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Organic Chemistry

Working Paper

Practical Synthesis of Iboxamycin, a Potent Antibiotic Candidate, in Amounts Suitable for Studies in Animal Infection Models

Jeremy Mason, Daniel W. Terwilliger, Aditya R. Pote, Andrew G. Myers

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Posted

Apr 01, 2021

10.26434/chemrxiv.14333411.v1

Theoretical and Computational Chemistry

Working Paper

Contribution of C−H⋯π Interactions to Polymorphic Transitions of a Molecular Crystal with Disordered Fragments

Takuya Taniguchi, Daisuke Takagi, Toru Asahi

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Posted

Apr 01, 2021

10.26434/chemrxiv.14345843.v1

Earth, Space, and Environmental Chemistry

Working Paper

A Two-Step Process for Conversion of Cellulose to γ-Valerolactone over Raney Ni Catalyst Using H2O as a Hydrogen Source

Yalin Guo, Zhuang Ma, Binbin Jin, Guodong Yao, Jia Duo

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Posted

Apr 01, 2021

10.26434/chemrxiv.14345855.v1

Materials Science

Working Paper

Organic Photovoltaic Behaviour with Centimeter-long Lateral Junctions

Jaseela Palassery Ithikkal, Adrien Girault, Mitsuru Kikuchi, Yusuke Yabara, Seiichiro Izawa, Masahiro Hiramoto

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Posted

Apr 01, 2021

10.26434/chemrxiv.14345318.v1

Materials Science

Working Paper

Morphology Control in 2D Carbon Nitrides: Impact of Particle Size on Optoelectronic Properties and Photocatalysis

Julia Kröger, Alberto Jiménez-Solano, Gökcen Savasci, Vincent Wing-hei Lau, Viola Duppel, Igor Moudrakovski, Kathrin Küster, Tanja Scholz, Andreas Gouder, Marie Luise Schreiter, Filip Podjaski, Christian Ochsenfeld, Bettina Lotsch

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Posted

Apr 01, 2021

10.26434/chemrxiv.14346194.v1

Theoretical and Computational Chemistry

Working Paper

FID-Net: A Versatile Deep Neural Network Architecture for NMR Spectral Reconstruction and Virtual Decoupling

Gogulan Karunanithy, Flemming Hansen

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Posted

Apr 01, 2021

10.26434/chemrxiv.13295888.v3

Materials Science

Working Paper

High-Entropy 2D Carbide MXenes

Srinivasa Kartik Nemani, BOWEN ZHANG, Brian C. Wyatt, Zachary D. Hood, Sukriti Manna, Rasoul Khaledialidusti, Weichen Hong, Michael G. Sternberg, Subramanian Sankaranarayanan, Babak Anasori

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Posted

Apr 01, 2021

10.26434/chemrxiv.14346953.v1

Theoretical and Computational Chemistry

Working Paper

Masked Graph Modeling for Molecule Generation

Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho

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Posted

Apr 01, 2021

10.26434/chemrxiv.13143167.v3

Theoretical and Computational Chemistry

Working Paper

Machine Learning Boosted Docking (HASTEN): An Open-Source Tool To Accelerate Structure-based Virtual Screening Campaigns

Tuomo Kalliokoski

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Posted

Apr 01, 2021

10.26434/chemrxiv.14345849.v2

Catalysis

Working Paper

Catalytic Enantioselective Syn-Hydroxy-Oxyacylation of Electron Deficient Alkenes

Chandra Bhan Pandey, Vikram Singh, Susanta Ghanta, Bhoopendra Twari, BHOOPENDRA TIWARI

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Posted

Apr 01, 2021

10.26434/chemrxiv.14345981.v2

Materials Science

Working Paper

A Topological Stitching Strategy for Biocompatible Wet Adhesion Using Mussel-Inspired Polyurethane

Buyun Chen, Kun Lei, Dandan Zhu, Chongchong Yang, Chengyuan Sun, Wei Xiao, Zhen Zheng, Xinling Wang

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Posted

Apr 01, 2021

10.26434/chemrxiv.14345384.v1

Biological and Medicinal Chemistry

Working Paper

A Study with Peptide Dendrimers Reveals an Extreme pH Dependence of Antibiotic Activity Above pH 7.4

