

Controlling the phase transformation of alumina for enhanced stability and catalytic properties

, Authors: Sejin Jang, Dong Gun Oh, Haneul Kim, Kwang Hyun Kim, Konstantin Khivantsev, Libor Kovarik, Ja Hun Kwak
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-2gmkj
 
Category: Organic Chemistry
,
Working Paper
, Title:

The LARGEST library of Bicyclo[1.1.1]pentanes for Drug Discovery enabled by Light

, Authors: Vasyl Ripenko, Vadym Sham, Vitalina Levchenko, Serhii Holovchuk, Daniil Vysochyn, Ivan Klymov, Dmytro Kyslyi, Stanislav Veselovych, Serhii Zhersh, Yurii Dmytriv, Andrey Tolmachov, Iryna Sadkova, Irina Pishel, Pavel Mykhailiuk
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-8dclm
 
Category: Energy
,
Working Paper
, Title:

Imaging voids and defects inside Li-ion cathode LiNi0.6Mn0.2Co0.2O2 single crystals

, Authors: Isaac Martens, Victor Vanpeene, Nikita Vostrov, Steven Leake, Edoardo Zatterin, Jérémie Auvergniot, Jakub Drnec, Marie-Ingrid Richard, Julie Villanova, Tobias Schulli
Version undefined posted 27 June 2023
Posted
Jun 27, 2023
10.26434/chemrxiv-2023-p621k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CASNet: Learning Complete Active Space Orbitals using Message Passing Neural Networks

, Authors: Ruard van Workum, Joao Malhado, Philipp Marquetand
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-lwj87
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Could Acinetobacter baumannii Lol-abaucin docking be improved?

, Authors: julio coll
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-962ht
 
Category: Chemical Education
,
Working Paper
, Title:

Quantifying Irreversible Entropy Change in Adiabatic Gas Expansion: A Comprehensive Analysis

, Authors: Arnab Halder, Dinesh Kumar Pyne, Soumalya Pramanik
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-0ckx8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Biophysical Studies of High Affinity Morpholino Oligomers Containing G-clamp Analogs

, Authors: SURAJIT SINHA, Arnab Das, Atanu Ghosh, Jayanta Kundu, Martin Egli, Muthiah Manoharan
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-fhfbr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A multiplexing activity-based protein profiling platform for dissection of a native bacterial xyloglucan-degrading system

, Authors: Nicholas McGregor, Casper de Boer, Quentin Foucart, Thomas Beenakker, Wendy Offen, Jeroen Codee, Lianne Willems, Herman Overkleeft, Gideon Davies
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-lxghm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Immobilization of biotinylated antibodies through streptavidin binding aptamer

, Authors: Dario Brambilla, Laura Sola, Francesco Damin, Alessandro Mussida, Marcella Chiari
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-17m4w-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Origins of Life: Chemistry and Evolution

, Authors: Kavita Matange, Vahab Rajaei, Gary Schuster, Nicholas Hud, Cesar Menor-Salvan, Pau Capera-Aragonès, Moran Frenkel-Pinter, Loren Williams
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-1jrcq-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Ru(II) Complexes with Protic- and Anionic-Naked-NHC Ligands for Cooperative Activation of Small Molecules

, Authors: Shambhu Nath, Ekta Yadav, Abhinav Raghuvanshi, Amrendra K. Singh
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-2vj1l-v2
 
Category: Organic Chemistry
,
Review
, Title:

Tuning Imine and Boronic Acid Reactivity with Neighboring Group Effects: Iminoboronates and Diazaborines in Bioconjugation Chemistry, Sensor Development, and Stimuli-Responsive Materials

, Authors: Jack Haggett, Dylan Wythe Domaille
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-dfv7j
 
Category: Materials Science
,
Working Paper
, Title:

Discovering Chemically Novel, High-Temperature Superconductors

, Authors: Colton C. Seegmiller, Sterling G. Baird, Hasan M. Sayeed, Taylor D. Sparks
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-8t8kt-v4
 
Category: Catalysis
,
Working Paper
, Title:

The Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Amine-Rich Fe Complexes

, Authors: Bhumika Goel, Hagen Neugebauer, Andrew VanderWeide, Práxedes Sánchez, Roger Lalancette, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-1fjxb-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Hierarchically doped plasmonic nanocrystal metamaterials

, Authors: Kihoon Kim, Zachary Sherman, Angela Cleri, Woo Je Chang, Jon-Paul Maria, Thomas Truskett, Delia Milliron
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-1ht31
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Unraveling Ligand Exchange Reactions in Linear Neutral Au(I) and Cu(I) N-heterocyclic carbene complexes for Biological Applications.

