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2025
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Category: Catalysis
,
Review
, Title:

Reporting activities for the oxygen evolution reaction: Do we compare apples to apples?

, Authors: Marcel Risch
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-hqkm6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unraveling the Path to Efficient Plasmon Catalysts: Investigating Size Effects of Gold Nanoparticles in Organic Reactions

, Authors: Daria Votkina, Andrii Trelin, Oleksiy Lyutakov, Vaclav Svorcik, Pavel Petunin, Gerard Audran, Sylvain Marque, Olga Guselnikova, Pavel Postnikov
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-5qbth
 
Category: Materials Science
,
Working Paper
, Title:

Enantiotropic ferroelectric nematic phase in a single compound

, Authors: Jakub Karcz, Natan Rychłowicz, Małgorzata Czarnecka, Antoni Kocot, Jakub Herman, Przemysław Kula
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-949vs
 
Category: Physical Chemistry
,
Working Paper
, Title:

IPLOT-VKA: an Integral-method Powell-pLOT-enhanced Visual Kinetic Analysis for the determination of orders of reaction

, Authors: Alessandro Landi, Guglielmo Monaco
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-fqdts
 
Category: Materials Science
,
Working Paper
, Title:

Topochemical Fluorination of LaBaInO4 to LaBaInO3F2, their Optical Characterization and Photocatalytic Activities for Hydrogen Evolution

, Authors: Shama Perween, Kerstin Wissel, Zsolt Dallos, Morten Weiss, Yuji Ikeda, Sami Vasala, Sabine Strobel, Peter Schuetzenduebe, Pascal M. Jeschenko, Ute Kolb, Roland Marschall, Blazej Grabowski, Pieter Glatzel
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2022-0dnsz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ruptures in Mixed Monolayers Under Tension and Supercooling: Implications for Plant Nanobubbles

, Authors: Stephen Ingram, Bernhard Reischl, Timo Vesala, Hanna Vehkamäki
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-g4w7b-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective Ortho Halogenation of N-Aryl Amides and Ureas via Oxidative Halodeboronation: Harnessing Boron Reactivity for Efficient C-Halogen Bond Installation

, Authors: Ganesh Shinde, Ganesh Ghotekar, Francoise Amombo Noa, Lars Öhrström, Per-Ola Norrby, Henrik Sundén
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-qjjtn-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Non-classical early lanthanide(II) tris(di-tert-butylcyclopentadienyl) complexes

, Authors: Jingjing Liu, Lydia Nodaraki, Daniel Martins, Marcus Giansiracusa, Philip Cobb, Jack Emerson-King, Fabrizio Ortu, George Whitehead, Gemma Gransbury, Eric Mcinnes, Floriana Tuna, David Mills
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-nhfxr
 
Category: Catalysis
,
Working Paper
, Title:

Non-native Radical Cyclization Catalyzed by a B12-Dependent Enzyme

, Authors: Jianbin Li, Amardeep Kumar, Jared C. Lewis
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-50278
 
Category: Materials Chemistry
,
Working Paper
, Title:

EFFICIENT ORGANIC MOLECULAR CRYSTAL STRUCTURE PREDICTION USING THE DENSITY FUNCTIONAL TIGHT-BINDING METHOD

, Authors: Maureen Kitheka, Yan Jing, Yan Yao, Puja Goyal
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-3vsls-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Atomic layer deposition of zinc oxide on mesoporous zirconia using zinc(II) acetylacetonate and air

, Authors: Jihong Yim, Eero Haimi, Miia Mäntymäki, Vile Kärkäs, René Bes, Aitor Arandia Gutierrez, Kristoffer Meinander, Philipp Brüner, Thomas Grehl, Lars Gell, Tiia Viinikainen, Karoliina Honkala, Simo Huotari, Reetta Karinen, Matti Putkonen, Riikka L. Puurunen
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-x72qv-v3
 
Category: Catalysis
,
Working Paper
, Title:

Modular solar-to-fuels electrolysis at low cell potentials enabled by glycerol electrooxidation and a bipolar membrane separator

, Authors: Hamed Mehrabi, Zebulon Schichtl, Samuel Conlin, Robert Coridan
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-347gr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Integrated Direct-to-Biology Platform for the Nanoscale Synthesis and Biological Evaluation of PROTACs

, Authors: Rebecca Stevens, Enrique Bendito-Moll, David Battersby, Afjal Miah, Natalie Wellaway, Robert Law, Peter Stacey, Diana Klimaszewska, Justyna Macina, Glenn Burley, John Harling
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-1b47d-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Rashba effect: a chemical physicist's approach

, Authors: Maciej Jan Szary
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-rjj1f
 
Category: Polymer Science
,
Working Paper
, Title:

Fast and controlled Ring-Opening Polymerization of N-carboxyanhydrides via a cooperative bifunctional amino acid

, Authors: Héctor Soria-Carrera, Julen Munárriz, Pilar Romero, Jesús M. de la Fuente, Rafael Martín-Rapún
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-jb23k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-Throughput Reactivity Exploration for Extended Databases of Transition Metal Catalysts

, Authors: Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-f76nv-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemistry of Gadolinium-Polyoxometalate Complexes in Concentrated Salt Solutions

, Authors: Luke Soule, Mary Louise Gucik, Jamin Pillars, Christian Arrington
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-k6k7m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic Activation of Aryl(trifluoromethyl) Diazos to Car-benes for High-Resolution Protein Labeling with Red Light

, Authors: David Cabanero, Stavros Kariofillis, Andrew Johns, Jinwoo Kim, Dann Parker, Carlo Ramil, Xavier Roy, Neel Shah, Tomislav Rovis
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-pct8b
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Electrochemical sulfate production from sulfide-containing wastewaters and integration with electrochemical nitrogen recovery

, Authors: Xiaohan Shao, Yixuan Huang, Robert Wood, William Tarpeh
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-gxf3q
 
Category: Chemical Education
,
Working Paper
, Title:

Virtual Choose-Your-Own-Adventure Prelabs Improve Student Understanding of Analytical Chemistry Concepts and Instrumentation

, Authors: Madison Flesch, Nicholas Humphrey, Stephen Mang
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-fr8zf
 
Category: Catalysis
,
Working Paper
, Title:

Manganese Dissolution in alkaline medium with and without concurrent oxygen evolution in LiMn2O4

, Authors: Omeshwari Bisen, Max Baumung, Cynthia A. Vokert, Marcel Risch
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-gq2zl
 
Category: Catalysis
,
Working Paper
, Title:

Oxygen-Resistant CO2 Reduction Enabled by Electrolysis of Liquid Feedstocks

, Authors: Douglas Pimlott, Andrew Jewlal, Yongwook Kim, Curtis Berlinguette
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-mlsp5
 
Category: Organic Chemistry
,
Working Paper
, Title:

A “Neat” Synthesis of Substituted 2-Hydroxy-pyrido[1,2-a]pyrimidin-4-ones

, Authors: Gregory Gaube, James Mutter, David Leitch
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-09l28
 
Category: Catalysis
,
Review
, Title:

Inner- and outer-sphere cross-coupling of high Fsp3 fragments

, Authors: Simona Kotesova, Ryan Shenvi
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-3381s
 
Category: Nanoscience
,
Working Paper
, Title:

Local Cyclic Voltammetry of a Langmuir-Blodgett Film on Water

, Authors: Veronika Urbanova, Tomas Bartl, Eva Kaletova, Frantisek Vavrek, Ondrej Paces, Lubomir Pospisil, JOSEF MICHL
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-nrk8m-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Contilisant+Tubastatin A hybrids, as new multi-target-directed polyfunctionalized indole derivatives able to inhibit histone deacetylase/cholinesterase/monoamine oxidase enzymes, and modulate histamine 3/sigma 1/5-HT6/dopamine 3 receptors for the treatment of cancer

, Authors: José Luis Marco-Contelles, Mireia Toledano-Pinedo, Fernando Romero, Abdelouahid Samadi, Alicia Porro, Pedro Almendros, Isabel I Iriepa, M. Mercedes Rodríguez-Fernández, Francisco López-Muñoz, Aizpea Artetxe-Zurutuza, Ander Matheu
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-x3rps
 
Category: Materials Chemistry
,
Review
, Title:

Organic batteries based on redox-active covalent organic frameworks: from molecular design to electrode optimisation

, Authors: Raquel Dantas, Catarina Ribeiro, Manuel Souto
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-4dp12
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibration spectra of benzene-like models with Hooke’s law interactions

, Authors: Mikhail M. Bogdan, Oksana V. Charkina, Artem Y. Holovashchenko
Version undefined posted 01 September 2023
Posted
Sep 01, 2023
10.26434/chemrxiv-2023-4t8g2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Difluoromethyl-1,3,4-oxadiazoles are selective, mechanism-based, and essentially irreversible inhibitors of histone deacetylase 6

, Authors: Beate König, Paris R. Watson, Nina Reßing, Abigail D. Cragin, Linda Schäker-Hübner, David W. Christianson, Finn Kristian Hansen
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-6kt1w-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Spirostrain-Accelerated Chemiexcitation of Dioxetanes Yields Unprecedented Detection Sensitivity in Chemiluminescence Bioassays

, Authors: Rozan Tannous, Omri Shelef, Sara Gutkin, Maya David, Thomas Leirikh, Liang Ge, Qais Jaber, Qingyang Zhou, Pengchen Ma, Micha Fridman, Urs Spitz, Kendall N. Houk, Doron Shabat
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-07737
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An introductory tutorial to the SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) multiscale milestoning software [Article v1.0]

, Authors: Anupam Ojha, Lane Votapka, Gary Huber, Shang Gao, Rommie Amaro
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-kd1wt
 
Category: Nanoscience
,
Working Paper
, Title:

Charge transport in individual short single-stranded RNA molecules

, Authors: Subrata Chandra, Farkhad Maksudov, Evgenii Kliuchnikov, Keshani GG Pattiya Arachchillage, Patrick Piscitelli, Aderlyn castillo, Kenneth Marx, Valeri Barsegov, Juan Manuel Artés Vivancos
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-trrrz
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Adsorptive sequestration of methylene blue in single and multicomponent systems: kinetics, isotherm and thermodynamic

, Authors: Olawale Dabo, Deborah Aderibigbe. O, Abdur-Rahim Giwa
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-9f459
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SIMPD: an Algorithm for Generating Simulated Time Splits for Validating Machine Learning Approaches

, Authors: Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-x9pjf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multiple Verdazyl Radicals Appended to a Triarylamine Scaffold

, Authors: Sydney Reiber, Bennett Templeman-Vivian, Michelle Mills, Christopher Tremblay, David Leitch, Erin Chernick
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-7dc4s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On the utility of the extracted ion chromatograms for assigning the conjugation sites in bioconjugates synthesized by the maleimide-thiol chemistry

, Authors: Luis Javier González, Satomy Pousa, Pablo E. Ramos, Vladimir Besada, Paulo Carvalho, Louise Kurt, Michel Batista, Rodrigo Soares, Alejandro Leyva, Rosario Durán, Dhayme Murillo, Abel Fajardo, Hilda Elisa Garay, Alina Rodríguez-Mallón, Toshifumi Takao
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-3g9g6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ni-Electrocatalytic Decarboxylative Arylation to Access Quaternary Centers

, Authors: Gabriele Laudadio, Philipp Neigenfind, Áron Péter, Camille Z. Rubel, Megan A. Emmanuel, Martins S. Oderinde, Tamara El-Hayek Ewing, Maximilian D. Palkowitz, Jack L. Sloane, Kevin W. Gillman, Daniel Ridge, Michael D. Mandler, Philippe Bolduc, Michael C. Nicastri, Benxiang Zhang, Sebastian Clementson, Nadia Nasser Petersen, Pablo Martín- Gago, Pavel Mykhailiuk, Keary M. Engle, Phil S. Baran
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-srlm6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers

, Authors: Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-0hgbc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Peri-Anthracenethioindigo: a Scaffold for Efficient All-Red-Light and NIR Molecular Photoswitching

, Authors: Laura Köttner, Elias Ciekalski, Henry Dube
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-1d4ld
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible light-driven dearomatization of tryptamine-derived isocyanides through aggregation-based charge transfer

, Authors: Minghui Wu, Jordy M. Saya, Peiliang Han, Rajat Walia, Bapi Pradhan, Maarten Honing, Romano V. A. Orru, Prabhat Ranjan
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-s0hvf
 
Category: Catalysis
,
Working Paper
, Title:

Gold-Catalyzed Alkenylation and Arylation of Phosphorothioates

, Authors: Urvashi Urvashi, Sampoorna Mishra, Nitin T. Patil
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-0q3fn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Qualitative monitoring of proto-peptide condensation by differential FTIR spectroscopy

, Authors: Keon Rezaeerod, Hanna Heinzmann, Alexis Torrence, Jui Patel, Jay Forsythe
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-hlfmp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modulation of the photochromic properties of TPE and other tetrasubstituted olefins by the “amino conjugation effect”: a quantitative study

, Authors: Jean Rouillon, Chantal Andraud, Cyrille Monnereau
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-b9x37
 
Category: Materials Science
,
Working Paper
, Title:

Comparative techno-economic and life-cycle analysis of precious versus non-precious metal electrocatalysts: The case of PEM fuel cell cathodes

, Authors: Angus Pedersen, Jinil Pandya, Grazia Leonzio, Alexey Serov, Andrea Bernardi, Ifan Stephens, Maria-Magdalena Titirici, Camille Petit, Benoît Chachuat
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-ljnzz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Two-Dimensional Infrared Spectroscopy of Isolated Molecular Ions

, Authors: Zifan Ma, Liangyi Chen, Chuzhi Xu, Joseph Fournier
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-80s2t
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Hematocrit-independent sampling enables white blood cell counts from patterned dried blood spot cards

, Authors: Allison J. Tierney, Kim C. Williamson, V. Ann Stewart, Charles R. Mace
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-4n8v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

, Authors: Stephanie Thibert, Deseree Reid, Jesse Wilson, Rohith Varikoti, Natalia Maltseva, Katherine Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-hjnxh
 
Category: Materials Chemistry
,
Review
, Title:

Aggregation-induced emission materials based on restriction of intramolecular vibration

, Authors: Andreis Lau, Zhan Yang, Bo Wu, Zijie Qiu, Zheng Zhao, Ben Zhong Tang
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-5rglc-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

The versatility of Cholesky decomposition in electronic structure theory

, Authors: Thomas B. Pedersen, Susi Lehtola, Ignacio Fdez. Galván, Roland Lindh
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-579sk-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

11B NMR Together with IR Spectroscopy Provides Insight into Structural Elucidation of Quadrivalent Diazaborines & Cyclic Boronate Esters: The Chemist’s Perspective

, Authors: Ashley L. Dey
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-jkfwv-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Predicting the Solubility of Gases, Vapors, and Supercritical Fluids in Amorphous Polymers from Electron Density using Convolutional Neural Networks

, Authors: Oleg Gromov
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-tqv4p-v4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Gas Separating Metal-Organic Framework Membrane Films on Large Area 3D-Printed Tubular Ceramic Scaffolds

, Authors: Surjyakanta Rana, Roman Sajzew, Oksana Smirnova, Josef B. Slowik, Ayisha Komal, José J. Velázquez, Ralf Wyrwa, Dušan Galusek, Ingolf Voigt, Lothar Wondraczek, Alexander Knebel
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-5rn0w
 
Category: Physical Chemistry
,
Working Paper
, Title:

LipoGold Tags: Hybrid Lipid-AuNP Clusters as Highly Efficient SERS substrates for Biomedical Applications

, Authors: Jacopo Cardellini, Caterina Dallari, Lorenzo Riccio, Martino Calamai, Francesco Saverio Pavone, Caterina Credi, Costanza Montis, Debora Berti
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-1dsdt
 
Category: Catalysis
,
Working Paper
, Title:

TGA-FTIR Guided Ligand Evaluation for Iron Photocatalyzed Decarboxylative Giese Reactions

, Authors: Laura K.G. Ackerman-Biegasiewicz, Michael S. Crocker, Jung-Ying Lin, Reem Nsouli, Nathan D. McLaughlin
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-fmpq9
 
Category: Energy
,
Working Paper
, Title:

Cool Carriers: Triplet Diffusion Dominates Upconversion Yield

, Authors: Colette Sullivan, Jason Kuszynski, Alexey Kovalev, Theo Siegrist, Richard Schaller, Geoffrey Strouse, Lea Nienhaus
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-kj4ts
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Perplexing EPR Signals from 5f36d1 U(II) Complexes

, Authors: Justin Wedal, William Moore, Wayne Lukens, William Evans
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-v225w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

, Authors: Haide Wu, Morten Engsvang, Yosef Knattrup, Jakub Kubečka, Jonas Elm
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-6pnrh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Automated Iterative Small Molecule Synthesis

, Authors: Wesley Wang, Nicholas Angello, Daniel Blair, Kameron Medine, Theodore Tyrikos-Ergas, Antonio Laporte, Martin Burke
Version undefined posted 04 September 2023
Posted
Sep 04, 2023
10.26434/chemrxiv-2023-qpf2x
 
Category: Polymer Science
,
Working Paper
, Title:

Partially perfluorinated derivatives as powerful tool for the restoration of blanching easel paintings

, Authors: Yuqing Zhang, Myriam Eveno, Florian Gallier, Mara Camaiti, Nadège Lubin-Germain, Antonella Salvini, Agnès Lattuati-Derieux
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-w50m1
 
Category: Materials Science
,
Working Paper
, Title:

Defect Self-Elimination in Nanocube Superlattices through the Interplay of Brownian, van der Waals, and Ligand-Based Forces and Torques

, Authors: Jaewon Lee, Zexi Lu, Zhigang Wu, Colin Ophus, Greg Schenter, Jim De Yoreo, Jaehun Chun, Dongsheng Li
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-fdzbj
 
Category: Catalysis
,
Working Paper
, Title:

Stereoselective C−B and C−H Bonds Functionalization of polyBorylated Alkenes

, Authors: Narendra K. Vaishanv, Nadim Eghbarieh, Rahul A. Jagtap, Ahmad Masarwa
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-vbzxw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of Micron-Sized Chemical Droplets Using a Commodity Digital Camera Setup

, Authors: Hongli Jiang, S. Hessam M. Mehr
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-swkp8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Interfacial and intrinsic molecular effects on the phase separation/transition of heteroprotein condensates

, Authors: Tomohiro Nobeyama, Toya Yoshida, Kentaro shiraki
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-dz18p
 
Category: Catalysis
,
Working Paper
, Title:

Exploration of Heterogeneous Catalyst for Molecular Hydrogen Ortho-Para Conversion

, Authors: Hideki ABE, Hiroshi Mizoguchi, Ryuto Eguchi, Hideo Hosono
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-85lzp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computational Design of Multiple Resonance–Type BN Molecules for Inverted Singlet and Triplet Excited States

, Authors: Yong-Jin Pu, Danillo Valverde, Juan-Carlos Sancho-García, Yoann Olivier
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-xr6x2
 