Xingguang Cai, Sacha Javor, Bee-Ha Gan, Thilo Köhler, Jean-Louis Reymond

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Posted

Apr 01, 2021

10.26434/chemrxiv.14208287.v3

Organometallic Chemistry

Working Paper

Solvated Nickel Complexes as Stoichiometric and Catalytic Perfluoroalkylation Agents

Scott T. Shreiber, David Vicic

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Posted

Apr 01, 2021

10.26434/chemrxiv.14346848.v1

Theoretical and Computational Chemistry

Working Paper

Kernel Methods for Predicting Yields of Chemical Reactions

Alexe Haywood, Joseph Redshaw, Magnus Hanson-Heine, Adam Taylor, Alex Brown, Andy Mason, Thomas Gaertner, Jonathan Hirst

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Posted

Apr 01, 2021

10.26434/chemrxiv.14346920.v1

Physical Chemistry

Working Paper

Nonlinear Photocarrier Dynamics and the Role of Shallow Traps in Mixed-Halide Mixed-Cation Hybrid Perovskites

David A. Valverde-Chávez, Esteban Rojas-Gatjens, Jacob Williamson, Sarthak Jariwala, Yangwei Shi, Declan P. McCarthy, Stephen Barlow, Seth R. Marder, David S. Ginger, Carlos Silva

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Posted

Apr 01, 2021

10.26434/chemrxiv.14346236.v1

Catalysis

Working Paper

Rh(III)-Catalyzed Three-Component Syn-Carboamination of Alkenes Using Arylboronic Acids and Dioxazolones

Sumin Lee, Tomislav Rovis

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Posted

Apr 01, 2021

10.26434/chemrxiv.14347277.v1

Physical Chemistry

Working Paper

Calcium Bridging Drives Polysaccharide Co-Adsorption to a Proxy Sea Surface Microlayer

Kimberly Carter-Fenk, Abigail Dommer, Michelle E Fiamingo, Jeongin Kim, Rommie Amaro, Heather Allen

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Posted

Apr 01, 2021

10.26434/chemrxiv.14347265.v1

Catalysis

Working Paper

Nickel-Catalyzed Ipso-Borylation of Silyloxyarenes via C–O Bond Activation

Wesley Pein, Eric Wiensch, John Montgomery

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Posted

Apr 01, 2021

10.26434/chemrxiv.14347352.v1

Organic Chemistry

Working Paper

Light-Mediated Cross-Coupling of Anomeric Trifluoroborates

Eric Miller, Maciej Walczak

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Posted

Apr 01, 2021

10.26434/chemrxiv.14347460.v1

Physical Chemistry

Working Paper

Magnetoelectric Coupling on the Fused Azulene Oligomers

Alexandra Valentim, Daniel J. Garcia, João A. Plascak

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Posted

Apr 01, 2021

10.26434/chemrxiv.14347754.v1

Theoretical and Computational Chemistry

Working Paper

State of the Art Iterative Docking with Logistic Regression and Morgan Fingerprints

Lewis Martin

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Posted

Apr 02, 2021

10.26434/chemrxiv.14348117.v1

Catalysis

Working Paper

Copper-Palladium Core-Shell Bifunctional Nanoelectrocatalyst for Ethanol Oxidation and Hydrogen Evolution Reactions

B naveen, gajjala Rajendra Kumar Reddy, Suresh Kumar Palathedath

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Posted

Apr 02, 2021

10.26434/chemrxiv.14257001.v1

Earth, Space, and Environmental Chemistry

Working Paper

Direct Measurements of Vapor Pressures of Chlorinated Paraffin Congeners from Technical Mixtures

Jort Hammer, Hidenori Matsukami, Hidetoshi Kuramochi, Satoshi Endo

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Posted

Apr 02, 2021

10.26434/chemrxiv.14350481.v1

Theoretical and Computational Chemistry

Working Paper

Transmol: Repurposing Language Model for Molecular Generation

Rustam Zhumagambetov, Vsevolod A. Peshkov, Siamac Fazli

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Posted

Apr 02, 2021

10.26434/chemrxiv.14350610.v1

Analytical Chemistry

Working Paper

Cross-Validation of ELISA and a Portable Surface Plasmon Resonance Instrument for IgG Antibodies Serology with SARS-CoV-2 Positive Individuals