, Authors: Gustavo Rodrigues, Manoel Barrionuevo, Miguel San-Miguel, Camilla Abbehausen
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-ss58c
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic dechlorination of unactivated chlorocarbons including PVC using organolanthanide complexes

, Authors: Amy Kynman, Stella Christodoulou, Erik Ouellette, Appie Peterson, Sheridon Kelly, Laurent Maron, Polly Arnold
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-3mzgh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Microstructural model of Indacenodithiophene-co-benzothiadiazole Polymer: π-crossing interactions and their potential impact on charge transport

, Authors: Hesam Makki, Colm Burke, Alessandro Troisi
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-bt02b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Building an ab initio solvated DNA model using Euclidean neural networks

, Authors: Alex Lee, Joshua Rackers, Shivesh Pathak, William Bricker
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-rfg4t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Which boronic acids are used most frequently for synthesis of bioactive molecules ?

, Authors: Peter Ertl, Eva Altmann, Sophie Racine, Odile Decoret
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-gr155-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Symmetric 4,6-Dialkyl/arylamino-5-nitropyrimidines: Theoretical Explanation of Why Aminolysis of Alkoxy Groups Is Favoured over Chlorine Aminolysis in Nitro-Activated Pyrimidines.

, Authors: Laura Cordoba Gomez, Alvaro Lorente-Macias, Maria Jose Pineda de las Infantas y Villatoro, Andres Garzon-Ruiz, Juan J. Diaz-Mochon
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-gkl0q-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nanospray desorption electrospray ionization (nano-DESI) mass spectrometry imaging with high ion mobility resolution

, Authors: Lixue Jiang, Emerson Hernly, Hang Hu, Ryan Hilger, Heiko Neuweger, Manxi Yang, Julia Laskin
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-73g9n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modelling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates

, Authors: Koen Veys, Manon H. E. Bousquet, Denis Jacquemin, Daniel Escudero
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-1l9cr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Influences of Large Pendent Groups to Chain Conformation and Electrical Energy Loss at High Frequency of Polyimides through All-Atomic Molecular Simulation

, Authors: Tzu-Jen Lin
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-g0ckg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Two-color Emissive AIEgens with Anti-Kasha Property for Dual-Organelle Imaging and Phototherapy

, Authors: Pu Chen, Guogang Shan, Qingli Nie, Yuting Yan, Pengfei Zhang, Zujin Zhao, Hai-Tao Feng, Ben Zhong Tang
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-d25gk
 
Category: Materials Science
,
Working Paper
, Title:

Dimorphs of a Benzothiophene-quinoline Derivative with Distinct Mechanical, Optical, Photophysical and Conducting Properties

, Authors: K. S. Bejoymohandas, Ashish A, Chithra H. Sharma, Sunil SeethaLekshmi, Kiran S. R. N. Mangalampalli, Indira S. Divya, Madhu Thalakulam, Filippo Monti, Rajesh V. Nair, Sunil Varughese
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-5ztng
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Resonance Tunability and Ultra-Long Range Enhancement of Plasmon-Coupled Resonance Energy Transfer Facilitated by Silver Nanorods (I): An Overview via Computational Study

, Authors: Albert Benjamin Lamonda, David F. Coker, Wendu Ding
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-sjl2p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Two-Step Covalent Docking with Attracting Cavities

, Authors: Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-p60mb
 
Category: Nanoscience
,
Working Paper
, Title:

Unraveling Eumelanin Radical Formation by Nanodiamond Optical Relaxometry in a Living Cell

, Authors: Qi Lu, Berlind Vosberg, Zhenyu Wang, Priyadharshini Balasubramanian, Maabur Sow, Carla Volkert, Raul Gonzalez Brouwer, Ingo Lieberwirth, Robert Graf, Fedor Jelezko, Martin Plenio, Yingke Wu, Tanja Weil
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-7bb5k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular and electronic insights of mixing bis(trifluorosulfonyl)imide with bis(fluorosulfonyl)imide anions in imidazolium based ionic liquids: modified hybrid electrolytes with improved performance for Li-ion battery.