Category: Catalysis
,
Working Paper
, Title:

Metal-Free Photocatalysis at Charged Aqueous Interface: Boosting the Photocatalytic Oxidative Coupling of Arylamines to Azoaromatics under Ambient Conditions

, Authors: Shivendra Singh, Vidhi Agarwal, Tridib K. Sarma, Tushar Kanti Mukherjee
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-h0k1s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atroposelective Chan-Evans-Lam Amination

, Authors: Vinzenz Thönnißen, Johannes Westphäling, Iuliana Atodiresei, Frederic Patureau
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-d22qx
 
Category: Catalysis
,
Working Paper
, Title:

Water-assisted generation of catalytic interface: The case of interfacial Pt-FeOx(OH)y sites active in preferential carbon monoxide oxidation

, Authors: Ilia I. Sadykov, Dennis Palagin, Frank Krumeich, Igor V. Plokhikh, Jeroen A. van Bokhoven, Maarten Nachtegaal, Olga V. Safonova
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-f7bvw
 
Category: Catalysis
,
Working Paper
, Title:

PDI-functionalised glass beads: efficient, metal-free heterogeneous photocatalysts suitable for flow photochemistry

, Authors: Hamza Ali, Ifty Ahmed, Karen Robertson, Anabel Lanterna
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-b6brg-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Selectivity of Grignard reagent formation – from semi-batch to continuous lab and pilot scale

, Authors: Eva Deitmann, Kai Dahms, Michael Maskos, Dirk Ziegenbalg, Gabriele Menges-Flanagan
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-qdvdk
 
Category: Catalysis
,
Working Paper
, Title:

Efficient regio- and stereo-selective C-H bond hydroxylation of steroids using an engineered heme-thiolate peroxygenase biocatalyst

, Authors: Jinia Akter, Eva Hayball, Stephen Bell
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-wp0wx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dispersion-corrected r²SCAN based double-hybrid functionals

, Authors: Lukas Wittmann, Hagen Neugebauer, Stefan Grimme, Markus Bursch
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-lx5wd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ANALYTICAL DETERMINATION OF CORTISOL USING A FLUORESCENT APTAMER ASSAY

, Authors: Mia Langgaard Nielsen, Flemming Morsch, Christian Code
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-gvppl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective and potent PROTAC degraders of c-Src kinase

, Authors: Wuxiang Mao, Nathalie Vandecan, Christopher Bingham, Pui Ki Tsang, Peter Ulintz, Rachel Sexton, Daniel Bochar, Sofia Merajver, Matthew Soellner
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-zncbf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Building C-C bonds using a cheap automated synthesis platform

, Authors: Miguel Alberto Flores-Ortiz, Ricardo A. Gutiérrez-Márquez, Rogelio S. Mier-Jiménez, Martha M. Flores-Leonar, Andrés Aguilar Granda
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-x0l8f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atlas: A Brain for Self-driving Laboratories

, Authors: Riley Hickman, Malcolm Sim, Sergio Pablo-García, Ivan Woolhouse, Han Hao, Zeqing Bao, Pauric Bannigan, Christine Allen, Matteo Aldeghi, Alán Aspuru-Guzik
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-8nrxx
 
Category: Catalysis
,
Working Paper
, Title:

Mechanisms of Highly Efficient Photocatalytic Pollutant Degradation by Au/TiO2 Janus Nanoparticles

, Authors: Matthew Tao, Yangyuan Ji, Lamar Mair, Yuhang Fang, Amit Singh, Thomas Beechem, David Warsinger, Jeffrey Moran
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-pcx2m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Global interpretability and geometry of graph convolu- tional neural networks for chemistry in terms of chemical moieties

, Authors: Amer El-Samman, Incé Husain, Mai Huynh, Stefano De Castro, Brooke Morton, Guillaume Acke, Stijn De Baerdemacker
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-zhlmr
 
Category: Chemical Education
,
Working Paper
, Title:

Synthesis and Characterization of Gelatin Methacryloyl: Introducing Chemistry Students to the Applications of Hydrogels in Medicine

, Authors: Carmen Velez, Kristie Cheng, Cody Crosby
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-qbrh6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Light-driven membrane assembly, shape-shifting, and tissue formation in chemically responsive synthetic cells

, Authors: Youngjun Lee, Alessandro Fracassi, Neal K. Devaraj
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-3s0mp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SWAMNA: a comprehensive platform for analysis of nucleic acid modifications

, Authors: Yixuan Xie, Francisca N. De Luna Vitorino, Ye Chen, Joanna K. Lempiäinen, Chenfeng Zhao, Robert T. Steinbock, Xingyu Liu, Zongtao Lin, Emily Zahn, Arabella L. Garcia, Matthew D. Weitzman, Benjamin A. Garcia
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-kdb28
 
Category: Materials Chemistry
,
Working Paper
, Title:

New RM734-like Fluid Ferroelectrics Enabled through Protecting Group Free Synthesis

, Authors: Calum Gibb, Richard Mandle
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-2zv1h
 
Category: Materials Chemistry
,
Working Paper
, Title:

An exact and ubiquitous condition for solid-state deracemization in vitro and in nature

, Authors: Leif-Thore Deck, Mercedeh Sadat Hosseinalipour, Marco Mazzotti
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-h5s4w
 
Category: Materials Science
,
Working Paper
, Title:

AIE-Armored Living Bacteriophage-DNA Bioconjugates for Targeting, Imaging, and Efficiently Elimination of Intracellular Bacterial Infection

, Authors: Jing Zhang, Xuewen He, Ben Zhong Tang
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-gw0xm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective N-terminal modification of peptides and proteins using acyl phosphates

, Authors: Laura Rodríguez Pérez, Thomas A. King, William Finnigan, Antonio Angelastro, William R. F. Goundry, Sabine L. Flitsch
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-jm6sb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Palladium Cluster-Organic Framework

, Authors: Xiyue Liu, James N. McPherson, Carl Emil Andersen, Mike S. B. Jørgensen, René Wugt Larsen, Fabrice Wilhelm, Andrei Rogalev, Christian Göb, Kasper Steen Pedersen
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-l2jq2
 
Category: Catalysis
,
Working Paper
, Title:

Iron-Catalyzed Asymmetric Csp3–H/Csp3–H Coupling：Improve the Chirality Induction by Mechanochemical Liquid-Assisted Grinding

, Authors: Ping Ying, Tao Ying, Hong Chen, Keyu Xiang, Weike Su, Jingbo Yu
Version undefined posted 05 September 2023
Posted
Sep 05, 2023
10.26434/chemrxiv-2023-hjsx5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DiffSeqMol: A Non-Autoregressive Diffusion-Based Approach for Molecular Sequence Generation and Optimization

, Authors: Zixu Wang, yangyang chen, Xiucai Ye
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-ltr9v-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploiting locality in FCIQMC for fast excitation generation

, Authors: Oskar Weser, Ali Alavi, Giovanni Li Manni
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-5b6k2-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sedimentation-based confinement of individual Giant Unilamellar Vesicles in microchamber arrays with a dynamically exchangeable outer medium

, Authors: Syed Kaabir Ali, Catherine Sella, Vadim Dilhas, Barbara Jacková, Marina Mariconti, Clara Gomez-Cruz, Laurent Thouin, Mathieu Morel, Damien Baigl, Ayako Yamada
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-prlgn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Probing the Chemical "Reactome" with High Throughput Experimentation Data

, Authors: Emma King-Smith, Simon Berritt, Louise Bernier, Xinjun Hou, Jacquelyn Klug-McLeod, Jason Mustakis, Neal Sach, Joseph Tucker, Qingyi Yang, Roger Howard, Alpha Lee
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2022-hjnmr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning

, Authors: Emma King-Smith, Felix A. Faber, Usa Reilly, Anton V. Sinitskiy, Qingyi Yang, Bo Liu, Dennis Hyek, Alpha A. Lee
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2022-7ddw5-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Machine learning-based peptide-spectrum match rescoring opens up the immunopeptidome

, Authors: Charlotte Adams, Kris Laukens, Wout Bittremieux, Kurt Boonen
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-h8b9n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MS2Mol: A transformer model for illuminating dark chemical space from mass spectra

, Authors: Thomas Butler, Abraham Frandsen, Rose Lightheart, Brian Bargh, Thomas Kerby, Kiana West, Joseph Davison, James Taylor, Christoph Krettler, TJ Bollerman, Gennady Voronov, Kevin Moon, Tobias Kind, Pieter Dorrestein, August Allen, Viswa Colluru, David Healey
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-vsmpx-v4
 
Category: Energy
,
Working Paper
, Title:

A layered organic cathode for high-energy, fast-charging, and long-lasting Li-ion batteries

, Authors: Tianyang Chen, Harish Banda, Jiande Wang, Julius Oppenheim, Alessandro Franceschi, Mircea Dinca
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-j91zf
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Bacterial natural product discovery by heterologous expression

, Authors: Adjo Kadjo, Alessandra Eustaquio
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-hrpvd
 
Category: Nanoscience
,
Working Paper
, Title:

Data-driven development of an oral lipid-based nanoparticle formulation of a hydrophobic drug

, Authors: Zeqing Bao, Fion Yung, Riley Hickman, Alán Aspuru-Guzik, Pauric Bannigan, Christine Allen
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-ch9t9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

, Authors: Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos Michaelides
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-h4czl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Virtual Screening for Promising Kinetic Stabilizers of Light Chains in Immunoglobulin Light Chain Amyloidosis Through Drug Repurposing

, Authors: Jonas Jeppesen, Casper Steinmann
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-b7jql
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Open-ComBind: Harnessing unlabeled data for improved binding pose prediction

, Authors: Andrew McNutt, David Koes
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-xjl84
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

EPR Spin Trapping of Nucleophilic and Radical Reactions at Colloidal Metal Chalcogenide Quantum Dot Surfaces

, Authors: Caroline Aschendorf, Mawuli Degbevi, Keaton Prather, Emily Tsui
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-ddzn9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Red light activatable chemo-optogenetic dimerization regulates cell apoptosis

, Authors: Xi Chen, Yue Zhou, Chengjian Zhou, Ziqi Zhou, Yan Zhang
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-4cjp3
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Additives Improve Selectivity of CO2 Photoelectrochemical Reduction over Gold Nanoparticles on Gallium Nitride

, Authors: Aisulu Aitbekova, Nicholas Watkins, Matthias Richter, Phillip Jahelka, Jonas Peters, Theodor Agapie, Harry Atwater
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-0bwdp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Red-light-activatable "AND gated" antitumor immunosuppressant

, Authors: Xi Chen, Ziqi Zhou, Yan Zhang, Simin Xia
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-x6kg1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Investigating the Interplay Between Spin-Vibrational Coupling and Blocking Temperature in Designing High-Performance Pseudo D5h Dy(III) Single Ion Magnets

, Authors: Sourav Dey, Tanu Sharma, Gopalan Rajaraman
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-nplbq
 
Category: Catalysis
,
Working Paper
, Title:

NiGraf: A new nickel-based molecularly doped metal for enhanced water electrolysis

, Authors: Mario Pagliaro, Maria V. Pagliaro, Rocco Caliandro, Cinzia Giannini, Rosaria Ciriminna, Alessandro Lavacchi
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-jzd4r
 
Category: Nanoscience
,
Working Paper
, Title:

BONAPARTE robot: improving the reproducibility and identifying critical parameters of the synthesis of gold nanoparticles

, Authors: Asen Dankov, Laurin Hensen, Mert Aydin, Namhyun Choi, Helene Giesler, Dennis Toker, Sebastian Schlücker, Roland Grzeschik
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-rpg77
 
Category: Materials Science
,
Working Paper
, Title:

Plasmonic group IV transition metal carbide interfaces for solar-driven desalination

, Authors: Matthew Margeson, Mark Atwood, Mita Dasog
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-chwlj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4

, Authors: Briséïs Mercadier, Samuel Coles, Mathieu Duttine, Christophe Legein, Monique Body, Olaf Borkiewicz, Oleg Lebedev, Benjamin Morgan, Christian Masquelier, Damien Dambournet
Version undefined posted 06 September 2023
Posted
Sep 06, 2023
10.26434/chemrxiv-2023-m4014-v2
 
Category: Energy
,
Working Paper
, Title:

Tailoring Performance of the LiNi0.8Mn0.1Co0.1O2 Cathode by Al2O3 and MoO3 artificial cathode electrolyte interphase (CEI) layers through plasma-enhanced atomic layer deposition (PEALD) Coating

, Authors: Zilong Zhuang, Vijaykumar Jadhav, Seyedeh Banitaba, Sanaz Khademolqorani, Dayakar Gandlar, Fuming Zhang, Daniel Tan
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-8lhws
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

ShinyTPs: Curating transformation products from text mining results

, Authors: Emma H. Palm, Parviel Chirsir, Jessy Krier, Paul A. Thiessen, Jian Zhang, Evan E. Bolton, Emma L. Schymanski
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-xm41h-v2
 
Category: Materials Science
,
Working Paper
, Title:

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

, Authors: Shaswat Mohanty, James Stevenson, Andrea Browning, Leif Jacobson, Karl Leswing, Mathew Halls, Mohammad Atif Faiz Afzal
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-4z2bw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

What is the nature of the uranium(III)-arene bond?

, Authors: Sabyasachi Roy Chowdhury, Conrad A. P. Goodwin, Bess Vlaisavljevich
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-tkbmd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-activity relationship studies of arylsulfoxides as reversible monoacylglycerol lipase inhibitors

, Authors: Ming Jiang, Mirjam Huizenga, Florian Mohr, Avand Amedi, Renze Bakker, Richard van der Berg, Hui Deng, Tom van der Wel, Constant van Boeckel, Mario van der Stelt
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-psxz5
 
Category: Catalysis
,
Working Paper
, Title:

Accelerated Exploration of Heterogeneous CO2 Hydrogenation Catalysts by Bayesian Optimized High-throughput and Automated Experimentation.

, Authors: Adrian Ramirez, Erwin Lam, Daniel Pacheco, Yuhui Hou, Hermann Tribukait, Loic Roch, Christophe Copéret, Paco Laveille
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-kmd91
 
Category: Nanoscience
,
Working Paper
, Title:

Optimizing Silver Nanowire Synthesis for Direct Ink Writing Applications: A Parametric Study

, Authors: Elif Sümeyye Cirit, Seda Aygul Akyuz, Volkan Can, Zeliha Cansu Canbek Ozdil
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-w3kpt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cutting Through the Noise: Extracting Dynamics from Ultrafast Spectra using Dynamic Mode Decomposition

, Authors: Cong Xu, Carlos Baiz
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-m8g96
 
Category: Energy
,
Working Paper
, Title:

Computational Discovery of Superior Vanadium Niobates-Based Cathode Materials for Next-Generation All-Solid-State Lithium-Ion Battery Applications

, Authors: Tanmoy Chakraborty, Bartomeu Monserrat, Alexandru Tănase, Richard I. Walton, Bora Karasulu
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-frllh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Relationships between Defectivity and Porosity in High Surface Area Porous Aromatic Frameworks

, Authors: Anthony Porath, Tony Lybrand, James Bour
Version undefined posted 07 September 2023
Posted
Sep 07, 2023
10.26434/chemrxiv-2023-lc6pn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atroposelective Total Synthesis of Cihunamide B

, Authors: Longhui Yu, Hugh Nakamura
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-ckw2n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Trimethyllysine reader proteins exhibit widespread charge-agnostic binding via different mechanisms to cationic and neutral ligands

, Authors: Christopher Travis, Kelsey Kean, Katherine Albanese, Hanne Henriksen, Joseph Treacy, Elaine Chao, Kendall Houk, Marcey Waters
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-2p4wq
 
Category: Materials Science
,
Review
, Title:

Generation of Thermodynamically Favorable Crystal Structures of Pb_{10-x}Cu_x(PO4)6O using Atom Combinatorics Approach

, Authors: Vaidish Sumaria, Takat B. Rawal, David Sommer, Jake Vikoren, Young Feng Li, Deeptanshu (Deep) Prasad
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-6bvbq
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-performance and chemically self-charging flexible aqueous zinc-ion batteries based on organic cathodes with Zn2+ and H+ storage

, Authors: Qi Liu, Xiuting Song, Haoqi Su, Xiaojuan Chen, Baozhu Yang, Huimin Zhang, Yiwen Lu, Qingyan Jiang
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-x6xkv-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Fate of ZnS:Mn quantum dots in Seine River water and seawater. Ecotoxicological effects on Chlorella Vulgaris microalgae

, Authors: Bingbing Deng, Rania Maaloul, Sophie Nowak, Yann Sivry, Claude Yéprémian, Souad Ammar, Fayna Mammeri, Roberta Brayner
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-cg61b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Activity-based sensing reveals elevated labile copper promotes liver aging via hepatic stem cell depletion

, Authors: Zhenxiang Zhao, Melissa Lucero, Shengzhang Su, Jiajie Jessica Xu, Jefferson Chan
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-m8nv4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Persistence on Quotient Spaces with G-invariant Covering for Structural Analysis

, Authors: Zhenghong Chen
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-6c3lk-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Three-Dimensional Covalent Organic Frameworks Constructed from Irregular Polyhedral Building Blocks

, Authors: Qianrong Fang, Jianhong Chang, Zeyue Zhang, Haorui Zheng, Hui Li, Jinquan Suo, Chunqing Ji, Fenqian Chen, Valentin Valtchev, Shilun Qiu, Junliang Sun
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-0h4zp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bifunctional Co0.75Fe0.25@C nanocomposite towards zero waste approach: Organic pollutants removal and OER electrocatalysis

, Authors: Sai Rashmi M., Sayali Patil, Akhila S., Velvita Duas, Akshaya Samal, Rupesh Devan, Manav Saxena
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-nss4q-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comparison of nanozymatic behavior of protein-protected gold and SiO2@gold nanoparticles

, Authors: Saeed Reza Hormozi Jangi
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-b8pxv
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Honeycomb Layered Frameworks with Metallophilic Bilayers

, Authors: Godwill Kanyolo, Titus Masese, Yoshinobu Miyazaki, Shintaro Tachibana, Chengchao Zhong, Yuki Orikasa, Tomohiro Saito
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-m6223-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Selective Arylation of Selenocysteine of Thioredoxin Reductase 1 by an Organogold Compound: Expanding the Tool-Box of Metal-Templated Reactions in Cancer Cells

, Authors: Lukas Skos, Claudia Schmidt, Sophie Thomas, Mihyun Park, Riccardo Bonsignore, Giorgia Del Favero, Thomas Mohr, Andrea Bileck, Christopher Gerner, Angela Casini, Samuel M. Meier-Menches
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-plbdr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Active Sites in Cr(III)-based Ethylene Polymerization Catalysts from Machine Learning-Supported XAS and EPR Spectroscopy

, Authors: Anton Ashuiev, Anna Giorgia Nobile, David Trummer, Daniel Klose, Sergey Guda, Olga V. Safonova, Christophe Copéret, Alexander Guda, Gunnar Jeschke
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-34wl2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Simplified Method for Theoretical Sum Frequency Generation Spectroscopy Calculation and Interpretation: the “pop model”