Abdelhadi Djaileb, Maryam Hojjat Jodaylami, Julien Coutu, Pierre Ricard, Mathieu Lamarre, lea rochet, Stella Cellier-Goetghebeur, devin macauley, Benjamin Charron, Vincent Thibault, Keisean Stevenson, Simon Forest, Ludovic S. Live, Nanouk Abonnenc, Anthony Guedon, Patrik Quessy, Jean-Francois Lemay, Omar Farnos, Amine A. Kamen, Matthew Stuible, Christian Gervais, Yves Durocher, François Cholette, Christine Mesa, John Kim, Marie-Pierre Cayer, Marie-Joëlle De Grandmont, Danny Brouard, Sylvie Trottier, Denis Boudreau, Joelle N. Pelletier, Jean-Francois Masson

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Posted

Apr 02, 2021

10.26434/chemrxiv.14347013.v1

Organic Chemistry

Working Paper

Investigation of Base-free Copper-Catalysed Azide–Alkyne Click Cycloadditions (CuAAc) in Natural Deep Eutectic Solvents as Green and Catalytic Reaction Media

Salvatore V. Giofrè, Matteo Tiecco, Angelo Ferlazzo, Roberto Romeo, Gianluca Ciancaleoni, Raimondo Germani, Daniela Iannazzo

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Posted

Apr 02, 2021

10.26434/chemrxiv.13372574.v5

Catalysis

Working Paper

A Photocatalytic Regioselective Hydroaminoalkylation of Aryl-Substituted Alkenes with Simple Amines

Natalia Larionova, Jun Miyatake Ondozabal, Emily G. Smith, Xacobe Cambeiro

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Posted

Apr 02, 2021

10.26434/chemrxiv.14210588.v1

Physical Chemistry

Working Paper

Requirements of Orbital Phase Continuity Revisited: A FMO Approach

Yuji Naruse

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Posted

Apr 02, 2021

10.26434/chemrxiv.14345639.v2

Catalysis

Working Paper

Bifunctional Iminophosphorane Catalyzed Enantioselective Sulfa-Michael Addition to Unactivated α,β-Unsaturated Amides

Daniel Rozsar, Michele Formica, Ken Yamazaki, Trevor Hamlin, Darren J. Dixon

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Posted

Apr 02, 2021

10.26434/chemrxiv.14355422.v1

Organic Chemistry

Working Paper

Formal Syntheses of Dictyodendrins B, C, and E by a Multi-substituted Indole Synthesis

AKira Kabuki, Junichiro Yamaguchi

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Posted

Apr 02, 2021

10.26434/chemrxiv.14355812.v1

Catalysis

Working Paper

Unlocking the Catalytic Hydrogenolysis of Chlorosilanes into Hydrosilanes with Superbases

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

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Posted

Apr 02, 2021

10.26434/chemrxiv.14356154.v1

Analytical Chemistry

Working Paper

Biotechnology-Derived Chitosans with Non-Random Patterns of Acetylation Differ from Conventional Chitosans in Their Properties and Activities

Jasper Wattjes, Sruthi Sreekumar, Anna Niehues, Tamara Mengoni, Ana Carina Loureiro Mendes, Ed Morris, Francisco Goycoolea, Bruno Moerschbacher

Version undefined posted 02 April 2021

Posted

Apr 02, 2021

10.26434/chemrxiv.14356088.v1

Theoretical and Computational Chemistry

Working Paper

Triangular Boron Carbon Nitrides: An Unexplored Family of Chromophores with Unique Properties for Photocatalysis and Optoelectronics

Sebastian Pios, Xiang Huang, Andrzej Sobolewski, Wolfgang Domcke

Version undefined posted 02 April 2021

Posted

Apr 02, 2021

10.26434/chemrxiv.14333456.v1

Polymer Science

Working Paper

Polyethylene Materials with In-Chain Ketones from Catalytic Copolymerization

Maximilian Baur, Fei Lin, Tobias Morgen, Lukas Odenwald, Stefan Mecking

Version undefined posted 02 April 2021

Posted

Apr 02, 2021

10.26434/chemrxiv.14356796.v1

Organic Chemistry

Working Paper

Tethered Silanoxyiodination of Alkenes

Ranjeet Dhokale, Frederick Seidl, Anand H. Shinde, Joel T Mague, Shyam Sathyamoorthi