, Authors: Abraham Molla Wagaye, Teketel Yohannes, Getachew Adam Workneh
Version undefined posted 28 June 2023
Posted
Jun 28, 2023
10.26434/chemrxiv-2023-6ltrf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amphiphilic Molecules Exhibiting Zwitterionic Excited-State Intramolecular Proton Transfer and Near-Infrared Emission for the Detection of Amyloid β Aggregates in Alzheimer’s Disease

, Authors: Liviu Mirica, Zhengxin Yu, Yusuff Moshood, Marcin K. Wozniak, Shrey Patel, Karna Terpstra, Daniel A. Llano, Lawrence W. Dobrucki
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2022-3gxlh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mild, Additive-Free Thioetherification via Proton Transfer Dual Ionization Mechanism

, Authors: Christian Zwick, Jeremy Henle, Shashank Shekhar, Cassie Yang, Yong Zhou, Amanda Wall, Rodger Henry
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-0bjgp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transform Descriptors for template free reaction classification

, Authors: Alexander B. E. Minidis, Fernando F. Huerta
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-89v4q
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal

, Authors: Blake Armstrong, Alessandro Silvestri, Marco De La Pierre, Paolo Raiteri, Julian Gale
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-g9kc9-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Toward data-driven many-body simulations of biomolecules in solution: N-methyl acetamide as a proxy for the protein backbone

, Authors: Ruihan Zhou, Marc Riera, Francesco Paesani
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-qxzkg-v2
 
Category: Energy
,
Review
, Title:

Advances in Honeycomb Layered Oxides: Part I - Syntheses and Characterisations of Pnictogen- and Chalcogen-Based Honeycomb Layered Oxides

, Authors: Godwill Kanyolo, Titus Masese, Abbas Alshehabi, Zhen-Dong Huang
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2022-6dt28-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Vertical flow immunoassay based on carbon black nanoparticles for the detection of IgG against SARS-CoV-2 Spike-protein in human serum: proof-of-concept

, Authors: Mariya Kropaneva, Pavel Khramtsov, Mariya Bochkova, Sergey Lazarev, Dmitriy Kiselkov, Mikhail Rayev
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-0fx93
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

BODIPY-based Fluorescent Indicators for Lipid Droplets

, Authors: Jianping Zhu, Nian Kee Tan, Kai Kikuchi, Amandeep Kaur, Elizabeth J New
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-5shbn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurately predicting protein pKa values using non-equilibrium alchemy

, Authors: Carter J. Wilson, Mikko Karttunen, Bert L. de Groot, Vytautas Gapsys
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-pqjrf-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dynamics-induced charge transfer in semiconducting conjugated polymers

, Authors: Fabian Bauch, Chuanding Dong, Stefan Schumacher
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-7g5r2
 
Category: Polymer Science
,
Working Paper
, Title:

Dynamic Antimicrobial Poly(disulfide) Coatings Exfoliate Biofilms On-Demand via Triggered Depolymerization

, Authors: Yang Lou, Edmund Palermo
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-mkdkx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal Site-Specific Electrostatic Field Effects on a Tricopper(I) Cluster Probed by Resonant Diffraction Anomalous Fine Structure (DAFS)

, Authors: Pinar Alayoglu, Tieyan Chang, Victoria Ocampo, Leslie Murray, Yu-Sheng Chen, Neal Mankad
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-h1dxg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dual Photosensitizer Cycles Working Synergistically in a C(sp)-C(sp3) Cross-Coupling Reaction

, Authors: Megan Bryden, Marco Villa, Andrea Fermi, Paola Ceroni, Eli Zysman-Colman
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-bjmh1
 