, Authors: Wanlin Chen, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Marie-Pierre Gaigeot
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-h06v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies

, Authors: Lavanya Kumar, Sibananda Gourisankar Dash, Katarina Leko, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-f7qzj
 
Category: Polymer Science
,
Working Paper
, Title:

A promising marriage between polymorphism and topochemistry: Synthesis of a polymer in two different secondary structures

, Authors: Javed Pathan, Haripriya Balan, Kana Sureshan
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-1bmbp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin Orbit Coupling Effects on The Excitonic Properties of Twisted Moiré Transition Metal Dichalcogenides

, Authors: Gautam Jha, Wei Li, Thomas Brumme, Thomas Heine
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-g6v5r
 
Category: Catalysis
,
Working Paper
, Title:

Dynamics of Ce-O bond energy upon formation of O vacancies

, Authors: Xuze Guan, Zhangyi Yao, Hao-xin Liu, Yonghui Liu, Rong Han, Lu Chen, Deniz Wong, Christian Schulz, Hiroyuki Asakura, Jie Zhang, Shusaku Hayama, Matthijs A. van Spronsen, Yifei Ren, Lun Zhang, Xinlian Su, Tsunehiro Tanaka, Yuzheng Guo, Chun-jiang Jia, Feng Ryan Wang
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-gsnp2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

, Authors: Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan Halborg Jensen
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-w93dm
 
Category: Catalysis
,
Working Paper
, Title:

Simplifying the Temporal Analysis of Products Reactor

, Authors: Lilliana Brandão, Eric High, Taek-Seung Kim, Christian Reece
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-d1wgj-v3
 
Category: Chemical Education
,
Working Paper
, Title:

Exploring the Use of ChatGPT as a Learning and Teaching Tool in Material Science and Nanotechnology Engineering Education

, Authors: Burcu Ünlütabak, Zeliha Cansu Canbek Ozdil, Elif Sümeyye Cirit
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-4d99t
 
Category: Catalysis
,
Working Paper
, Title:

Molecularly defined lubricant hydrocarbons from olefin metathesis

, Authors: Zachariah Berkson, Snædís Björgvinsdóttir, Alexander Barnes, Roland Riek, Roman Schowner, Michael Buchmeiser, Stephen Gibson, Gregory Price, Glenn Sunley, Christophe Copéret
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-jtvvr-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rotaxane-Like Dysprosium(III) Triiodide Single-Molecule Magnets with Tunable Air Stability and Record Energy Barrier

, Authors: Yan-Zhen Zheng, Wen-Jie Xu, Qian-Cheng Luo, Zi-Han Li, Yuan-Qi Zhai
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-vskk8
 
Category: Catalysis
,
Review
, Title:

Intelligent Materials such as Rare Earth Elements on High-tech Materials Engineering for Catalysis and Environmental Applications

, Authors: Mamadou Kalan DIALLO
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-c5lvb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed Regiodivergent Three Component Alkenylamination of Terminal Dienes with Alkyl and Aryl Amines

, Authors: Xiaoxiao Ma, Steven Malcolmson
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-h82bh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comment on ``Applicability of perturbed matrix method for charge transfer studies at bio/metallic interfaces: a case of azurin'' by O. Kontkanen, D. Biriukov and Z. Futera, Phys. Chem. Chem. Phys., 2023, 25, DOI: 10.1039/D3CP00197K

, Authors: Setare Sarhangi, Dmitry Matyushov
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-brmfm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Collision Induced Unfolding Reveals Disease-Associated Stability Shifts in Mitochondrial tRNAs

, Authors: Anna Anders, Elizabeth Tidwell, Varun Gadkari, Markos Koutmos, Brandon Ruotolo
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-44qm1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Minimalistic Cationic Scaffolds Exhibiting Excited State Intramolecular Proton Transfer (ESIPT), White Light Emission and Photo-click reactions

, Authors: Dibyajyoti Pathak, Naresh Aggarwal, Riya Gupta, K. V. Adarsh, Aasheesh Srivastava
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-nj64g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A potential barrier arises naturally between alternating - 1/3 and + 2/3 charge sequences: Implications for nuclear fusion

, Authors: Ray Walsh
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-m11qf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Artificial Peroxidase based on the Biotin-Streptavidin Technology that Rivals the Efficiency of Natural Peroxidases

, Authors: Manjistha Mukherjee, Valerie Waser, Nico V. Igareta, Alec H. Follmer, Roman P. jakob, Timm Maier, Dilbirin Üzümcü, Thomas R. Ward
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-s830k
 
Category: Polymer Science
,
Working Paper
, Title:

Microfluidically produced microcapsules with amphiphilic polymer conetwork shells

, Authors: Sara T. R. Velasquez, Andrea Belluati, Elena Tervoort, Iacopo Mattich, Brigitte Hertel, Sam Russell, Micael Gouveia, Clément Mugemana, André R. Studart, Nico Bruns
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-kmpmr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photosensitizer-Free Photoinduced Ground-State Triplet Carbene-Assisted Aryloxy Radical Generation via HAT

, Authors: Debasish Laha, Onkar S. Bankar, Balu S. Navale, Supriyo Santra, Dr. Debashree Ghosh, Dr. Ramakrishna G. Bhat
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-b005t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of N-acyl carbazoles, phenoxazines and acridines from cyclic diaryliodonium salts

, Authors: Nils Clamor, Mattis Damrath, Thomas Kuczmera, Daniel Duvinage, Boris Johannes Nachtsheim
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-cqfl6
 
Category: Catalysis
,
Working Paper
, Title:

Insight into the Reaction Mechanism and Deactivation during CO2-Assisted Propane ODH over VOx/TiO2 Catalysts: An Operando Spectroscopic Study

, Authors: Leon Schumacher, Kathrin Hofmann, Christian Hess
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-rnfrd
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Two-Dimensional Liquid Chromatography Tandem-Mass Spectrometry Untangles the Deep Metabolome of Marine Dissolved Organic Matter

, Authors: Stilianos Papadopoulos Lambidis, Tilman Schramm, Karoline Steuer-Lodd, Shane Farrell, Paolo Stincone, Robin Schmid, Irina Koester, Ralph Torres, Lihini Aluwihare, Carsten Simon, Daniel Petras
Version undefined posted 08 September 2023
Posted
Sep 08, 2023
10.26434/chemrxiv-2023-j1bxh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phospha-cyanines in their Ideal Polymethine State: Synthesis and Structure-Properties Relationships

, Authors: Alexandre Chemin, Iryna Knysh, Denis Ari, marie cordier, Thierry Roisnel, Boris Le Guennic, Muriel Hissler, Denis Jacquemin, Pierre-Antoine Bouit
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-l4g1v
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simplified Preservation of Equal Paths Spectroscopy

, Authors: Evgeny Nimerovsky, Abel Cherian Varkey, Myeongkyu Kim, Stefan Becker, Loren B. Andreas
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-75k23
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Zero-Field Splitting Parameters within Exact Two-Component Theory and Modern Density Functional Theory Using Seminumerical Integration

, Authors: Florian Bruder, Yannick J. Franzke, Christof Holzer, Florian Weigend
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-2kh59-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

E Pluribus Unum: Functional Aggregation of Cell-Free Proteins Enables Fungal Ice Nucleation

, Authors: Ralph Schwidetzky, Ingrid de Almeida Ribeiro, Nadine Bothen, Anna Backes, Arthur L. DeVries, Mischa Bonn, Janine Frhlich-Nowoisky, Valeria Molinero, Konrad Meister
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-63qfl-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Wall-slip effects on the Yield-stress fluid flows in the rigid and deformable channel

, Authors: Ashish Garg, Pranjal Prasad
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-l3knn
 
Category: Catalysis
,
Working Paper
, Title:

Room Temperature Electroreductive Carboxylation of Unactivated Alkyl Chlorides with CO2 Using a Ni(II) NNN-Pincer Complex. Towards Polyvinyl chloride (PVC) Upgrading

, Authors: Prasenjit Sarkar, Sandeep Dash, Jeanette Krause, Julien Panetier, Jianbing Jiang
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-bczdm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

New Genetically Engineered Derivatives of Antibacterial Darobac-tins Underpin their Potential for Antibiotic Development

, Authors: Carsten E. Seyfert, Alison V. Müller, Danica J. Walsh, Joy Birkelbach, Andreas M. Kany, Christoph Porten, Biao Yuan, Daniel Krug, Jennifer Herrmann, Thomas C. Marlovits, Anna K. H. Hirsch, Rolf Müller
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-24tmj
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Photoredox Carbobromination of Unactivated Alkenes with a-Bromocarbonyls via Mechanistically Distinct Radical-Addition Radical-Pairing Pathway

, Authors: Harshvardhan Singh, Raj Kumar Tak, Dhruba Poudel, Ramesh Giri
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-7dspf-v2
 
Category: Catalysis
,
Working Paper
, Title:

Phenoxythiazoline (FTz)–Cobalt(II) Precatalysts Enable C(sp2)–C(sp3) Bond– Formation for the Key Intermediate in the Synthesis of Afimetoran and Related Toll-like Receptor 7/8 (TLR7/8) Antagonists

, Authors: L. Reginald Mills, Francesca DiMare, David Gygi, Heejun Lee, Eric M. Simmons, Junho Kim, Steven R. Wisniewski, Paul J. Chirik
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-7631n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Regularized weighted sine least-squares spectral analysis for gas electron diffraction data

, Authors: Denis Tikhonov
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-qtn21-v3
 
Category: Energy
,
Working Paper
, Title:

Modeling lithium plating onset on porous graphite elec- trodes under fast charging with hierarchical multiphase porous electrode theory

, Authors: Huada Lian, Martin Bazant
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-wk00w-v3
 
Category: Catalysis
,
Working Paper
, Title:

The CatMath: An Online Predictive Platform for Thermal + Electrocatalysis

, Authors: Heng Liu, Hao Zheng, Zhenhe Jia, Binghui Zhou, Yan Liu, Xuelu Chen, Yajun Feng, Li Wei, Weijie Yang, Hao Li
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-bsft2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Highly Potent and Skin-Compatible Antimicrobial Coating via In Situ Self-Assembly of Copper Iodide Clusters

, Authors: Adrielle Xianwen Chen, Devina Krystel Ravichandran Beins, Yue Wang, He-Kuan Luo, Yi Yan Yang, Ning Li
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-1tfsg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polylysine-coated surfaces drive competition in chemical reaction networks to enable molecular information processing

, Authors: Aliye Hazal Koyuncu, Jacopo Movilli, Sevil Sahin, Dmitrii V. Kriukov, Jurriaan Huskens, Albert S. Y. Wong
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-pzqjr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spontaneous formation of magnetic-plasmonic liposomes with tunable optical and magnetic properties

, Authors: Jacopo Cardellini, Alessandro Surpi, Beatrice Muzzi, Valentina Pacciani, Claudia Innocenti, Claudio Sangregorio, Valentin Alek Dediu, Costanza Montis, Debora Berti
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-q6tf3
 
Category: Physical Chemistry
,
Working Paper
, Title:

DNA packaging and polycation length determine DNA susceptibility to free radical damage in condensed DNA

, Authors: Ehigbai Oikeh, Jesse Ziebarth, Daniel Kirchhoff, Yongmei Wang, Jason DeRouchey
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-s03tt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Singlet-to-Triplet Cross-Effect Dynamic Nuclear Polarization

, Authors: Zhehong Gan
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-q704t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating the photodynamics of trans-azobenzene with coupled trajectories

, Authors: Carlotta Pieroni, Eduarda Sangiogo Gil, Lea-Maria Ibele, Maurizio Persico, Giovanni Granucci, Federica Agostini
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-06wsj
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative Carbene Photocatalysis for B-Amino Ester Synthesis

, Authors: Nao Tanaka, Josh Zhu, Oniya Valencia, Cullen Schull, Karl Scheidt
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-s8f1m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stimulus-Induced Relief of Intentionally Incorporated Frustration Drives Refolding of a Water-Soluble Biomimetic Foldamer

, Authors: Hanne Henriksen, Adam Sowers, Christopher Travis, Troy Vulpis, Thomas Cope, Sarah Ouslander, Alexander Russell, Michel Gagne, Vojislava Pophristic, Zhiwei Liu, Marcey Waters
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-v4jq5
 
Category: Catalysis
,
Working Paper
, Title:

CatScore: A High-Efficiency Evaluation Metric for Asymmetric Catalyst Design

, Authors: Bing Yan, Kyunghyun Cho
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-g6t3m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nonlinear Dielectric Response of Dilute Protein Solutions

, Authors: Dmitry Matyushov
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-sbl1f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective and Biocompatible Detection of Acetylcholine with a Fluorous Potentiometric Laser-Induced Graphene Sensor

, Authors: Farbod Amirghasemi, Abdulrahman Al-Shami, Kara Ushijima, Maral P. S. Mousavi
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-0lsf4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Mediated Hydrogen Atom Transfer Enabling General Catalytic Hydrofunctionalization of Olefins

, Authors: Jun-Jie Wang, He Huang, Han-Li Sun, Fan Yang, Rong Zhu
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-lx165
 
Category: Polymer Science
,
Working Paper
, Title:

A machine learning approach to designing tough and degradable polyamides based on multiblock structures

, Authors: Yoshifumi Amamoto, Chie Koganemaru, Ken Kojio, Atsushi Takahara, Sayoko Yamamoto, Kazuki Okazawa, Yuta Tsuji, Toshimitsu Aritake, Kei Terayama
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-jm387
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of HILIC-MS/MS method for acyl-CoAs covering short- to long-chain species in a single analytical run

, Authors: Madhulika Singh, Ligia Akemi Kiyuna, Christoff Odendaal, Barbara M. Bakker, Amy C Harms, Thomas Hankemeier
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-h0w52
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Synergistic Application of Molecular Docking and Machine Learning for Improved Protein-Ligand Binding Pose Prediction

, Authors: He Yang, Hongrui Lin, Yannan Yuan, Yaqi Li, Rongfeng Zou, Gengmo Zhou, Linfeng Zhang, Hang Zheng
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-gp9ph
 
Category: Catalysis
,
Working Paper
, Title:

Engineering Pt-Pt coordination environment to enhance the four-electron oxygen reduction reaction

, Authors: Sushila Marlow, Matthew T. Darby, Ruoyu Xu, Liqun Kang, Hao Gu, Bolun Wang, Christopher S. Allen, Hiroyuki Asakura, Michail Stamatakis, Feng Ryan Wang
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-hbk8d
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of an Iron(II) Bipyridine Redox-Active Polymer

, Authors: Adolfo I. B. Romo, Joaquin Rodriguez-Lopez
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-r83gv
 
Category: Physical Chemistry
,
Working Paper
, Title:

The periodicity of nuclear magnetic moments and nucleon binding energies in light nuclides: Implications for nuclear structure

, Authors: Ray Walsh
Version undefined posted 11 September 2023
Posted
Sep 11, 2023
10.26434/chemrxiv-2023-k335p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

, Authors: Murat Kılıç, Polydefkis Diamantis, Sophia K. Johnson, Oliver Toth, Ursula Rothlisberger
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-9djz2-v2
 
Category: Materials Science
,
Review
, Title:

Raman Spectroscopy of the Iron Oxides in the Form of Minerals, Particles and Nanoparticles

, Authors: Amelia Carolina Sparavigna
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-22kh4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

EnzyKR: A Chirality-Aware Deep Learning Model for Predicting the Outcomes of the Hydrolase-Catalyzed Kinetic Resolution

, Authors: Xinchun Ran, Yaoyukun Jiang, Qianzhen Shao, Zhongyue J. Yang
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-1sdkl-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermomechanical properties of two-dimensional covalent organic frameworks studied by machine-learning molecular dynamics

, Authors: Jin Zhang, Bing Wang, Penghua Ying
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-4kxmh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Second Order Saddle Points Dictate the Products of Electrocyclic Reactions

, Authors: Amir Mirzanejad, Lukas Muechler
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-grc74-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DockOpt: A Tool for Automatic Optimization of Docking Models

, Authors: Ian Knight, Khanh Tang, Olivier Mailhot, John Irwin
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-6h2c9-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Development and Mechanistic Study of an Iron-Catalyzed Intramolecular Nitroso Ene Reaction of Nitroarenes

, Authors: Van Vu, Jair Powell, Russell Ford, Pooja Patel, Tom Driver
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-dl4pw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Spy1-activated Cyclin Dependent Kinase 2 Shows Reduced Affinity for Current Synthetic Small Molecule Inhibitors of the CDK2-Cyclin Complex

, Authors: Daniel Meister, John Hayward, Bre-Anne Fifield, Lisa Porter, John Trant
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-kzgfb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solution-driven processing of calcium sulfate: the mechanism of the reversible transformation of gypsum to bassanite in brines

, Authors: Tomasz Stawski, Stephanos Karafiludis, Carlos Pimentel, German Montes Hernandez, Zdravko Kochovski, Ralf Bienert, Karin Weimann, Franziska Emmerling, Ernesto Scoppola, Alexander Van Driessche
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-g9vv5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Improved Prediction of Reaction Kinetics for Amine Absorbent-based Carbon Capture using Reactive Site-based Transition State Conformer Search Method

, Authors: Qilei Liu, Sheng Xiang, Jian Du, Qingwei Meng, Lei Zhang
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-8blq5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of substituted benzylboronates by light promoted homologation of boronic acids with N-sulfonylhydrazones

, Authors: Álvaro Valdés-Maqueda, Lucía López, Manuel Plaza, Carlos Valdés
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-qjw9z
 
Category: Analytical Chemistry
,
Review
, Title:

Extracellular Vesicles lysis: a guide for the release of biomarkers to be used in cancer diagnostics

, Authors: Sabrina Romanò, Stefano Cinti
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-fh1l7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Potent activity of Metal-Organic Framework nanoparticles loaded by hydrophobic natural products via one-pot synthetic method against pancreatic cancers

, Authors: Arivn Eskandari, Yang Wang, Ross Stewart Forgan
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-mhb04
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Phosphonium-substituted Diphosphaindenylide (PPI): Exploration of Biradical Character and Ligand Properties

, Authors: Peter Coburger, Clara Schweinzer, Moritz Scharnhölz
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-296cq
 
Category: Catalysis
,
Working Paper
, Title:

Deposited PtGe clusters as active and durable catalysts for CO oxidation

, Authors: Andoni Ugartemendia Biurrun, Jose M. Mercero, Abel de Cózar, Marko M. Melander, Jaakko Akola, Elisa Jimenez-Izal
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-lfws6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PhotoCat: An Artificial Intelligence-Driven Synthesis Planning Platform for Photocatalysis

, Authors: Jiangcheng Xu, An Su, Panyi Huang, Wenbo Yu, Kui Du, Zhidan Fan, Bin Sun, Zhicheng Zhong, Can Jin, Weike Su
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-cc43d-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

, Authors: Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-hk8zn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Joint Semi-Supervised Variational Autoencoder and Transfer Learning Model for Designing Molecular Transition Metal Complexes