Version undefined posted 02 April 2021

Posted

Apr 02, 2021

10.26434/chemrxiv.14357336.v1

Earth, Space, and Environmental Chemistry

Working Paper

Formation of Formic Acid from Glucose with Simultaneous Conversion of Ag2O to Ag under Mild Hydrothermal Conditions

Runtian He, Jing Xu, Teng Ma, Jiong Cheng, Binbin Jin

Version undefined posted 03 April 2021

Posted

Apr 03, 2021

10.26434/chemrxiv.14216666.v1

Organic Chemistry

Working Paper

Multimodule Assembly Strategy for Diverted Total Synthesis and Stereochemical Determination of Laingolide A and Laingolide

Chengsen Cui, Yecai Lai, Wei-Min Dai

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14347145.v1

Materials Science

Working Paper

Conversion of Wood into Hierarchically Porous Charcoal in the 200-Gram-Scale Using Home-Built Kiln

Long Leonel, Pablo Arnal

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Posted

Apr 05, 2021

10.26434/chemrxiv.14347721.v1

Organometallic Chemistry

Working Paper

Low-Valent Tungsten Redox Catalysis Enables Controlled Isomerization and Carbonylative Functionalization of Alkenes

Tanner Jankins, William Bell, Yu Zhang, Zi-Yang Qin, Milan Gembicky, Peng Liu, Keary Engle

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14362238.v1

Materials Science

Working Paper

Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective

Michelle Ernst, Ganna Gryn'ova

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14363024.v1

Organic Chemistry

Working Paper

Hydrothermal Water Enabling One-Pot Transformation of Amines to Alcohols

Lanxin Wu, Jiong Cheng, Xiaoguang Wang, Yang Yang

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14363471.v1

Catalysis

Working Paper

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2

Mengru Li, Sung Sakong, Axel Gross

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Posted

Apr 05, 2021

10.26434/chemrxiv.14363567.v1

Organometallic Chemistry

Working Paper

Copper–Ligand Cooperativity in H2 Activation Enables the Synthesis of Copper Hydride Complexes

Alicia Aloisi, Etienne Crochet, Emmanuel Nicolas, Jean-Claude Berthet, Camille Lescot, Pierre Thuéry, Thibault Cantat

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.13688335.v2

Theoretical and Computational Chemistry

Working Paper

Titr-DMD – A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

David Reilley, Anastassia N. Alexandrova, Jian Wang, Nikolay Dokholyan

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.13717870.v2

Materials Science

Working Paper

Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers and Activation Volumes

Bo Chen, Vincent Crespi, Roald Hoffmann

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Posted

Apr 05, 2021

10.26434/chemrxiv.14347163.v2

Biological and Medicinal Chemistry

Working Paper

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Ruidan Shen, Rory Crean, Sean Johnson, Shina Caroline Lynn Kamerlin, Alvan C. Hengge

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.13604504.v2

Earth, Space, and Environmental Chemistry

Working Paper

Water as Hydrogen Source for Highly Efficient Conversion of Biomass-Derived Levulinic Acid into γ-Valerolactone over Raney Ni Catalyst

Zhuang Ma, Binbin Jin, Yalin Guo, Xuejun Li, Guodong Yao, Yangyuan Zhou

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14365583.v1

Earth, Space, and Environmental Chemistry

Working Paper

One-Pot Reduction of Metal Oxides/Salts with Carbohydrate Biomass Under Mild Hydrothermal Conditions

Yangyuan Zhou, Li Wang, Guodong Yin, Guodong Yao, Xu Zeng, Jianfu Zhao

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14367566.v1

Theoretical and Computational Chemistry

Working Paper

Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup"

Alon Grinberg Dana, Haoyang Wu, Duminda Ranasinghe, Frank C. Pickard IV, Geoffrey P. F. Wood, Todd Zelesky, Gregory W. Sluggett, Jason Mustakis, William H. Green