Category: Catalysis
,
Working Paper
, Title:

Critical Step in the HCl Oxidation Reaction over Single-Crystalline CeO₂₋ₓ(111): Peroxo-Induced Site Change of Strongly Adsorbed Surface Chlorine

, Authors: Volkmar Koller, Pablo Lustemberg, Alexander Spriewald-Luciano, Sabrina M. Gericke, Alfred Larsson, Christian Sack, Alexei Preobrajenski, Edvin Lundgren, M. Veronica Ganduglia-Pirovano, Herbert Over
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-rjcz6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photothermal-triggered nanoreactors with tunable catalyst location and catalytic activity

, Authors: Xiaohui Xu, Radwan M. Sarhan, Shilin Mei, Zdravko Kochovski, Wouter Koopman, Rodney D. Priestley, Yan Lu
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-3xgw2
 
Category: Catalysis
,
Review
, Title:

Whole-Cell and Enzymatic Production of Aldehydes

, Authors: Kendyll Hawkins, Dylan Wythe Domaille
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-njrgj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Associating Molecular Physicochemical Properties with Ionization Efficiency for Compounds in Aprotic, Polar Solvent Using Field-free and Field-enabled cVSSI Techniques

, Authors: Kinkini Jayasundara, Stephen Valentine
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-90d5t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Morpholine-mediated defluorinative cycloaddition of gem-difluoroalkenes and organic azides

, Authors: Tzu-Yu Huang, Mario Djugovski, Sweta Adhikari, Destinee Manning, Sudeshna Roy
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-w2r84
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrical surface properties of nanoporous alumina membranes: influence of nanochannels curvature, roughness and composition studied by electrokinetic experiments

, Authors: Ali Vakilinejad, Emmanuelle Dubois, Laurent Michot, Marie Jardat, Didier Lairez, Serge Durand-Vidal, Clément Guibert, Nicolas Jouault
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-x7pkn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Antiproliferative Evaluation of Novel D-Glucuronamide-based Nucleosides and (Triazolyl)methyl Amide-linked Pseudodisaccharide Nucleosides

, Authors: Nuno Manuel Xavier, Tânia Moreira, Domingos Manuel, Joana Rosa, Rafael Nunes, Veronika Vojáčková, Radek Jorda, M. Conceição Oliveira
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-rh8ck
 
Category: Energy
,
Working Paper
, Title:

Metal-organic framework based nanomaterials: An advanced review of their synthesis and energy storage applications

, Authors: Mudasir Ahmad Yatoo, Jhalak Gupta, Faiza Habib, Akram Alfantazi, Zahid Ansari, Zubair Ahmad
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-jgl5l
 
Category: Materials Science
,
Working Paper
, Title:

Deflecting dendrites by introducing compressive stress in Li7La3Zr2O12 using ion implantation

, Authors: Florian Flatscher, Juraj Todt, Manfred Burghammer, Hanne-Sofie Soreide, Lukas Porz, Yanjun Li, Sigurd Wenner, Viktor Bobal, Steffen Ganschow, Bernhard Sartory, Roland Brunner, Constantinos Hatzoglou, Jozef Keckes, Daniel Rettenwander
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-311rv
 
Category: Chemical Education
,
Working Paper
, Title:

Combining Virtual Reality with Mixed Reality for Efficient Training in Battery Manufacturing

, Authors: Lucie Denisart, Diana Zapata-Dominguez, Xavier David, Aubin Leclere, Romain Lelong, Chaoyue Liu, Jiahui Xu, Emilie Loup-Escande, Alejandro A. Franco
Version undefined posted 29 June 2023
Posted
Jun 29, 2023
10.26434/chemrxiv-2023-g5m5h
 
Category: Physical Chemistry
,
Working Paper
, Title:

General role of amorphous aggregates in crystal nucleation

, Authors: Zhiyu Liao, Ankita Das, Christina Robb, Rebecca Beveridge, Klaas Wynne
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-k7zft
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion-modulated interfacial fluorescence in droplet microfluidics using an ionophore-doped oil