, Authors: Zhi-Hang Lee, Yu-Ting Chen, Hao-Ting Chang, Tzuhsiung Yang
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-0rx36-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Creating Glassy States of Dicarboxylate-bridged Coordination Polymers

, Authors: Zeyu FAN, Yong-Sheng Wei, Chinmoy Das, Kazuyoshi Kanamori, Hiroki Yamada, Koji ohara, Satoshi Horike
Version undefined posted 12 September 2023
Posted
Sep 12, 2023
10.26434/chemrxiv-2023-g7h7t
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Stable Radical Anion of Quinoxalin-2(1H)-one in Aerial Dioxygen Activation under Wet-Condition

, Authors: Sudip Sau, Sathi Sahoo, Anupam Manna, Prasenjit Mal
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-jjn1s
 
Category: Materials Chemistry
,
Working Paper
, Title:

Non-classical crystallization pathway of transition metal phosphate compounds

, Authors: Stephanos Karafiludis, Zdravko Kochovski, Ernesto Scoppola, Anika Retzmann, Vasile-Dan Hodoroaba, Johan ten Elshof, Franziska Emmerling, Tomasz Stawski
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-dj2wg
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Intermolecular Interactions, Solute Descriptors, and Partition Properties of Neutral Per- and Polyfluoroalkyl Substances (PFAS)

, Authors: Satoshi Endo
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-dsvqg
 
Category: Chemical Education
,
Working Paper
, Title:

Using generative artificial intelligence in chemistry education research: prioritizing ethical use and accessibility

, Authors: Jacky M. Deng, Zahra Lalani, Lauren A. McDermaid, Alisha R. Szozda
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-24zfl-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fine Tuning of the Photoacoustic Generation Efficiency by Aggregation-Caused Quenching and Excitation Energy Transfer in Bodipy-Labeled Polylactide Nanoparticles

, Authors: Jean-Baptiste BODIN, Clément LINGER, Jérôme GATEAU, Théo BEGUIN, Théotim LUCAS, Laurence MOINE, David CHAPRON, Minh-Huong HA-THI, Anam FATIMA, Gilles CLAVIER, Nicolas TSAPIS, Rachel MÉALLET
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-qlh8j
 
Category: Polymer Science
,
Working Paper
, Title:

Enhancing Stability and Efficacy of Trichoderma Bio-Control Agents through Layer-by-Layer Encapsulation for Sustainable Plant Protection

, Authors: Kaja Borup Løvschall, Sara T. R. Velasquez, Beata Kowalska, Magdalena Ptaszek, Anna Jarecka, Magdalena Szczech, Frederik R. Wurm
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-k704b
 
Category: Inorganic Chemistry
,
Review
, Title:

Ligand-Enforced Geometries and Associated Reactivity in P-Block Compounds

, Authors: Tyler Hannah, Saurabh Chitnis
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-sdl91-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Carbon Black Dispersing Agents based on Fully Hydrophilic Poly(N-Vinylamide): Surface Adsorption via Selective Interactions

, Authors: Pascal M. Jeschenko, Jens Köhler, Marcus Lantzius-Beninga, Martin Möller
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-0jfnj
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Introducing Weakly Ligated Tris(trifluoromethyl)copper

, Authors: Vladimir Motornov, Martin Procházka, Xavi Ribas, Petr Slavíček, Blanka Klepetářová, Petr Beier
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-rmf57
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transition metal free continuous flow synthesis of 2,5-diaryl furans: access to medicinal building blocks and optoelectronic materials

, Authors: Helena Grantham, Robert Lee, Grzegorz Wardas, Jai-Ram Mistry, Mark Elsegood, Iain Wright, Gareth Pritchard, Marc Kimber
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-31ctw
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Gold-promoted biocompatible selenium arylation of small molecules, peptides, and proteins

, Authors: Douglas Nakahata, Ioannis Kanavos, Maria Zubiria-Ulacia, Alex Inague, Luca Salassa, Ryszard Lobinski, Sayuri Miyamoto, Jon Matxain, Luisa Ronga, Raphael de Paiva
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-rscrk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Spontaneous and Selective Macrocyclization in Nitroaldol Reaction Systems

, Authors: Yunchuan Qi, Mubarak Ayinla, Stephen Clifford, Olof Ramström
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-cstwn
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Enantioselective Decarboxylative Acylation: Rapid, Modular Access to a-Amino Ketones

, Authors: Yang Gao, phil baran
Version undefined posted 13 September 2023
Posted
Sep 13, 2023
10.26434/chemrxiv-2023-lb32d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Chemical Bond in the Di-Atomics, HX, where X = F,O,N,C,B,Be: Orbital Exchange Calculations

, Authors: Paul Merrithew
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-c13md-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The quantum mechanical particle-in-a-box experiment- A revisit using NMR spectroscopy.

, Authors: Maram Kiran, Krish Krishnan
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-tf7zq
 
Category: Polymer Science
,
Working Paper
, Title:

Polymer-assisted microcontact printing: Using a tailor-made polydimethylsiloxane (PDMS) stamp for precise patterning of rough surfaces

, Authors: Nazim Pallab, Stefan Reinicke, Johannes Gurke, Rainer Rihm, Sergio Kogikoski Jr., Matthias Hartlieb, Martin Reifarth
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-pf1kh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Coupling of phthalocyanines with plasmonic gold nanoparticles by click chemistry for an enhanced singlet oxygen based photoelectrochemical sensing

, Authors: Shahid Ullah Khan, Refilwe Matshitse, Rituraj Borah, Manjunatha Nemakal, Ekaterina O. Moiseeva, Tatiana Dubinina, Tebello Nyokong, Sammy Verbruggen, Karolien De Wael
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-3zhx3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Azobenzenes can achieve near-infrared photocontrol in biological systems, with quantitative Z→E photoisomerization, via singlet manifold photoredox

, Authors: Benedikt Baumgartner, Viktorija Glembockyte, Robert Mayer, Alberto Gonzalez-Hernandez, Robert Kindler, Abha Valavalkar, Alexander Wiegand, Adrian Müller-Deku, Lutz Grubert, Florian Steiner, Christoph Gross, Martin Reynders, Vincent Grenier, Johannes Broichhagen, Stefan Hecht, Philip Tinnefeld, Armin Ofial, Benjamin Dietzek-Ivanšic, Joshua Levitz, Oliver Thorn-Seshold
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-37sv4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

ArI(NTf)2: The boundary of oxidative capacity for ArIL2?

, Authors: Lachlan Barwise, Jason Bennetts, Jason Dutton
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-slnrf
 
Category: Nanoscience
,
Working Paper
, Title:

Driving Micro-Objects Using Optical Force due to Photoemission

, Authors: Syoji Ito, Takayuki Nanno, Takahiro Kaji, Mamoru Tamura, Takuya Iida, Hiroshi Miyasaka
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-gvnpg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Kinetic model of the glutamate neuron-astrocytic system. N-acetylaspartylglutamate and glutamate carboxypeptidase

, Authors: Sergey Varfolomeev, Valeriy Bykov, Svetlana Tsybenova
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-7r957
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Strain-dependent Enantioselectivity in Mechanochemically Coupled Catalytic Hydrogenation

, Authors: Xujun Zheng, Chun-Yu Chiou, Robert O'Neill, Chenghao Duan, Yichen Yu, Jack Malek, Roman Boulatov, Stephen Craig, Ross Widenhoefer
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-vt45d
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Metal-induced Enhancement of Tetrel Bonding. The Case of C···X–IrIII (X = Cl, Br) Tetrel Bond Involving sigma-(Carbon)-Hole Donating Methyl Group

, Authors: Mikhail Gusak, Mikhail Kinzhalov, Antonio Frontera, Nadezhda Bokach, Vadim Kukushkin
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-c118j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

, Authors: Candide Champion, René Gall, Benjamin Ries, Salomé R. Rieder, Emilia P. Barros, Sereina Riniker
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-kfh2s-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Why Yttrium Hexaboride Exhibits a Much Higher Superconducting Tc than Near-Identical Lanthanum Hexaboride

, Authors: Robert Lavroff, Julen Munarriz, Claire Dickerson, Francisco Munoz, Anastassia Alexandrova
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-4c415-v2
 
Category: Materials Science
,
Working Paper
, Title:

Contrast Mechanism of Osmium Staining in Electron Microscopy of Biological Tissues

, Authors: Ruiyu Li, Gregg Wildenberg, Kevin Boergens, Yingjie Yang, Kassandra Weber, Janek Rieger, Ashley Arcidiacono, Robert Klie, Narayanan Kasthuri, Sarah B. King
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-scskq-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Transfer Hydrogenation Approach to Activity-Based Sensing of Formate in Living Cells

, Authors: Steven Crossley, Logan Tenney, Vanha Pham, Xiao Xie, Michelle Zhao, Christopher Chang
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-7sw0t-v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Deoxygenative Coupling of CO with a Tetrametallic Magnesium Hydride Complex

, Authors: Wenbang Yang, Andrew White, Mark Crimmin
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-rpg9l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A neural network with embedded stoichiometry and thermodynamics for learning kinetics from reactor data

, Authors: Tim Kircher, Felix Döppel, Martin Votsmeier
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-rpr35
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials

, Authors: Pascal Hogan-Lamarre, Yi Luo, Robert Bücker, R. J. Dwayne Miller, Xiaodong Zou
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-fd6l9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Are unlicensed feline coronavirus antiviral compounds GS-441524 and GC376 what they claim to be? A qualitative and quantitative analysis.

, Authors: Aidan Mulligan, Megan Browning
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-jjwj7
 
Category: Catalysis
,
Working Paper
, Title:

Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates

, Authors: Bjarne Kreitz, Katrin Blöndal, Kirk Badger, Richard H. West, C. Franklin Goldsmith
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-vsmbm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrochemical Anion Sensing in Conductive Porous Manifolds

, Authors: Jiawei Huang, Kelsie Heffernan, Tekalign Debela, Checkers Marshall, Audrey Davenport, Jacob McKenzie, Meikun Shen, Shujin Hou, James Mitchell, Kasinath Ojha, Christopher Hendon, Carl Brozek
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-1mwn2
 
Category: Nanoscience
,
Review
, Title:

Perspectives on dual-purpose functional nanomaterials for detecting and removing fluoride ion from environmental water

, Authors: Sukhvinder Dhiman, Arun Kumar Solanki, Kritika Nag, Govindasamy Jayamurugan
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-klzq3-v2
 
Category: Energy
,
Working Paper
, Title:

Turning On TTA: Aggregation-Induced Energy Landscape Modification

, Authors: Colette Sullivan, Lea Nienhaus
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-4cd6s-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electron Withdrawing meso-Substituents Turn-on Magneto-Optical Activity in Porphyrins

, Authors: Emigdio Turner, Trong-Nhan Pham, Samuel Smith, Kaytlin Ward, Joel Rosenthal, Jeffrey Rack
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-7s0l8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pressure-Induced Amidine Formation via Side-Chain Polymerization in a Charge-Transfer Cocrystal

, Authors: Samuel Dunning, Wan Si Tang, Bo Chen, Li Zhu, George Cody, Stella Chariton, Vitali Prakapenka, Timothy Strobel
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-xsg7n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Lasso Peptides: Exploring the Folding Landscape of Nature’s Smallest Interlocked Motifs

, Authors: Gabriel da Hora, Myongin Oh, Marcus Mifflin, Lori Digal, Andrew Roberts, Jessica Swanson
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-7pglw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation

, Authors: Murat Kılıç, Bernd Ensing
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-lng5h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Implementation of Machine Learning-Based System for Early Diagnosis of Feline Mammary Carcinomas through Blood Metabolite Profiling

, Authors: Vidhi Kulkarni, Igor Tsigelny, Valentina Kouznetsova
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-g2vbk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structure and stability of core-shell Cu-Pt nanoparticles for catalytic applications

, Authors: Alexandre C. Foucher, Daniel J. Rosen, Lucy K. Decker, Robert J. Macfarlane, Christopher B. Murray, Eric A. Stach, Frances M. Ross
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-fq6p4
 
Category: Catalysis
,
Working Paper
, Title:

Ultra-Low Loaded Platinum Bonded Hexagonal Boron Nitride as Stable Electrocatalyst for Hydrogen Generation

, Authors: Narayanan Tharangattu Narayanan, Rayantan Sadhukhan, Amar Kumar, Ponnappa K. Prasanna, Anku Guha, Raul Arenal, Sudip Chakraborty
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-52ppc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Manipulating Stereoselectivity of Parahydrogen Addition to Acetylene to Unravel Interconversion of Ethylene Nuclear Spin Isomers

, Authors: Sergey V. Sviyazov, Simon V. Babenko, Ivan V. Skovpin, Larisa M. Kovtunova, Nikita V. Chukanov, Alexander Yu. Stakheev, Dudari B. Burueva, Igor V. Koptyug
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-s7frj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Prediction of Protein B-factor Profiles based on Bidirectional Long Short-Term Memory Network

, Authors: Qianqian Wang, Xiongjie Xiao, Zhiwei Miao, Xu Zhang, Bin Jiang, Maili Liu
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-59cp5
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Synthesis of Unnatural Amino Acids Embedding 5- and 6-Membered Heteroaromatics

, Authors: Elena Bombonato, Valerio Fasano, Daniel Pecorari, Luca Fornasari, Massimo Marcaccio, Paolo Ronchi
Version undefined posted 14 September 2023
Posted
Sep 14, 2023
10.26434/chemrxiv-2023-nps5t-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

An Explainable Classification Framework for Determining and Understanding the Extraction Suitability

, Authors: Jianping Li, Reid C. Van Lehn, Christos T. Maravelias
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-srp4z
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ring-Expansion and Desulfurisation of Thiophenes with an Aluminium(I) Reagent

, Authors: Jacob McMullen, Andrew White, Mark Crimmin
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-rd5jj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atom Transfer Radical Addition to Alkenes using Fukuzumi Photocatalyst for Regioselective Functionalization of Quinoxalin-2(1H)-ones

, Authors: Buddhadeb Pal, Sathi Sahoo, Prasenjit Mal
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-swlfz
 
Category: Materials Science
,
Working Paper
, Title:

Sampling real-time atomic dynamics in metal nanoparticles by combining experiments, simulations, and machine learning

, Authors: Matteo Cioni, Massimo Delle Piane, Daniela Polino, Daniele Rapetti, Martina Crippa, Ece Arslan Irmak, Sandra Van Aert, Sara Bals, Giovanni Maria Pavan
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-fx3g2-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isolation and structure determination of new neolignans and cabagranin D, an unusual meroterpenoid from Piper cabagranum

, Authors: Celso de Oliveira Jr., Zachary D. Ledvina, Michael D. Leonard, Samuel Odoh, Craig D. Dodson, Christopher S. Jeffrey
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-rb8r3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structural Tuning of β-Enamino Diketones: Exploration of Solution and Crystalline State Photochromism

, Authors: Kiran B. Manjappa, Ding Yah Yang, Sheng-Chieh Fan
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-fmz7q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

ChemBERTa-2: Fine-Tuning for Molecule’s HIV Replication Inhibition Prediction

, Authors: Sylwia Nowakowska
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-b57vx
 
Category: Catalysis
,
Working Paper
, Title:

Proton-exchange membrane fuel cell design for in-situ depth-sensitive X-ray absorption spectroscopy

, Authors: Michal Ronovský, Mila Myllymaki, Yves Watier, Pieter Glatzel, Peter Strasser, Alex Martinez Bonastre, Jakub Drnec
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-dwd6b
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Process-performance of solid sorbents for Direct Air Capture (DAC) of CO2 in optimized temperature-vacuum swing adsorption (TVSA) cycles

, Authors: Bhubesh Murugappan Balasubramaniam, Phuc-Tien Thierry, Samuel Lethier, Veronique Pugnet, Philip Llewellyn, Arvind Rajendran
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-sb6nk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Click, Lock & Dye: a chromogenic handle for selective cysteine modification

, Authors: Yong Hua, Zhi Zou, Alessandro Prescimone, Thomas R. Ward, Marcel Mayor, Valentin Köhler
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-83gph
 
Category: Energy
,
Working Paper
, Title:

A machine learning framework for remaining useful lifetime prediction of li-ion batteries using diverse neural networks

, Authors: Junghwan Lee, Huanli Sun, Yongshan Liu, Xue Li
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-6kq29-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hypersensitive Inhibition of Organocatalysts by Halide Salts

, Authors: Teppo Leino, Dimitris Noutsias, Kaisa Helttunen, Jani Moilanen, Eeki Tarkkonen, Elina Kalenius, Anniina Kiesilä, Petri Pihko
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-5wl4k-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Kinetic Fractionation of Antimony Isotopes during Reduction by Sulfide

, Authors: Hannah J. Veldhuizen, Joel S. MacKinney, Thomas M. Johnson
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-fx8j3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Pseudo-equilibrium equations for calcium phosphate precipitation with multi-unit particles

, Authors: Tian-Lan ZHANG
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-004rm-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Integration of Computational and Experimental Techniques for the Discovery of SARS-CoV-2 PLpro Covalent Inhibitors

, Authors: Ho Ying Huang, Sharon Pinus, Xiao Cong Zhang, Guanyu Wang, Andrés M Rueda, Yaouba Souaibou, Solène Huck, Mitchell Huot, Danielle Vlaho, Joshua Pottel, Felipe Venegas, Zhuoqun Lu, Christopher Hennecker, Julia Stille, Jevgenijs Tjutrins, Caitlin Miron, Anne Labarre, Jessica Plescia, Mihai Burai-Patrascu, Anthony Mittermaier, Nicolas Moitessier
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-r0v7t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

1b1 splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation

, Authors: Vinícius Wilian D. Cruzeiro, Diptarka Hait, Jacqueline Shea, Edward G. Hohenstein, Todd J. Martinez
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-5jvl5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Why non-heme iron halogenases do not fluorinate C-H bonds: a computational investigation

, Authors: Vyshnavi Vennelakanti, Grace Li, Heather Kulik
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-v4p8q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Halogen Bonding and Mechanochemistry Combined: Synthesis, Characterization, and Application of N-Iodosaccharin Pyridine Complexes

, Authors: Christian Schumacher, Khai-Nghi Truong, Jas S. Ward, Anssi Rajala, Elias Lassila, Carsten Bolm, Kari Rissanen
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-q638p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cross-linked DNA with carbazole pseudo-nucleoside enables potent inhibition of the cancer DNA- and RNA-mutating enzyme APOBEC3A

, Authors: Harikrishnan Kurup, Stefan Harjes, Yongdong Su, Thomas Hall, Geoffrey Jameson, Elena Harjes, Vyacheslav Filichev
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-84kwb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO

, Authors: Isuru Ariyarathna, Yeongsu Cho, Chenru Duan, Heather Kulik
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-p9w5c
 
Category: Catalysis
,
Working Paper
, Title:

Gas Evolution as a Tool to study Reaction Kinetics under Biomimetic Conditions

, Authors: Eva Meeus, Pieter Laan, Rens Ham, Bas de Bruin, Joost Reek
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-lfnlp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Effect of Apical Ligands, Substituents and Oxidation States on the Electronic Structure of Co(III) Corrolates

, Authors: Nicolas Neuman
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-75f22-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Strain-promoted cycloadditions in lipid bilayers triggered by liposome fusion

, Authors: Coline Jumeaux, Christopher Spicer, Patrick Charchar, Philip Howes, Margaret Holme, Li Ma, Nicholas Rose, Harunur Rashid, Irene Yarovsky, Molly Stevens
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-z90vv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mixed light photoperiod and biocide pollution affect lipid profiles of periphyton communities in freshwater ecosystems

, Authors: Nicolas Mazzella, Romain Vrba, Aurélie Moreira, Nicolas Creusot, Mélissa Eon, Débora Millan-Navarro, Isabelle Lavoie, Soizic Morin
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-tdk1l-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu-catalyzed Asymmetric Alkylation for Chiral Unnatural α-Substituted α-Amino Acids of Phallotoxins

, Authors: Guodu Liu, Lin Fan, Jiashan Li, Xinlong Yan, Zongwei Li, Yang Wang, Le Pan
Version undefined posted 15 September 2023
Posted
Sep 15, 2023
10.26434/chemrxiv-2023-2hmk9
 
Category: Catalysis
,
Working Paper
, Title:

A Co(TAML)-Based Artificial Metalloenzyme for Asymmetric Radical-Type Oxygen Atom Transfer Catalysis

, Authors: Eva Meeus, Nico Igareta, Iori Morita, Thomas Ward, Bas de Bruin, Joost Reek
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-02vtn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Base Pairing Properties of Platinum(II) Nucleosides Based on Uracil

, Authors: Maria Inês Leitão, Giulia Orsini, Fernanda Murtinheira, Clara Gomes, Federico Herrera, Ana Petronilho
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2022-6k01r-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

, Authors: Xiliang Lian, Mathieu Salanne
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-s9hjs-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon

, Authors: Igor Rončević, Freddie J. Leslie, Max Rossmannek, Ivano Tavernelli, Leo Gross, Harry L. Anderson
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-8kc5t-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dual photoresponsive & water-triggered nitric oxide releasing materials based on rhodium-based metal-organic polyhedra

, Authors: Francisco J. Carmona, Thiago Negrão Chuba, Eli Sánchez-González, Jenny Pirillo, Yuh Hijikata, Shuhei Furukawa
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-n72r8-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Pulsatile pressure enhanced rapid water transport through flexible graphene nano/Angstrom-size channels: A continuum modelling approach using the micro-structure of nanoconfined water

, Authors: Ashish Garg
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-hlw5q-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking

, Authors: Sander Borgmans, Sven M.J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-nl8r3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rapid building block-economic synthesis of long, multi-O-GalNAcylated MUC5AC tandem repeat peptides

, Authors: Arseniy Galashov, Ekaterina Kazakova, Christian Stieger, Christian Hackenberger, Oliver Seitz
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-jg9vn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Introducing N-X Anomeric Amides: Powerful Electrophilic Halogenation Reagents

, Authors: Yu Wang, Cheng Bi, Yu Kawamata, Lauren Grant, Lacey Samp, Paul Richardson, Shasha Zhang, Kaid Harper, Maximilian Palkowitz, Aris Vasilopolous, Michael Collins, Martins Oderinde, Chet Tyrol, Doris Chen, Erik LaChapelle, Jennifer Qiao, Phil Baran
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-z15zd
 
Category: Materials Science
,
Working Paper
, Title:

Zinc-Imidazolate Films as an All-Dry Resist Technology

, Authors: Peter Corkery, Kayley Waltz, Patrick Eckhert, Mueed Ahmad, Andrea Kraetz, Yurun Miao, Dennis T. Lee, Mohammed K. Abdel-Rahman, Yucheng Lan, Paul Haghi-Ashtiani, Aaron Stein, J. Anibal Boscoboinik, Michael Tsapatsis, D. Howard Fairbrother
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-sl35t
 
Category: Materials Chemistry
,
Working Paper
, Title:

Design of phenanthroline and diindolocarbazole based emitter for efficient upconversion of triplet excitons by improving rISC

, Authors: Atul Chaskar, Gokul Ganesan, Farah Ansari, Vipin Kumar, Yi-Ting Chen, Guan-Yu Su, Prabhakar Chetti, Chih-Hao Chan
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-zdpcs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ligand Steric Profile Tunes the Reactivity of Indium Phosphide Clusters

, Authors: Soren Sandeno, Kyle Schnitzenbaumer, Sebastian Krajewski, Ryan Beck, Dylan Ladd, Kelsey Levine, Damara Dayton, Michael Toney, Xiaosong Li, Werner Kaminsky, Brandi Cossairt
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-555vg
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Mathias Dolci, Yuyang Wang, Sjoerd W. Nooteboom, Paul E.D. Soto Rodriguez, Samuel Sanchez, Lorenzo Albertazzi, Peter Zijlstra
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-xxn7s-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Combining Donor Strength and Oxidative Stability in Scorpionates: A Strongly Donating Fluorinated Mesoionic Tris(imidazol-5-ylidene)borate Ligand

, Authors: Joseph Scott, Joseph Schneider, Eyob Tewelde, Joel Gardner, Sophie Anferov, Alex Filatov, John Anderson
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-vgz1r
 
Category: Materials Science
,
Working Paper
, Title:

Manganese oxide-based micromotors for efficient removal of organic pollutants

, Authors: Shahid Ullah Khan, Muhammad Safdar, Janne Janis
Version undefined posted 18 September 2023
Posted
Sep 18, 2023
10.26434/chemrxiv-2023-q0kwz
 
Category: Chemical Education
,
Working Paper
, Title:

Results of a Three-Year Survey on the Implementation of Research Data Management and the Electronic Laboratory Notebook (ELN) Chemotion in an Advanced Inorganic Lab Course

, Authors: Fabian Fink, Alexander Hoffmann, Sonja Herres-Pawlis
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-09ljg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Aleutianamine

, Authors: Hao Yu, Zachary Sercel, Samir Rezgui, Jonathan Farhi, Scott Virgil, Brian Stoltz
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-2fs8n
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Unfolding Potential of Click Chemistry in Bioconjugation: A Review

, Authors: Fathima Shadin P
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-214k8
 
Category: Materials Science
,
Working Paper
, Title:

Reaction Mechanism of Hydrogen Generation and Nitrogen Fixation at Carbon Nitride/Double Perovskite Heterojunctions

, Authors: Lorenzo Malavasi, Costanza Tedesco, Antonella Profumo, Andrea Speltini, Francesca Merlo, Edoardo Mosconi, Filippo De Angelis, Waldemar Kaiser, Asma Alothman, Andrea Listorti, Silvia Colella, Luca Gregori, Michele Saba, Angelica Simbula, Federico Pitzalis
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-sbrrv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep interactome learning for de novo drug design

, Authors: Kenneth Atz, Leandro Cotos Muñoz, Clemens Isert, Maria Håkansson, Dorota Focht, David F. Nippa, Mattis Hilleke, Michael Iff, Jann Ledergerber, Carl C. G. Schiebroek, Jan A. Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-cbq9k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Planar Cationic Imine Radical Iodide Charge Transfer Complexes: Key Intermediates for Iodine-(co)catalyzed Homogenous Asymmetric Hydrogenation of N-Arylimines

, Authors: Liuqun Gu
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-b0z73
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic Semi-Hydrogenation of Terminal Alkynes using Ligand-Based Transfer of Protons and Electrons

, Authors: Maia Czaikowski, Sophie Anferov, Alex Tascher, John Anderson
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-pv443
 
Category: Catalysis
,
Working Paper
, Title:

Highly Enantioselective 6π Photoelectrocyclizations Engineered by Hydrogen-Bonding

, Authors: Wesley Swords, Hanna Lee, Yerin Park, Franco Llamas, Kazimer Skubi, Jiyong Park, Mu-Hyun Baik, Tehshik Yoon
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-48wmp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions

, Authors: Diptarka Hait, Todd J. Martínez
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-fh2r6
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the dual behaviour of water in octanol-rich aqueous n-octanol mixtures: an x-ray scattering and computer simulation study

, Authors: Pozar Martina, Bolle Jennifer, Dogan-Surmeier Susanne, Schneider Eric, Paulus Michael, Christian Sternemann, Aurélien PERERA
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-4b741
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanochemical Synthesis of Non-Solvated Dialkylalumanyl Anion and XPS Characterization of Al(I) and Al(II) Species

, Authors: Satoshi Kurumada, Ryotaro Yamanashi, Kengo Sugita, Koji Kubota, Hajime Ito, Satoru Ikemoto, Chaoqi Chen, Takumi Moriyama, Satoshi Muratsugu, Mizuki Tada, Takanori Koitaya, Taisuke Ozaki, Makoto Yamashita
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-9h7z1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

, Authors: Alexander Moriarty, Takeshi Kobayashi, Matteo Salvalaglio, Panagiota Angeli, Alberto Striolo, Ian McRobbie
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-r53mf-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bifunctional molecules that induce targeted degradation and transcytosis of extracellular proteins in brain cells

, Authors: Rebecca Howell, Rinco Wang, David McDonald, David Spiegel
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-5l14b-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning-Augmented Docking. 1. CYP inhibition prediction

, Authors: Benjamin Weiser, Jérôme Genzling, Mihai Burai Patrascu, Ophélie Rostaing, Nicolas Moitessier
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-tjzr4-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors

, Authors: Florian Wittlinger, Blessing C. Ogboo, Ekaterina Shevchenko, Tahereh Damghani, Calvin D. Pham, Ilse K. Schaeffner, Brandon T Oligny, Surbhi P. Chitnis, Tyler S. Beyett, Alexander Rasch, Brian Buckley, Daniel A. Urul, Tatiana Shaurova, Earl W. May, Erik M. Schaefer, Michael J. Eck, Pamela A. Hershberger, Antti Poso, Stefan A. Laufer, David E. Heppner
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-cs3xn-v2
 
Category: Materials Science
,
Working Paper
, Title:

SERS Spectral Bands of L-Cysteine, Cysteamine and Homocysteine fitted by Tsallis q-Gaussian functions

, Authors: Amelia Carolina Sparavigna
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-9swp9-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-Dependent Density-Functional Theory

, Authors: Marc ALÍAS RODRÍGUEZ, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-m903w-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Long-term continuous degradation of carbon nanotubes by a bacteria-driven Fenton reaction

, Authors: Seira Takahashi, Katsutoshi Hori
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-rcjv5-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Metal Organic Frameworks for the selective and efficient capture of formaldehyde

, Authors: Nicolas Sadovnik, Pengbo Lyu, Farid Nouar, Mégane Muschi, Menghao Qin, Guillaume Maurin, Christian Serre, Marco Daturi
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-sg37l
 
Category: Catalysis
,
Working Paper
, Title:

Unraveling the Prominent Existence of Trace Metal in Photocatalysis: Exploring Iron Impurity Effects

, Authors: Yahao Huang, Miao Wang, Wei Liu, Qiang Wu, Peng Hu
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-1kw2c
 
Category: Materials Science
,
Working Paper
, Title:

Electron density mapping of boron clusters via convolutional neural networks to augment structure prediction algorithms

, Authors: Pinaki Saha, Minh Tho Nguyen
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-rr34z
 
Category: Polymer Science
,
Working Paper
, Title:

Revealing the Formation Dynamics of Janus Polymer Particles: Insights from Experiments and Molecular Dynamics.

, Authors: Miroslava Nedyalkova, Philip Loche, Giovanni Russo, Marco Lattuada
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-fv4m7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Nickel-Bound 5-Membered N-Heterocyclic Arynes: Access to Previously “Inaccessible” 7-Aza-2,3-indolynes

, Authors: Jenna Humke, Roman Belli, Erin Plasek, Sallu Kargbo, Annabel Ansel, Courtney Roberts
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-9m257
 
Category: Materials Science
,
Working Paper
, Title:

Direct deposition of complex polycrystalline colloidal monolayers on solid substrates from the evaporation of hanging drops

, Authors: Jacopo Vialetto, Théophile Gaichies, Sergii Rudiuk, Mathieu Morel, Damien Baigl
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-1jssg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diastereoselective Synthesis of 2-Amino-1-Pyrrolines via Gold-Catalyzed N-Alkenylation of Isoxazolines and Rearrangement

, Authors: Abdullah S. Alshreimi, Guanqun Zhang, Esther Shim, Donald J. Wink, Laura L. Anderson
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-0mxt2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method

, Authors: Zsuzsanna Koczor-Benda, Teodora Mateeva, Edina Rosta
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-6pjq4
 
Category: Organic Chemistry
,
Working Paper
, Title:

New Window of Opportunities for CvFAP photodecarboxylation by Violet Light Irradiation

, Authors: Rodrigo Octavio Mendonça Alves de Souza, Gabriela Breda, Alexandre França, Kleber de Oliveira, Rodrigo Almeida
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-x3l64
 
Category: Chemical Education
,
Working Paper
, Title:

Metal-organic Frameworks in General Chemistry Laboratory: Towards the Development of Students’ Scientific Identities

, Authors: Karlie Bach, Ryan Loughran, Alyssa Johnson, Eliseo Quiroz, Jacob Lessard, Kyle Smith, Nan Chieh Chiu, Makenzie Nord, Michael Burand, Margie Haak, Kyriakos Stylianou
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-j34k5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Carbodiimide-driven toughening of interpenetrated polymer networks

, Authors: Chamoni W. H. Rajawasam, Corvo Tran, Jessica L. Sparks, William H. Krueger, C. Scott Hartley, Dominik Konkolewicz
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-73hdl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Implementation of SPME and Rapid GC-MS as a Screening Approach for Forensic Fire Debris Applications

, Authors: Briana Capistran
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-bhsjh
 
Category: Materials Science
,
Working Paper
, Title:

Electron beam assisted zinc nanocrystal growth from ZnO nanorod

, Authors: Moumita Ghosh, Michael Seibt
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-v3v1x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inhibition of Aurora-A/N-Myc protein–protein interaction using peptidomimetics: Understanding the role of peptide cyclization

, Authors: Robert Dawber, Diana Gimenez, Matthew Batchelor, Jennifer Miles, Megan Wright, Richard Bayliss, Wilson Andrew
Version undefined posted 19 September 2023
Posted
Sep 19, 2023
10.26434/chemrxiv-2023-g7sbd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Low viscosity, high concentration pyridinium anolytes for organic non-aqueous redox flow batteries

, Authors: Sharmila Samaroo, Annabelle Pattillo, Dominik Servinski, William Kruper, Davarius Carter, Thomas Guarr, David Hickey
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-bj1qr
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Deductive Machine Learning Challenges and Opportunities in Chemical Applications

, Authors: Tianfan Jin, Brett M Savoie
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-c9hst
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Benchmark for Accurate GPCR Ligand Binding Affinity Prediction with Free Energy Perturbation

, Authors: Yu Guo, Yu Zhou, Qinru Bai, Zonghua Bo, Ke Song, Junhan Chang, Yuzhi Zhang, Maohua Yang, Yuqin Deng, Dongdong Wang
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-mhp2x
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Modular Preparation of Cationic Bipyridines and Azaarenes via C–H Activation

, Authors: Ryan King, Jenny Yang
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-lkndx
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-pot Reduction of Nitrostyrenes to Phenethylamines using Sodium Borohydride and Copper(II) chloride

, Authors: Laura d'Andrea, Jesper L. Kristensen
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-nwn3x-v4
 
Category: Catalysis
,
Working Paper
, Title:

Group I Alkoxides and Amylates as Highly Efficient Silicon–Nitrogen Heterodehydrocoupling Precatalysts for the Synthesis of Aminosilanes

, Authors: Matthew Reuter, Diego Javier-Jimenez, Claire Bushey, Rory Waterman
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-g6nbj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MLQD: A package for machine learning-based quantum dissipative dynamics

, Authors: Arif Ullah, Pavlo O. Dral
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-0xkv1-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Recovery of Intact Homogenous Proteins Stored within Mechanically Releasable Supramolecular Gels

, Authors: Dave J. Adams, Simona Bianco, Muhammad Hasan, Ashfaq Ahmad, Sarah-Jane Richards, Bart Dietrich, Andrew Smith, Matthew Gibson
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-zh983-v2
 
Category: Catalysis
,
Working Paper
, Title:

Modular Synthesis of Congested b2,2-Amino Acids via the Merger of Photocatalysis and Oxidative Functionalisations

, Authors: Khadijah Anwar, Luca Capaldo, Ting Wan, Timothy Noël, Adrián Gómez-Suárez
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-dbc9d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transfer Learning for a Foundational Chemistry Model

, Authors: Emma King-Smith
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-gnzpf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers

, Authors: Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-12jjk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

, Authors: Andreia Fortuna, Paulo J. Costa
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-sgbfb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential

, Authors: Weiqiang Fu, Yujie Mo, Yi Xiao, Chang Liu, Feng Zhou, Yang Wang, Jielong Zhou, Yingsheng Zhang
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-ddxlh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Towards a lab-on-chip sensor: chemiluminescence-based DNA-nanomachine for nucleic acid detection at zeptomolar concentrations

, Authors: Daria Gorbenko, Pavel Filatov, Maria Rubel, Daler Dadadzhanov, Tigran Vartanyan
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-2gblq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Closed-Loop Transfer Enables AI to Yield Chemical Knowledge

, Authors: Nicholas Angello, David Friday, Changhyun Hwang, Seungjoo Yi, Austin Cheng, Tiara Torres-Flores, Edward Jira, Wesley Wang, Alàn Aspuru-Guzik, Martin Burke, Charles Schroeder, Ying Diao, Nicholas Jackson
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-jqbqt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Acid-Catalyzed Highly Enantioselective Synthesis of alpha-Amino Acid Derivatives from Sulfinamides and Alkynes

, Authors: Herui Liu, Guangwu Sun, Yuchao Zhang, Yongxi Li, Baobiao Dong, BING GAO
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-l6k4m
 
Category: Organic Chemistry
,
Working Paper
, Title:

A versatile “Synthesis Tag” (SynTag) for the chemical synthesis of aggregating peptides and proteins

, Authors: Héloïse Bürgisser, Elyse T. Williams, Robin Lescure, Adhvitha Premanand, Aliénor Jeandin, Nina Hartrampf
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-7mz2c-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters

, Authors: Felix Strieth-Kalthoff, Han Hao, Vandana Rathore, Joshua Derasp, Théophile Gaudin, Nicholas H. Angello, Martin Seifrid, Ekaterina Trushina, Mason Guy, Junliang Liu, Xun Tang, Masashi Mamada, Wesley Wang, Tuul Tsagaantsooj, Cyrille Lavigne, Robert Pollice, Tony C. Wu, Kazuhiro Hotta, Leticia Bodo, Shangyu Li, Mohammad Haddadnia, Agnieszka Wolos, Rafal Roszak, Cher-Tian Ser, Carlota Bozal-Ginesta, Riley J. Hickman, Jenya Vestfrid, Andrés Aguilar-Gránda, Elena L. Klimareva, Ralph C. Sigerson, Wenduan Hou, Daniel Gahler, Slawomir Lach, Adrian Warzybok, Oleg Borodin, Simon Rohrbach, Benjamin Sanchez-Lengeling, Chihaya Adachi, Bartosz A. Grzybowski, Leroy Cronin, Jason E. Hein, Martin D. Burke, Alán Aspuru-Guzik
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-wqp0d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantitative, precise and multi-wavelength evaluation of the light-to-heat conversion efficiency for nanoparticular photothermal agents with calibrated photoacoustic spectroscopy

, Authors: Théotim Lucas, Clément Linger, Thomas Naillon, Mahshid Hashemkhani, Lise Abiven, Bruno Viana, Corinne Chaneac, Gautier Laurent, Rana Bazzi, Stephane Roux, Sonia Becharef, Giulio Avveduto, Florence Gazeau, Jérôme Gateau
Version undefined posted 20 September 2023
Posted
Sep 20, 2023
10.26434/chemrxiv-2023-sd11m
 
Category: Catalysis
,
Working Paper
, Title:

Small Cobalt Nanoparticles Favor Reverse Water-Gas Shift Reaction over Methanation Under CO2 Hydrogenation Conditions

, Authors: Xiaoyu Zhou, Gregory A. Price, Glenn J. Sunley, Christophe Copéret
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-9v8kt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

When yield prediction does not yield prediction: an overview of the current challenges

, Authors: Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor Tetko
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-xdv03
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Membrane-Electrolyte System Approach to Understanding Ionic Conductivity and Crossover in Alkaline Flow Cells

, Authors: Thomas George, Isabelle Thomas, Naphtal Haya, John Deneen, Cliffton Wang, Michael Aziz
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-9csh2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Behavior of K-doped Fe/MgO Catalysts for Ammonia Synthesis Under Mild Reaction Conditions

, Authors: Kohei Era, Katsutoshi Sato, Shin-ichiro Miyahara, Takahiro Naito, Kanishka De Silva, Saeid Akrami, Hiroshi Yamada, Takaaki Toriyama, Tomokazu Yamamoto, Yasukazu Murakami, Ken-ichi Aika, Koji Inazu, Katsutoshi Nagaoka
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-kb74z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes

, Authors: Julian Melendez Delgado, Peter R. Nagy, Sameer Varma
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-bvndw
 
Category: Materials Chemistry
,
Working Paper
, Title:

A simple 230 MHz Photodetector Based on Exfoliated WSe2 Multilayers

, Authors: Fabian Strauss, Pia Kohlschreiber, Jakob Keck, Patrick Michel, Jonas Hiller, Alfred J. Meixner, Marcus Scheele
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-0lmgq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Understanding the Mechanical Properties of Ultra-Deformable Liposomes Using Molecular Dynamics Simulations

, Authors: Jiaming Xu, Vyshnavi Karra, Danielle Large, Debra Auguste, Francisco Hung
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-8f655
 
Category: Materials Chemistry
,
Working Paper
, Title:

ZIF-8 encapsulation improves the antifungal activity of benzaldehyde and methyl anthranilate in films

, Authors: Katia Caamaño, Gracia López-Carballo, Raquel Heras-Mozos, Jana Glatz, Pilar Hernández- Muñoz, Rafael Gavara, Mónica Giménez-Marqués
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-d06cs
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accurate compositional analysis of unknown polymer systems within ±1 wt% errors via thermogravimetry-synchronized reference-free quantitative mass spectrometry.

, Authors: Yusuke Hibi, Shiho Uesaka, Masanobu Naito
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-4h71w
 
Category: Catalysis
,
Working Paper
, Title:

CO2 Reduction Beyond Copper-Based Catalysts: A Natural Language Processing Review From The Scientific Literature

, Authors: Lucas Bandeira, Henrique Ferreira dos Santos, James Moraes de Almeida, Amauri Jardim de Paula, Gustavo Martini Dalpian
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-3nkff
 
Category: Catalysis
,
Working Paper
, Title:

Implications of Ga Promotion and Metal-Oxide Interfaces in Tailored Propane Dehydrogenation Catalysts Supported on Carbon

, Authors: Enzo Brack, Milivoj Plodinec, Marc-Georg Willinger, Christophe Copéret
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-8qt7k-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Defying Decomposition: The Curious Case of Choline Chloride

, Authors: Adriaan van den Bruinhorst, Jocasta Avila, Martin Rosenthal, Ange Pellegrino, Manfred Burghammer, Margarida Costa Gomes
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-f3318-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Machine Learning of Reactive Potentials

, Authors: Yinuo Yang, Shuhao Zhang, Kavindri Ranasinghe, Olexandr Isayev, Adrian Roitberg
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-x82fz
 
Category: Catalysis
,
Working Paper
, Title:

Selective Photocatalytic Reduction of Acetylene to Ethylene Powered by a Cobalt-Porphyrin Metal–Organic Framework

, Authors: Aaron Stone, Luka Dordevic, Samuel Stupp, Emily Weiss, Francesca Arcudi, Joseph Hupp
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2022-dclvh-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and Biological Evaluation of Oxindole Sulfonamide Derivatives as Bruton's Tyrosine Kinase Inhibitors

, Authors: Chandra Prakash Koraboina, Venkatanarayana Chowdary Maddipati, Narendran Annadurai, Soňa Gurská, Petr Džubák, Marián Hajdúch, Viswanath Das, Rambabu Gundla
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-19xm7-v2
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Parallel Kinetic Resolution of Aziridine-Containing Quinoxalines via Chiral Phosphoric Acid Catalyzed Transfer Hydrogenation

, Authors: Yin-Jia Jhang, Oleksii Zhelavskyi, Pavel Nagorny
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-gfwlr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoisomerization-Induced Melting and Spontaneous Crystallization in Acicular Star-Shaped Microcrystals

, Authors: Kevin Lam, Imadul Islam, Ebrahim Bushnak, Raghad Al-Muzarie, Christopher Bardeen, Rabih Al-Kaysi
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-69ns9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

OptiMS: An Accessible Program for Automating Mass Spectrometry Parameter Optimization and Configuration

, Authors: Peter J. H. Williams, Ian C. Chagunda, J. Scott McIndoe
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-77wdm
 
Category: Energy
,
Working Paper
, Title:

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

, Authors: Johannes Döhn, Axel Gross
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-vj973
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The First Successfully Synthesized and Characterized Indium Corrole: Tris(pentafluorophenyl)corrolatoindium(III)

, Authors: Ali Tuna, Pekka Peljo, Roberto Paolesse, Günther Knör
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-19q57
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfamate Tethered Aza-Wacker Strategy for a Kasugamine Synthon

, Authors: Shyam Sathyamoorthi, Gour Mandal
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-knbbh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Olefination of Aromatic Carbonyls via Site-Specific Activation of Cycloalkanone Ketals

, Authors: Tuong Anh To, Thanh Vinh Nguyen
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-tp55l
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Long-term Robustness and Failure Mechanisms of Electrochemical Stripping for Wastewater Ammonia Recovery

, Authors: Anna Kogler, Neha Sharma, Diana Tiburcio, Meili Gong, Dean M. Miller, Kindle S. Williams, Xi Chen, William A. Tarpeh
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-dvf3r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Using the phospha-Michael reaction for making phosphonium phenolate zwitterions

, Authors: Matthias Steiner, Max Schmallegger, Larissa Donner, Johann A. Hlina, Christoph Marschner, Judith Baumgartner, Christian Slugovc
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-ts9qr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

, Authors: Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Rocío Mercado, Samuel Genheden
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-685jv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conformationally Flexible Ellagitannins: Conformational Analysis of Davidiin and Punicafolin via DFT Calculation of 1H NMR Coupling Constants

, Authors: Yosuke Matsuo, Misato Iki, Chiho Okubo, Yoshinori Saito, Takashi Tanaka
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2022-wrlxz-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antibacterial marinopyrroles and pseudilins act as protonophores

, Authors: Gabriel Castro-Falcon, Jan Straetener, Jan Bornikoel, Daniela Reimer, Trevor Purdy, Florence Schempp, Dennis Liu, Roger Linington, Heike Brötz-Oesterhelt, Chambers Hughes
Version undefined posted 21 September 2023
Posted
Sep 21, 2023
10.26434/chemrxiv-2023-sgcct
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reversible O–H bond activation by tripodal tris(nitroxide) aluminum and gallium complexes

, Authors: Joseph S. Scott, Mika L. Maenaga, Audra J. Woodside, Vivian W. Guo, Alex R. Cheriel, Michael R. Gau, Paul R. Rablen, Christopher R. Graves
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-c5w1x-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Martini 3 Coarse-Grained Force Field for cholesterol

, Authors: Luís Borges-Araújo, Ana Borges-Araújo, Tugba Ozturk, Daniel P. Ramirez-Echemendia, Balázs Fábián, Timothy S. Carpenter, Sebastian Thallmair, Jonathan Barnoud, Helgi I. Ingólfsson, Gerhard Hummer, D. Peter Tieleman, Siewert J. Marrink, Paulo C. T. Souza, Manuel N. Melo
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-lh7bq-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electrochemically Modulated Separation of Olefin-Paraffin Gas Mixtures in Membrane Electrode Assemblies

, Authors: Toshihiro Akashige, Adlai Katzenberg, Daniel Frey, Debdyuti Mukherjee, Cesar Urbina-Blanco, Brian Chen, Yoshiyuki Okamoto, Miguel Modestino
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-p6hgf
 
Category: Catalysis
,
Working Paper
, Title:

Metallomimetic C-F activation catalysis by simple phosphines

, Authors: Sara Bonfante, Christian Lorber, Jason M. Lynam, Antoine Simonneau, John M. Slattery
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-9jkx5-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Towards Determining Amyloid Fibril Structures Using Experimental Constraints from Raman Spectroscopy

, Authors: Madeline Harper, Uma Nudurupati, Riley Workman, Taras Lakoba, Nicholas Perez, Delaney Nelson, Yangguang Ou, David Punihaole
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2022-zrzmf-v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks

, Authors: Ching-Hwa Ho, Francesco Paesani
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-qfb1n-v2
 
Category: Materials Science
,
Working Paper
, Title:

Contrast variation method applied to structural evaluation of catalysts by X-ray small-angle scattering

, Authors: Albert Mufundirwa, Yoshiharu Sakurai, Hideto Imai, Hiroyuki Iwamoto
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-l5crz-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Real-time Sub-nanogram Resolution Measurement of Inertial Mass and Density Using Magnetic-field Guided Bubble Microthruster

, Authors: Leilei Wang, Minjia Sheng, Fengchang Yang, Lina Wang, Hangyu Li, Pengcheng Nie, Dongshi Guan, Xiaohuan Wang, Long Li, Li Chen, Anthony L Hu, Haihang Cui, Xu Zheng
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-z7jw9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Optical and scintillation properties of hybrid manganese(II) halides with formamidinium and acetamidinium cations

, Authors: Sergey Fateev, Vladislava Kozhevnikova, Kirill Kuznetsov, Daria Belikova, Victor Khrustalev, Eugene Goodilin, Alexey Tarasov
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-pxq1b
 
Category: Energy
,
Working Paper
, Title:

3D Printing of Layered Vanadium Disulfide for Zinc Ion Batteries

, Authors: Stefano Tagliaferri, Nagaraju Goli, Maria Sokolikova, Rachael Quintin-Baxendale, Cecilia Mattevi
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-dh71k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The Synthesis of Carboxylate Rich Alicyclic Molecules for the Investigation of the Chemical Space of Dissolved Organic Matter

, Authors: Alexander Craig, Lindon Moodie, Jeffrey Hawkes
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-nz8ph
 
Category: Physical Chemistry
,
Working Paper
, Title:

Orientation of Cobalt-Phthalocyanines on Molybdenum disulfide: Distinguishing between Single Crystals and Small Flakes

, Authors: Philipp Haizmann, Eric Juriatti, Maren Klein, Katharina Greulich, Peter Nagel, Michael Merz, Stefan Schuppler, Amir Ghiami, Ruslan Ovsyannikov, Erika Giangrisostomi, Thomas Chassé, Marcus Scheele, Heiko Peisert
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-tj7m0
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Theoretical and DFT Study of Atypical Pentanuclear [(iPr3P)Ni]5Hn (n = 4, 6, 8) Clusters: What are the Rules?

, Authors: Junyang Liu, Kethya Sum, Thomas Groizard, Jean-François Halet, Samuel Johnson
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-0sm5p
 
Category: Energy
,
Working Paper
, Title:

Electrochemical Performance of Mixed Redox-Active Organic Molecules in Redox Flow Batteries

, Authors: Kiana Amini, Yan Jing, Jinxu Gao, Jordan Sosa, Roy Gordon, Michael Aziz
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-kbd4t
 
Category: Catalysis
,
Working Paper
, Title:

Controlling the CO2 Reduction Reaction through Dual-Atom Catalysts Embedded in Expanded Porphyrins: A DFT Study

, Authors: Gavin McCarver, Taner Yildirim, Wei Zhou
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-ztkkz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tunable magnetic order in Fe-Mg co-doped montmoril- lonite nano-clay interfaced with amino acids.

, Authors: Dinesh Thapa, Steven Westra, Dmitri Kilin, Svetlana Kilina
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-wdj45
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Autonomous Carcinogenic Potency Categorization Approach for Nitrosamine Drug Substance-related Impurities

, Authors: Jiazhou Zhu, Yang Qu, Ning Ye
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-3rw6d
 
Category: Catalysis
,
Working Paper
, Title:

Identifying the active species in a cobalt-based covalent organic framework for the electrochemical oxygen evolution reaction

, Authors: Pouya Hosseini, Andrés Rodríguez-Camargo, Liang Yao, Bettina Lotsch, Kristina Tschulik
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-7dl21
 
Category: Materials Science
,
Working Paper
, Title:

Focused Ion Beam milling and MicroED structure determination of metal-organic framework crystals

, Authors: Andrey Bardin, Alison Haymaker, Fateme Banihashemi, Jerry Lin, Michael Martynowycz, Brent Nannenga
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-nfxd0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mixing time of homogeneous/heterogeneous solutions in a micro-mixer with free impinging jets

, Authors: Tomoyuki Endo, Ryuji Itakura
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-fssxp
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Carbon footprint and mitigation strategies of three chemistry laboratories

, Authors: Andre Estevez-Torres, Fabienne Gauffre, Guillaume Gouget, Chloé Grazon, Philippe Loubet
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-6tt1w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

, Authors: Jingbai Li, Steven Lopez
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-xswwp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational Study on Light-Induced Spin Crossover in [Fe(Tp)(CN)3]-2 in Search of Potential Building Block for Single-Molecule Magnet

, Authors: Soumyadip Ray, Suvadip Samanta, padmabati mondal
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-64hfs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mixed-Cation Vacancy-Ordered Perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br): High Miscibility, Additivity and Tunable Stability

, Authors: Shanti Liga, Seán R. Kavanagh, Aron Walsh, David O. Scanlon, Gerasimos Konstantatos
Version undefined posted 22 September 2023
Posted
Sep 22, 2023
10.26434/chemrxiv-2023-tqvh2-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Functionalized oxide biosensor interfaces for in-situ, acid-modulated peptide synthesis

, Authors: Edgar Cristóbal Lecina, Janwa El-Maiss, Eduard Figueras, Aruna Chandra singh, Thomas Osterbye, César Pascual García, David Andreu
Version undefined posted 23 September 2023
Posted
Sep 23, 2023
10.26434/chemrxiv-2023-n6475
 
Category: Materials Chemistry
,
Working Paper
, Title:

Competing mechanisms determine oxygen redox in doped Ni-Mn based layered oxides for Na-ion batteries

, Authors: Yongchun Li, Katherine Mazzio, Najma Yaqoob, Yanan Sun, Annica Freytag, Deniz Wong, Christian Schulz, Volodymyr Baran, Alba San Jose Mendez, Götz Schuck, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-jfnmr
 
Category: Energy
,
Working Paper
, Title:

Multiphoton Imaging of Spatial Distribution, Coordination and Redox Environment of Uranium under Model Biogeochemical Conditions

, Authors: Michael Andrews, Debbie Jones, Adam Woodward, Adam Swinburne, Jonathan Lloyd, Steven Magennis, Stanley Botchway, Andrew Ward, Louise Natrajan
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-lvvtz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enabling High Throughput Kinetic Experimentation by Using Flow as a Differential Kinetic Technique

, Authors: Gavin Lennon, Paul Dingwall
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-59krd
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermo-/mechano-chromic Chiral Coordination Dimer: Formation of Switchable and Metastable Discrete Structure through Chiral Self-sorting

, Authors: Kazuyoshi Takimoto, Takumi Shimada, Kazuhiko Nagura, Jonathan P. Hill, Takashi Nakanishi, Hidetaka Yuge, Shinsuke Ishihara, Jan Labuta, Hisako Sato
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-sfljp
 
Category: Polymer Science
,
Working Paper
, Title:

Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance

, Authors: Jiale Shi, Dylan Walsh, Weizhong Zou, Nathan Rebello, Michael Deagen, Katharina Fransen, Xian Gao, Bradley Olsen, Debra Audus
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-qcjkh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Thermoelectric Properties of the Bismuth Oxychalcogenides Bi2SO2, Bi2SeO2 and Bi2TeO2

, Authors: Joseph Flitcroft, Adel Althubiani, Jonathan Skelton
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-lh90f
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A multimodal view at cancerous liver tissue by chemical bioimaging and image segmentation strategies

, Authors: Katharina Kronenberg, Julia Werner, Marten Seeba, Hennes Rave, Lars Linsen, Katja Steiger, Astrid Jeibmann, Peter Bohrer, Philipp Marius Paprottka, Rickmer Früdd Braren, Fabian Karl Lohöfer, Uwe Karst
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-85hbd
 
Category: Energy
,
Working Paper
, Title:

Detection, localization, and quantification of single-source methane emissions on oil and gas production sites using point-in-space continuous monitoring systems

, Authors: William Daniels, Meng Jia, Dorit Hammerling
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2022-xxkk8-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Engineering Tertiary Chirality in Helical Biopolymers

, Authors: Jordan Janowski, Van Pham, Simon Vecchioni, Karol Woloszyn, Brandon Lu, Yijia Zou, Betel Erkalo, Lara Perren, Joe Rueb, Jesse Madnick, Chengde Mao, Masahico Saito, Yoel Ohayon, Nataša Jonoska, Ruojie Sha
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-ps4dx
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Indoor Air Quality Implications of Germicidal 222 nm Light

, Authors: Victoria Barber, Matthew Goss, Lesly Franco Deloya, Lexy LeMar, Yaowei Li, Erik Helstrom, Manjula Canagaratna, Frank Keutsch, Jesse Kroll
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-ft1l8-v3
 
Category: Materials Science
,
Working Paper
, Title:

Predicting Poisson's Ratio: A Study of Semi-supervised Anomaly Detection and Supervised Approaches

, Authors: Raheel Hammad, Sownyak Mondal
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-nblfv-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Metal selectivity and translocation mechanism characterization in proteoliposomes of the transmembrane NiCoT transporter NixA from Helicobacter pylori

, Authors: Jayoh A. Hernandez, Paul S. Micus, Sean Alec Lois Sunga, Luca Mazzei, Stefano Ciurli, Gabriele Meloni
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-1t1pw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Liver-Type Fatty Acid Binding Protein (FABP1) Has Exceptional Affinity for Minor Cannabinoids

, Authors: Fred Shahbazi, Sanam Mohammadzadeh, Daniel Meister, Valentyna Tararina, Vagisha Aggarwal, John Trant
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-82ztv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Auger-Meitner and X-ray absorption spectra of ethylene cation: Insight from conical intersection dynamics

, Authors: Bruno Nunes Cabral Tenorio, Jacob Pedersen, Mario Barbatti, Piero Decleva, Sonia Coriani
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-p02tm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry

, Authors: Duo Song, Eric Bylaska, Maria Sushko, Kevin Rosso
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-3scq4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cerium oxide catalyzed disproportionation of hydrogen per-oxide: a closer look at the reaction intermediate

, Authors: Giusy Finocchiaro, Xiaohui Ju, Braham Mezghrani, Jean-Francois Berret
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-j42xk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exo-Cleavable Linkers: A Paradigm Shift for Enhanced Stability and Therapeutic Efficacy in Antibody-Drug Conjugates

, Authors: Tomohiro Watanabe, Naoko Arashida, Tomohiro Fujii, Natsuki Shikida, Kenichiro Ito, Kazutaka Shimbo, Takuya Seki, Yusuke Iwai, Ryusuke Hirama, Noriko Hatada, Akira Nakayama, Tatsuya Okuzumi, Yutaka Matsuda
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-hn02p
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

, Authors: Jakub Kubečka, Vitus Besel, Ivo Neefjes, Yosef Knattrup, Theo Kurtén, Hanna Vehkamäki, Jonas Elm
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-wzn14
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Convergent Click Ligation Approach to the Synthesis of Triazole-incorporated PMOs and Evaluation of Hybridization Properties

, Authors: Arpan Banerjee, Arnab Das, Atanu Ghosh, Abhishek Gupta, SURAJIT SINHA
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-l9zmx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nonlinear potentiodynamic battery charging protocols for fun, education, and application

, Authors: Helge Sören Stein
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-vj5n0
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Structure-Activity Relationship in NOD2 Agonistic Muramyl Dipeptides

, Authors: Aarzoo Kamboj, Madhuri Patil, Nikolai Petrovsky, Deepak Salunke
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-q29fs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Screening and Evolution of Promising Novel Anti-Virulents Against Salmonella ATPase

, Authors: Lexi Xu, Norah Shen
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-9b906
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

High Accuracy, ab initio Potential Energy Curves and Dipole Moment Functions for the X1Σ+ and a3Π Spin States of the CF+ Diatomic Molecule

, Authors: Gavin McCarver, Robert Hinde
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-t2wsn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Optical and EPR Detection of a Triplet Ground State Phenyl Nitrenium Ion

, Authors: Yunfan Qiu, Lili Du, Sarah Cady, David Phillips, Arthur Winter
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-k6wbl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Carbodiimide and Isocyanate Hydroboration by a Cyclic Carbodiphosphorane Catalyst

, Authors: Ben Janda, Julie Tran, Daniel Chang, Gabriela Nerhood, O. Maduka Ogba, Allegra Liberman-Martin
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-jk33z
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deconvolution and Analysis of 1H NMR Spectra of Crude Reaction Mixtures

, Authors: Maxwell Venetos, Masha Elkin, Connor Delaney, John Hartwig, Kristin Persson
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-g82z3
 
Category: Catalysis
,
Working Paper
, Title:

Flexible and Extensive Platinum Ion Gel Condensers for Programmable Catalysis

, Authors: Tzia Ming Onn, Kyung-Ryul Oh, Demetra Z. Adrahtas, Jimmy K. Soeherman, Justin A. Hopkins, C. Daniel Frisbie, Paul Dauenhauer
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-sdkgh
 
Category: Catalysis
,
Working Paper
, Title:

Fabrication of Large Area Metal-on-Carbon Catalytic Condensers for Programmable Catalysis

, Authors: Kyung-Ryul Oh, Tzia Ming Onn, Amber Walton, Michael L. Odlyzko, C. Daniel Frisbie, Paul Dauenhauer
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-bt10w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

, Authors: Hannes Kneiding, Ainara Nova, David Balcells
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-k3tf2-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Facile Strategy for Achieving Polymeric Afterglow Materials with Wide Color-Tunability and Persistent Near-infrared Luminescence

, Authors: YU XIONG, Keyao Chen, Deliang Wang, Yiwen Pan, Zheng Zhao, Dong Wang, Ben Tang
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-r6x9f
 
Category: Nanoscience
,
Working Paper
, Title:

Efficient Electron Hopping Transport through Azurin-Based Junctions

, Authors: Carlos Roldán-Piñero, Carlos Romero-Muñiz, Ismael Díez-Pérez, José Guilherme Vilhena, Rubén Pérez, Juan Carlos Cuevas, Linda Angela Zotti
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-8tcth
 
Category: Materials Science
,
Working Paper
, Title:

Asymmetric q-Gaussian functions to fit the Raman LO mode band in Silicon Carbide

, Authors: Amelia Carolina Sparavigna
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-f8gk3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Imine Reductase Cascades for the Synthesis of Saturated N-Heterocycles

, Authors: Nicholas Turner, Jeremy Ramsden, Bruna Costa, Rachel Heath, James Marshall, Juan Mangas-Sanchez, Sarah Montgomery, Keith Mulholland, Sebastian Cosgrove
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-gq113
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cation Dynamics as Structure Explorer in Hybrid Perovskites – the Case of MAPbI3

, Authors: Kacper Drużbicki, Pablo Gila-Herranz, Pelayo Marin-Villa, Mattia Gaboardi, Jeff Armstrong, Felix Fernandez-Alonso
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-svwn2
 
Category: Catalysis
,
Working Paper
, Title:

Ring Opening Polymerization and Copolymerization for Polyester and Polycarbonate Formation by a Diamino-bis(phenolate) Chromium(III) Catalyst

, Authors: Cyler Vos, James Beament, Christopher Kozak
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-sc5dl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photochemical Stability of 5-Methylcytidine Relative to Cytidine: Photophysical Insight for mRNA Therapeutic Applications

, Authors: Sean J. Hoehn, Sarah E. Krul, Michael M. Pogharian, Erqian Mao, Carlos Crespo-Hernández
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-v0q44
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Determining times to detection for large methane release events using continuously operating methane sensing systems at simulated oil and gas production sites

, Authors: Qining Chen, Yosuke Kimura, David Allen
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-p8lfk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

, Authors: Dominique Wappett, Lars Goerigk
Version undefined posted 25 September 2023
Posted
Sep 25, 2023
10.26434/chemrxiv-2023-w341f-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Observations Regarding the Synthesis and Redox Chemistry of Heterobimetallic Uranyl Complexes Containing Group 10 Metals

, Authors: Emily Mikeska, Natalie Lind, Alexander Ervin, Celine Khalife, Joseph Karnes, James Blakemore
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-gcgpz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid rescoring and refinement of ligand-receptor complexes using REMD with a MC pose reservoir

, Authors: Juan Alcantara, Kelley Chiu, John Bickel, Robert Rizzo, Carlos Simmerling
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-pkdm3
 
Category: Nanoscience
,
Working Paper
, Title:

How Nanoparticle Size and Bubble Merging is Governed by Short-Range Spatially-Controlled Double-Beam Laser Ablation in Liquids

, Authors: Farbod Riahi, Carlos Doñate-Buendía, Stephan Barcikowski, Bilal Gökce
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-kr97k
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Aziridination of Unactivated Terminal Alkenes Using a Planar Chiral Rh(III) Indenyl Catalyst

, Authors: Patrick Gross, Hoyoung Im, David Laws, Bohyun Park, Mu-Hyun Baik, Simon Blakey
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-zx6wl
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Sustainable phosphate removal using Mg/Ca-biochar hybrids: Current trends and future outlooks

, Authors: Hasara Samaraweera, Kumuduni Niroshika Palansooriya, Pavani Dulanjala Dissanayaka, Afzal Husain Khan, Mika Sillanpää, Todd Mlsna
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-vm51x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pair in DMSO-Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force Analysis

, Authors: Manjunath D. Meti, Srishti Srivastava, Amar Srivastava, Timir Hajari, Mayank Dixit
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-80vnq-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting the Bonding Evolution Theory: A Fresh Perspective on the Ammonia Pyramidal Inversion and Bond Dissociations in Ethane and Borazane

, Authors: Leandro Ayarde Henríquez, Cristian Guerra, Mario Duque-Noreña, Eduardo Chamorro
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-4813l-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coupled-Cluster Density-Based Many-Body Expansion

, Authors: Kevin Focke, Christoph Jacob
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-lhl0f-v2
 
Category: Energy
,
Working Paper
, Title:

On the role of Water-as-Additive in Lithium Electrodeposition

, Authors: Mark Aarts, Sai Gourang Patnaik, Toon Van Roy, Stefanie Sergeant, Maarten Debucquoy, Philippe Vereecken
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-6vxj5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Catalyst Engineering for the Selective Reduction of CO2 to CH4; A First-Principles Study on X-MOF-74 (X = Mg, Mn, Fe, Co, Ni, Cu, Zn)

, Authors: Gavin McCarver, Taner Yildirim, Wei Zhou
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-glls8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-Driven Insights into the Fluorescence of Asphaltene Aggregates Using Extended Frenkel Exciton Model

, Authors: Fangning Ren, Fang Liu
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-sbbhc-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Scaling the Process Chemistry of a COVID-19 Antiviral Pharmaceutical Down for a Multi-Step Synthesis Experiment in the Undergraduate Teaching Laboratory

, Authors: Andrew J. Wommack, Aaliyah B. Holloway, Kaitlyn A. Stallings, Pamela M. Lundin
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-nt5rj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effects of Surface Chemistry on the Mechanochemical Decomposition of Lubricant Additives

, Authors: Egheosa Ogbomo, Fakhrul H. Bhuiyan, Carlos Ayestaran Latorre, Ashlie Martini, James Ewen
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-6k06s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The origin of potency and mutant-selective inhibition by bivalent ATP-allosteric EGFR inhibitors

, Authors: Florian Wittlinger, Surbhi P Chitnis, Calvin D Pham, Tahereh Damghani, Ilse K Schaeffner, Matthew Q Deng, Blessing C Ogboo, Alexander Rasch, Tyler S Beyett, Brian Buckley, Frederic Feru, Tatiana Shaurova, Cornelius Knappe, Michael J Eck, Pamela A Hershberger, David A Scott, Stefan A Laufer, David E Heppner
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-zzfc3
 
Category: Nanoscience
,
Working Paper
, Title:

Bottom-illuminated photothermal nanoscale chemical imaging with a flat silicon ATR in air and liquid

, Authors: Georg Ramer, Ufuk Yilmaz, Savda Sam, Bernhard Lendl
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-h9ffx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

PFΔScreen – An open-source tool for automated PFAS feature prioritization in non-target HRMS data

, Authors: Jonathan Zweigle, Boris Bugsel, Joel Fabregat-Palau, Christian Zwiener
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-r843x
 
Category: Physical Chemistry
,
Working Paper
, Title:

Entropic Tug-of-War Determines Solvent Effects in the Liquid–Liquid Phase Separation of a Globular Protein

, Authors: Saumyak Mukherjee, Sashary Ramos, Simone Pezzotti, Abhishek Kalarikkal, Tobias M. Prass, Laura Galazzo, Enrica Bordignon, Martina Havenith, Lars V. Schafer
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-nm1r1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Multi-objective Bayesian optimisation using q-Noisy Expected Hypervolume Improvement (qNEHVI) for Schotten-Baumann reaction

, Authors: Jiyizhe Zhang, Naoto Sugisawa, Kobi Felton, Shinichiro Fuse, Alexei Lapkin
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-dlkgl
 
Category: Catalysis
,
Working Paper
, Title:

Controlled Synthesis of Polycarbonate Diols and Their Polylactide Block Copolymers using Amino-bis(phenolate) Chromium Hydroxide Complexes

, Authors: Kaijie Ni, Louise Dawe, Amy Sarjeant, Christopher Kozak
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-gk33d
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Long Live(d) CsPbBr3 Superlattices: Colloidal Atomic Layer Deposition for Structural Stability

, Authors: Victoria Lapointe, Philippe Green, Alexander Chen, Raffaella Buonsanti, Marek Majewski
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-k8zns
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification and quantification of fluorinated polymers in consumer products by combustion ion chromatography and pyrolysis-gas chromatography-mass spectrometry

, Authors: Lisa Skedung, Eleni Savvidou, Steffen Schellenberger, Anders Reimann, Ian Cousins, Jonathan Benskin
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-q3wlz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dual FGFR-targeting and pH-activable Smart Ruthenium-Peptide Conjugates for targeted therapy of Breast Cancer

, Authors: João Franco Machado, Marco Sá, Inês Pires, Miguel Silva, Fernanda Marques, Jaime A. S. Coelho, Filipa Mendes, M. Fátima M. Piedade, Miguel Machuqueiro, María Angeles Jiménez, Maria Helena Garcia, João D. G. Correia, Tânia Morais
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-bm4bm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Massively Scalable Workflows for Quantum Chemistry: BIGCHEM and CHEMCLOUD

, Authors: Colton B. Hicks, Todd J. Martinez
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-bn0jv-v2
 
Category: Catalysis
,
Working Paper
, Title:

Switchable organocatalysis from N-heterocyclic carbene-carbodiimide adducts with tunable release temperature

, Authors: Le Dung Pham, Red Smith-Sweetser, Briana Krupinsky, Carolyn Dewey, Jessica Lamb
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2022-ph262-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reverse-Engineered High-Yield Lasso Peptide Production in an Alternative Host

, Authors: Hannah Fernandez, Ashley Kretsch, Sylvia Kunakom, Adjo Kadjo, Douglas Mitchell, Alessandra Eustaquio
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-0f0km
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anion-templated synthesis of a switchable fluorescent [2]catenane with sulfate sensing capability

, Authors: Krzysztof M. Bąk, Bartosz Trzaskowski, Michał J. Chmielewski
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-4wkf8-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Biodegradability of Carbon Nano-Onions by Human Myeloperoxidase and the Photo-Fenton Reaction

, Authors: Swetha K, Adalberto Camisasca, Michał Bartkowski, Akash Garhwal, Prathiksha K, Ananya Aravind, Silvia Giordani, Dr. Rajendra Kurapati
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-jqmbg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Migratory Hydroarylation for the Concise Synthesis of Chiral α-(Hetero)Aryl-Substituted Amines

, Authors: Junqian Zhou, Yuli He, Zihao Liu, Shaolin Zhu
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-51l4t
 
Category: Energy
,
Working Paper
, Title:

A practical framework for oil and gas operators to estimate methane emission duration using operational data

, Authors: Shaun Higgins, Arsineh Hecobian, Munkhbayar Baasandorj, Adam Pacsi
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-t7cbn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Dynobactin A

, Authors: Fabian Schneider, Yinliang Guo, You-Chen Lin, Kelly Eberle, Debora Chiodi, Jonathan Greene, Chenxin Lu, phil baran
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-kw0xn
 
Category: Energy
,
Working Paper
, Title:

Unraveling Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr3 Triggered by Triarylamine-Based Hole Transport Layers

, Authors: Anuraj S Kshirsagar, Katherine A Koch, Ajay Ram Srimath Kandada, Mahesh K Gangishetty
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-ct37g
 
Category: Materials Science
,
Review
, Title:

Manufacturing Scale-Up of Anodeless Solid State Lithium Thin Film Battery for High Volumetric Energy Density Applications

, Authors: Diyi Cheng, Khanh Tran, Shoba Rao, Zhongchun Wang, Richard van der Linde, Shahid Pirzada, Hui Yang, Alex Yan, Arvind Kamath, Ying Shirley Meng
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-lzcfm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigation of the time effect on the nanozyme-mediated oxidation of 3, 3’-diaminobenzidine by hydrogen peroxide

, Authors: Saeed Reza Hormozi Jangi
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-mczv0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Differentiation of Human Pluripotent Cell-derived Neural Rosettes to Dopaminergic Neurons by Small Molecules

, Authors: Andrei Kochegarov, Yaodong Huang, Goutam Biswas, Noboru Sato, Michael Pirrung
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-9jq5r
 
Category: Catalysis
,
Working Paper
, Title:

Computational Examination of Transition Metal-Salen Complexes for the Reduction of CO2

, Authors: Gavin McCarver, Taner Yildirim, Wei Zhou
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-sv1wf
 
Category: Catalysis
,
Working Paper
, Title:

Insights into Molten Salts Induced Structural Defects in Graphitic Carbon Nitrides for Piezo-Photocatalysis with Multiple H2O2 Production Channels

, Authors: Ly Pho Phuong, Duc-Viet Nguyen, Luu Anh Tuyen, Nguyen Quang Hung, Pham Thi Hue, Nguyen Thi Ngoc Hue, Minh-Thuan Pham, Thuy Thi Dieu Ung, Do Danh Bich, Phan Pham Duc Minh, Nguyen Hoai Anh, Huynh Phuoc Toan, Dai-Phat Bui, Seung Hyun Hur, Hoai-Thanh Vuong
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-fs2f2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemical bonding and the role of node-induced electron confinement

, Authors: Alistair J. Sterling, Daniel S. Levine, Abdulrahman Aldossary, Martin Head-Gordon
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-1lprg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced hydrogel-forming caged peptides with improved solubility

, Authors: Kata Nóra Enyedi, Bettina Basa, Gábor Mező, Eszter Lajkó
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-5p9t1
 
Category: Energy
,
Working Paper
, Title:

A Guanidium Salt as a Chaotropic Agent for Aqueous Battery Electrolytes

, Authors: John Brown, Juan Forero-Saboya, Benoît Baptise, Martin Karlsmo, Gwenaëlle Rousse, Alexis Grimaud
Version undefined posted 26 September 2023
Posted
Sep 26, 2023
10.26434/chemrxiv-2023-fm8zb-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A prodrug activated by H2O2 and mitochondrial hydroxide: an improvement of cancer cells versus neutrophils selectivity

, Authors: Insa Klemt, Viktor Reshetnikov, Subrata Dutta, Galyna Bila, Rostyslav Bilyy, Itziar Cossío Cuartero, Andrés Hidalgo, Adrian Wünsche, Maximilian Böhm, Marit Wondrak, Leoni Kunz-Schughart, Rainer Tietze, Frank Beierlein, Petra Imhof, Sabrina Gensberger-Reigl, Monika Pischetsrieder, Marlies Körber, Tina Jost, Andriy Mokhir
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-69qzs-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Materials Funnel 2.0 - Data-driven hierarchical search for exploration of vast chemical spaces

, Authors: Raul Ortega Ochoa, Bardi Benediktsson, Renata Sechi, Peter Bjørn Jørgensen, Arghya Bhowmik
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-s8t6s-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Defect Chemistry and Doping of Lead Phosphate Oxo Apatite Pb10(PO4)6O

, Authors: Michael Y. Toriyama, Cheng-Wei Lee, G. Jeffrey Snyder, Prashun Gorai
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-nnvps
 
Category: Organic Chemistry
,
Working Paper
, Title:

Identification of (+)-7R-Actinidine and its Biosynthetic Pathway in Rove beetles, Cafius spp. (Coleoptera: Staphylinidae)

, Authors: Yu Takatani, Yuto Ohata, Takato Inoue, Naoki Mori
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-rsls2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring non-toxic co-evolutionary docking

, Authors: julio coll
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-rr5b0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ultrafast 3MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(II)-carbene sensitiser resolved

, Authors: Mátyás Pápai, Tamás Rozgonyi, György Vankó
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-fv0w6
 
Category: Organic Chemistry
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Working Paper
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Enantioselective Total Synthesis of the Morphogen (‒)-Thallusin and Uptake of its Fe(III) Complex into the Green Seaweed Ulva

, Authors: Paul Wienecke, Johann Ulrich, Cristina Morales-Reyes, Seema Dhiman, Thomas Wichard, Hans-Dieter Arndt
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-jr19n
 
Category: Agriculture and Food Chemistry
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Review
, Title:

Fundamental response and salinity tolerance in Brassicaceae Plants

, Authors: Saheli Roy
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-0xhnx
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Is the functional response of a receptor determined by the thermodynamics of ligand binding?