, Authors: Renjie Wang, Nasrin Ghanbari Ghalehjoughi, Xuewei Wang
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-hs4w2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Heavy versus Light Lanthanide Selectivity for Graphene Oxide Films is Concentration Dependent

, Authors: Amanda J. Carr, Seung Eun Lee, Ahmet Uysal
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-4vptd-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Diffusion across particle-laden interfaces in Pickering droplets

, Authors: Yanyan Liu, Mingjun Xu, Luis M. Portela, Valeria Garbin
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-9w3w7
 
Category: Organometallic Chemistry
,
Review
, Title:

Carbon–Carbon Bond Activation by Main-Group Metal Complexes

, Authors: Joseph Parr, Mark Crimmin
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-s4bh3
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Design, Molecular Docking and Synthesis of Pyrazole-Oxadiazole in search of potent insecticidal agents

, Authors: Amar Patil, Rahul Jadhav, Nachiket More, Hemant Raundal, Ashok Desai, Sonali Deore, Vivek Bobade
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-6hwpx
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Deep Learning Enables Rapid Identification of Mycotoxin-Degrading Enzymes

, Authors: Dachuan Zhang, Huadong Xing, Dongliang Liu, Mengying Han, Pengli Cai, Huikang Lin, Yu Tian, Yinghao Guo, Bin Sun, Ye Tian, Wu Aibo, Qian-Nan Hu
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-g6qb5
 
Category: Materials Science
,
Working Paper
, Title:

Plastic deformation of LiNi0.5Mn1.5O4 single crystals due to domain orientation dynamics

, Authors: Nikita Vostrov, Isaac Martens, Mattia Colalongo, Edoardo Zatterin, Steven Leake, Xiaobo Zhu, Lianzhou Wang, Marie-Ingrid Richard, Tobias Schulli
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-7t1td
 
Category: Physical Chemistry
,
Working Paper
, Title:

Raman Diffusion-Ordered Spectroscopy

, Authors: Robert W. Schmidt, Giulia Giubertoni, Federico Caporaletti, Paul Kolpakov, Noushine Shahidzadeh, Freek Ariese, Sander Woutersen
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-6pnk9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Cross-Coupling Methylation of Aryl and Heteroaryl Electrophiles via Hydrazone Umpolung

, Authors: Daliah Farajat, Léa Philippe, Anastasiia Afanasenko, Durbis J. Castillo-Pazos, Juan D. Lasso, Yiram Kim, Joaquín Barroso-Flores, Chao-Jun Li
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-4bc19
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dearomative, aminocatalytic normal-electron-demand aza-Diels-Alder cycloaddition in the synthesis of tetrahydrofuropyridines

, Authors: Mateusz Dyguda, Artur Przydacz, Łukasz Albrecht
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-4bmp3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Process Intensification of Metal Solvent Extraction Studies using a Miniaturized Solvent Extraction Plant

, Authors: Juan Román Aguirre Solano, Sanja Mišković
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-nc9q1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Practical synthetic method for amino acids derived diazo-ketones – shelf-stable reagents for organic synthesis.

, Authors: Viacheslav Pendiukh, Hanna Yakovleva, Ivan Stadniy, Alexander Pashenko, Eduard Rusanov, Natalia Grabovaya, Sergey Kolotilov, Alexander Rozhenko, Sergey Ryabukhin, Dmitriy Volochnyuk
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-926vf
 
Category: Nanoscience
,
Working Paper
, Title:

On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene

, Authors: Rafal Zuzak, Manish Kumar, Otilia Stoica, Diego Soler, Jiri Brabec, Katarzyna Pernal, Libor Veis, Remi Blieck, Antonio Echavarren, Pavel Jelinek, Szymon Godlewski
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-gkx45
 
Category: Polymer Science
,
Working Paper
, Title:

Thienoisoindigo-based recyclable conjugated polymers for organic electronics

, Authors: Naoya Nozaki, Azalea Uva, Hidetoshi Matsumoto, Helen Tran, Minoru Ashizawa
Version undefined posted 30 June 2023
Posted
Jun 30, 2023
10.26434/chemrxiv-2023-rgm98
 
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