, Authors: Martin Vögele, Bin W. Zhang, Jonas Kaindl, Lingle Wang
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-p1507-v2
 
Category: Catalysis
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Working Paper
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Boron Catalysis in a Designer Enzyme

, Authors: Lars Longwitz, Reuben B. Leveson-Gower, Henriëtte J. Rozeboom, Andy-Mark W. H. Thunnissen, Gerard Roelfes
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-10vcv
 
Category: Catalysis
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Working Paper
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Arylamine Synthesis Enabled by a Photocatalytic Skeletal-Rearrangement Dehydrogenative Aromatization Strategy

, Authors: Wei Shu, Yu-Feng Ren, Xiao-Yi Chen, Hai-Wu Du
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-cq8jz
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in condensed phase

, Authors: Ronit Sarangi, Kaushik Nanda, Anna I. Krylov
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-9szt9
 
Category: Inorganic Chemistry
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Working Paper
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Palladium K-edge XAS studies on Controlled Ligand Systems

, Authors: Liviu Mirica, Luke Westawker, Julia R. Khusnutdinova, Rachel Wallick
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-hr255
 
Category: Inorganic Chemistry
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Working Paper
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Csp3‒H Bond Activation Mediated by a Pd(II) Complex under Mild Conditions

, Authors: Liviu Mirica, Hanah Na, Seoung-Tae Kim, Andrew Wessel, Mu-Hyun Baik
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-n18n2
 
Category: Materials Science
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Working Paper
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Leveraging Multitask Learning to Improve the Transferability of Machine Learned Force Fields

, Authors: Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Steven Dajnowicz, Karl Leswing
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-8n737
 
Category: Catalysis
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Working Paper
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Catalytic Resonance Theory: Circumfluence of Programmable Catalytic Loops

, Authors: Madeline Murphy, Sallye R. Gathmann, Christopher J Bartel, Omar A. Abdelrahman, Paul Dauenhauer
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-xmb84
 
Category: Organometallic Chemistry
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Working Paper
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Examining the Electronic Structures of Monouranium Endohedral Metallofullerenes: Solution Versus Solid-State Effects in U@C82

, Authors: Jesse Murillo, Alejandra Gomez-Torres, Yang-Rong Yao, Yuzki Oey, Joshua Wright, Ram Seshadri, Luis Echegoyen, Ning Chen, Skye Fortier
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-gxbps
 
Category: Analytical Chemistry
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Working Paper
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Improving Wastewater-Based Epidemiology for New Psychoactive Substance Surveillance by Combining a High-Throughput In Vitro Metabolism Assay and LC−HRMS Metabolite Identification

, Authors: Richard Bade, Julia Huchthausen, Carolin Huber, Pradeep Dewapriya, Benjamin Tscharke, Rory Verhagen, Cheneal Puljevic, Beate Escher, Jake O'Brien
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-mvc6g
 
Category: Catalysis
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Working Paper
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From light to hydrogen: the complete life cycle of free charges in organic photocatalytic nanoparticles

, Authors: Jessica de la Perrelle, Rohan Hudson, Andrew Dolan, Sanjib Jana, Xun Pan, Mats Andersson, Howe-Siang Tan, Trevor Smith, David Huang, Tak W. Kee
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-pzwp3
 
Category: Catalysis
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Working Paper
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Regulating Access to Active Sites via Hydrogen Bonding and Cation-Dipole Interactions: A Dual Cofactor Approach to Switchable Catalysis

, Authors: Sebastian Acosta-Calle, Elsa Huebsch, Scott Kolmar, Matthew Whited, Chun-Hsing Chen, Alexander Miller
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-rhxzk
 
Category: Analytical Chemistry
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Working Paper
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Monitoring WAD Cyanide Concentration in River Waters with a Glassy Carbon Electrode Modified with 9,10-Phenanthroquinone

, Authors: Andy A. Cardenas-Riojas, Sandy L. Calderon-Zavaleta, Ulises Quiroz-Aguinaga, Golfer Muedas-Taipe, Miguel Ponce-Vargas, Angélica María Baena-Moncada, Adolfo La Rosa-Toro Gomez
Version undefined posted 27 September 2023
Posted
Sep 27, 2023
10.26434/chemrxiv-2023-hgkf9
 
Category: Analytical Chemistry
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Working Paper
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Chemical Analysis and Flavour Distribution of Electronic Cigarettes in Australian Schools

, Authors: Caitlin Jenkins, Fraser Powrie, Celine Kelso, Jody Morgan
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-rlmhl
 
Category: Physical Chemistry
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Working Paper
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Photoreversible Ultrafast Dynamics of Ring Opening and Increased Conjugation under Spatial Confinement

, Authors: Khalid M. Siddiqui, Simon F. Bittmann, Stuart A. Hayes, Kamil M. Krawczyk, Antoine Sarracini, Raison Dsouza, R. J. Dwayne Miller
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-j4w50
 
Category: Organic Chemistry
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Working Paper
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Perfluorohalogenated Naphthalenes: Synthesis, Crystal Structure, and Intermolecular Interaction

, Authors: Naoya OHTSUKA, Hino OTA, Satoshi SUGIURA, Shuya KAKINUMA, Haruki SUGIYAMA, Toshiyasu SUZUKI, Norie MOMIYAMA
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-r2s6n-v2
 
Category: Analytical Chemistry
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Working Paper
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Ultraviolet Photodissociation and Collision Induced Dissociation for Qualitative/Quantitative Analysis of Low Molecular Weight Compounds by Liquid Chromatography-Mass Spectrometry

, Authors: Romain Giraud, Yves J.C. Le Blanc, Mircea Guna, Gérard Hopfgartner
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-t3xpd-v2
 
Category: Materials Chemistry
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Working Paper
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Aromatic ionomers based on 2,8-dioxydibenzofuran as a post-polymerisation, sulfonatable unit: synthesis, fabrication of thin-film membranes and performance evaluation in a direct-methanol fuel cell

, Authors: Siva Purushothaman, Nadia Permogorov, Howard Colquhoun
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-jpdjd
 
Category: Materials Chemistry
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Working Paper
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Triblock ionomers derived from linear and hyperbranched poly(ether ketone)s: ionomer synthesis, fabrication of proton-transport membranes and evaluation for direct-methanol fuel cell applications

, Authors: Siva Purushothaman, Nadia Permogorov, Howard Colquhoun
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-13r7h
 
Category: Materials Science
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Working Paper
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Ultrahigh-density superhard hexagonal BN and SiC with quartz topology from crystal chemistry and first principles

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-vh02l
 
Category: Catalysis
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Working Paper
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Hetero-Bimetallic Paddlewheel Complexes for Enhanced CO2 Reduction Selectivity: A First Principles Study

, Authors: Gavin McCarver, Taner Yildirim, Wei Zhou
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-pxssw
 
Category: Physical Chemistry
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Working Paper
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Flour moisture detection with an europium-based luminescent sensor

, Authors: Francisco Fueyo-González, Anabel Santiago-Cenit, Rocio Villodres, Ignacio Sainz, Giulia Micolonghi, Eva M. Talavera, Sébastien Teychené, Isaac Rodriguez-Ruiz, Rosario Herranza, Angel Orte, Emilio Garcia-Fernandez, Juan A. Gonzalez-Vera
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2023-q9cqf-v2
 
Category: Catalysis
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Working Paper
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Cu-Catalysed Coupling of Aliphatic Amines with Alkylboronic Esters

, Authors: Francesca Dennis, Antonio Romero Arenas, George Rodgers, Muralidharan Shanmugam, Jonathan Andrews, Samantha Peralta-Arriaga, Benjamin Partridge
Version undefined posted 28 September 2023
Posted
Sep 28, 2023
10.26434/chemrxiv-2022-hdxdn-v4
 
Category: Organic Chemistry
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Working Paper
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Enhancing FAIRdata by providing digital workflows from data generation to the publication of data: an open source approach described for cyclic voltammetry

, Authors: David Herrmann, Patrick Hodapp, Martin Starman, Pei-Chi Huang, Chia-Lin Lin, Lan Le, Jochen Klar, Claudia Bizzarri, Philipp Roese, Niklas Oppel, Tillmann G. Fischer, Pierre Tremouilhac, Laura Holzhauer, Sonja Herres-pawlis, Alexander Hoffmann, Tobias Seitz, Kirsten Zeitler, Alrik Dorn, Nicole Jung, Stefan Bräse
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-95s19
 
Category: Theoretical and Computational Chemistry
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Review
, Title:

Predicting SARS-CoV-2 Protein Interactions: Insights from Machine Learning

, Authors: Nihal Dadheech
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-362lh
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Chemical Biology Reveals Involvement of N-acetylglucosaminidase LytG In Cell Elongation and Division.

, Authors: Jazmeen Hernandez, Jett Duval, Taryn Rauff, Ethan Hall, Mika Gallati, Brad Haubrich, Monica Thoma, Elimelec Aponte, Amit Basu, Joseph A. DeGiorgis, Christopher Reid
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-5bp52-v2
 
Category: Organic Chemistry
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Working Paper
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Optochemical control of the growth of antibiotic-resistant bacteria using arylazopyrazole-modified norfloxacin

, Authors: Subhas Samanta, Supriya Bhunia, Santosh Kumar Jana, Soumik Sarkar, Arpan Das, Sukhendu Mandal
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-f7djm-v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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MASSA Algorithm: automated rational sampling of training and test subsets for QSAR modelling

, Authors: Gabriel Corrêa Veríssimo, Simone Queiroz Pantaleão, Philipe de Oliveira Fernandes, Jadson Castro Gertrudes, Thales Kronenberger, Kathia Maria Honório, Vinicius Gonçalves Maltarollo
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2022-dct7l-v3
 
Category: Energy
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Working Paper
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Composite LFP cathode/current collector microfiber-meshes with bi- and interlayered architectures for Li-ion battery

, Authors: Edi Mados, Inbar Atar, Olga Kondrova, Diana Golodnitsky, Amit Sitt
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-hpvqn
 
Category: Nanoscience
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Working Paper
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Single electron-controlled motions of single molecules

, Authors: Divyam Neer Verma, KV Chinmaya, Moumita Ghosh, Jan R. Heck, G Mohan Rao, Sonia Contera, Siddharth Ghosh
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-96bfp
 
Category: Chemical Education
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Working Paper
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notes on Generalized Configuration-Interaction in python

, Authors: Julio Candanedo
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-9gch7
 
Category: Organic Chemistry
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Working Paper
, Title:

Fe-Electrocatalytic Deoxygenative Giese Reaction

, Authors: Longhui Yu, Shangzhao Li, Hiroshige Ogawa, Hugh Nakamura
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-xpc2f
 
Category: Materials Chemistry
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Working Paper
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Switching it Up: New Mechanisms Revealed in Wurtzite-type Ferroelectrics

, Authors: Cheng-Wei Lee, Keisuke Yazawa, Andriy Zakutayev, Geoff L. Brennecka, Prashun Gorai
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-xdp95
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Biomimetic Synthesis and Chemical Proteomics Reveal the Mechanism of Action and Functional Targets of Phloroglucinol Meroterpenoids

, Authors: Amy Bracken, Colby Gekko, Nina Suss, Emma Lueders, Qi Cui, Qin Fu, Elizabeth Anderson, Sheng Zhang, Mikail Abbasov
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-snx9h
 
Category: Analytical Chemistry
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Review
, Title:

Discussion on designing three chemical instruments

, Authors: Jiehong Luo
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-gwh9j
 
Category: Physical Chemistry
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Working Paper
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Temperature-Dependent Spin-Driven Dimerization Determines the Ultrafast Dynamics of a Copper(II)-Bound Tripyrrindione Radical

, Authors: Anshu Kumar, Benjamin Thompson, Ritika Gautam, Elisa Tomat, Vanessa Huxter
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-lpsms
 
Category: Analytical Chemistry
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Working Paper
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Hsp40 Affinity Profiling Reveals Protein Destabilization Profiles Following Cellular Manganese and Vanadate Exposure

, Authors: Guy Quanrud, Macon Abernathy, Ziqi Lyu, Samantha Ying, Joseph Genereux
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-d2ffl
 
Category: Physical Chemistry
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Working Paper
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Influence of fluorescence lifetime selections and conformational flexibility on brightness of FusionRed variants

, Authors: Srijit Mukherjee, Nancy Douglas, Ralph Jimenez
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-d0fld
 
Category: Catalysis
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Review
, Title:

New insight into the electrochemical CO2 reduction reaction: radical reactions may govern the whole process

, Authors: Youyi Sun
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-3z3gc
 
Category: Inorganic Chemistry
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Working Paper
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Manipulation of Charged Porous Cages as Tunable Platforms for Selective Gas Adsorption

, Authors: Meaghan Deegan, Alexandra Antonio, Kyle Korman, Andrew Ezazi, Glenn Yap, David Powers, Eric Bloch
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-mvsps
 
Category: Materials Chemistry
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Working Paper
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Thermally Activated Delayed Fluorescence Emitters Showing Wide-Range Near-infrared Piezochromism and their use in Deep-Red OLEDs

, Authors: Sudhakar Pagidi, Abhishek Kumar Gupta, David Cordes, Eli Zysman-Colman
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-qq029
 
Category: Materials Chemistry
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Working Paper
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Innate Reprocessability in Engineering Thermosets

, Authors: Julian Cooper, Justine Paul, Nabil Ramlawi, Chaimongkol Saengow, Anisha Sharma, Benjamin Suslick, Randy Ewoldt, Nancy Sottos, Jeffrey Moore
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-sxbg6
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Compound specific isotope analysis to evaluate in situ transformation of a complex mixture of substituted chlorobenzenes in a pilot constructed wetland system

, Authors: Shamsunnahar Suchana, Line Lomheim, Elizabeth Edwards, Paola Barreto Quintero, Elizabeth Erin Mack, Silvia Mancini, Elodie Passeport
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-rbr9x
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Aptamer-based monitoring of drug uptake into cells and vertebrates

, Authors: Eiman A. Osman, Thomas P. Rynes, Lucia Wang, Karen Mruk, Maureen McKeague
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-8xt9p
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Photoswitchable Inhibitors of the Sarco(endo)plasmic Calcium Pump

, Authors: Samuel Hjorth-Jensen, David Konrad, Esben Quistgaard, Line Hansen, Alexander Novak, Hang Chu, Michal Jurášek, Tomáš Zimmermann, Jacob Andersen, Phil Baran, Poul Nissen, Dirk Trauner
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-bl1xc
 
Category: Catalysis
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Working Paper
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ABCD Block Copolymers Using a Multistate Aluminum Complex

, Authors: Shiyun Lin, Maya Vasisht, Ramzi Massad, Hootan Roshandel, Yin-Pok Wong, Paula Diaconescu
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-fj1m5
 
Category: Analytical Chemistry
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An Interpretable and Transferrable Vision Transformer Model for Rapid Materials Spectra Classification

, Authors: Zhenru Chen, Yunchao Xie, Yuchao Wu, Yuyi Lin, Shigetaka Tomiya, Jian Lin
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-fhhr4
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Prediction of Reaction Orthogonality using Machine Learning

, Authors: Hootan Roshandel, Santiago Vargas, Amy Lai, Anastassia Alexandrova, Paula Diaconescu
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-s1hx8
 
Category: Nanoscience
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Working Paper
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Switching Nanoscale Temperature Fields with High-Order Plasmonic Modes in Transition Metal Nanorods

, Authors: Kenji Setoura, Mamoru Tamura, Tomoya Oshikiri, Takuya Iida
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-8zq4n
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Models for the Structure and Function of the Ethylene Receptor

, Authors: Yunfan Zou, Michael Pirrung
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-lpj11
 
Category: Materials Chemistry
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Working Paper
, Title:

Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO2

, Authors: Hori Pada Sarker, Frank Abild-Pedersen, Michal Bajdich
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-cm4p3
 
Category: Catalysis
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Working Paper
, Title:

Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts

, Authors: Julian F. Baumgärtner, Andreas Müller, Scott R. Docherty, Aleix Comas-Vives, Pierre-Adrien Payard, Christophe Copéret
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-qk5f7-v3
 
Category: Catalysis
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Working Paper
, Title:

Palladium Catalyzed C3-(sp2)-H Alkenylation of Pyrroles: A Direct Access to Novel Organic Thermally Activated Delayed Fluorescence (TADF) Materials

, Authors: Javed Y. Shaikh, Anindita Bhowmick, Abhijit Chatterjee, Debasish Laha, Dr. Ramakrishna G. Bhat
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-z95xl
 
Category: Nanoscience
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Working Paper
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Overcoming Solubility Challenges: Liposomal isoCoQ-Carbazole as a Promising Anti-Tumor Agent for Inoperable and Radiation-Insensitive Cancers

, Authors: Diana Lamaa, Catherine Cailleau, Juliette Vergnaud, Julie Mougin, Jérôme Bignon, Mouad Alami, Elias Fattal, Nicolas Tsapis, Abdallah Hamze
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-1nh8l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

First-principles simulation of excitation energy transfer and transient absorption spectroscopy in the CP29 light-harvesting complex

, Authors: Piermarco Saraceno, Vladislav Sláma, Lorenzo Cupellini
Version undefined posted 29 September 2023
Posted
Sep 29, 2023
10.26434/chemrxiv-2023-hrbpx-v2
 
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