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14368193.v1

Physical Chemistry

Working Paper

The Use of Zeolite-Based Geopolymers as Adsorbent for Copper Removal from Aqueous Media

Haci Baykara, Maria de Lourdes Mendoza Solorzano, Jose Javier Delgado Echeverria, Mauricio H. Cornejo, Clotario V. Tapia-Bastidas

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14368982.v1

Polymer Science

Working Paper

Polyplex-Loaded Hydrogels for Local Gene Delivery to Human Dermal Fibroblasts

Jose Antonio Duran-Mota, Júlia Quintanas Yani, Benjamin Almquist, Salvador Borrós, Nuria Oliva, Nuria Oliva-Jorge

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14369261.v1

Organic Chemistry

Working Paper

Copper-Catalyzed Selective Arylation of Oxadiazolones by Diaryliodonium Salts

Natalia Soldatova, Artem Semenov, Kirill Geyl, Sergey Baykov, Anton Shetnev, Anna Konstantinova, Mikhail Korsakov, Mekhman Yusubov, Pavel Postnikov

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14368985.v1

Catalysis

Working Paper

N-Phenylputrescine (NPP): A Natural Product Inspired Amine Donor for Biocatalysis

Catherine McKenna, Mária Štiblariková, Irene De Silvestro, Dominic Campopiano, Andrew Lawrence

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14369663.v1

Inorganic Chemistry

Working Paper

Toward Elusive Iodoplumbic Acid HPbI3: High-Energy Isochoric Synthesis of Hydronium Forms of the PbI3- Anion at Elevated Temperature and Pressure

Szymon Sobczak, Athena M. Fidelli, Jean-Louis Do, George P. Demopoulos, Audrey Moores, Tomislav Friscic, Andrzej Katrusiak

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14369813.v1

Organic Chemistry

Working Paper

Nickel-Catalyzed Reductive Coupling of Unactivated Alkyl Bromides and Aliphatic Aldehydes

Cole Cruz, John Montgomery

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14369888.v1

Theoretical and Computational Chemistry

Working Paper

Extensive Evaluation of Force Fields for G-Quadruplexes

Na Li, Tong Zhu

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14369897.v1

Analytical Chemistry

Working Paper

Barrier-Free Microfluidic Paper Analytical Devices for Multiplex Colorimetric Detection of Analytes

Ayushi Chauhan, Bhushan Toley

Version undefined posted 05 April 2021

Posted

Apr 05, 2021

10.26434/chemrxiv.14370308.v1

Theoretical and Computational Chemistry

Working Paper

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.14370527.v1

Physical Chemistry

Working Paper

Simulation Meets Experiment: Unraveling the Properties of Water in Metal-Organic Frameworks Through Vibrational Spectroscopy

Kelly M. Hunter, Jackson Wagner, Mark Kalaj, Wei Xiong, Paesani Lab, Francesco Paesani

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.14370764.v1

Organic Chemistry

Working Paper

Facile Manner in Regulating the Graphene-Shelled Structure of Cobalt Nanoparticles for the Synthesis of Amines

Xiuzheng Zhuang, Jianguo Liu, Longlong Ma, 修政庄

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.14370944.v1

Catalysis

Working Paper

Surface Molecule Manipulated Pt/TiO2 Catalysts for Selective Hydrogenation of Cinnamaldehyde

Ran Tao, Bing-Qian Shan, Hao-Di Sun, Meng Ding, Qing-Song Xue, Jin-Gang Jiang, Wu Peng, Kun Zhang

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.14368838.v2

Earth, Space, and Environmental Chemistry

Working Paper

Photoluminescent Carbon Dot-Intercalated Bentonite: A Light Responsive Nanohybrid for Lead Removal

Khouloud Jlassi, Abdelgalil Khalaf Ahmed, Hafsa Mutahir, Mostafa H. Sliem, Aboubakr M. Abdullah, Mohamed Chehimi, Igor Krupa

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.13655450.v2

Organic Chemistry

Working Paper

Microwave-assisted Automated Glycan Assembly

José Danglad Flores, Sabrina Leichnitz, Eric T. Sletten, A. Abragam Joseph, Klaus Bienert, Kim Le Mai Hoang, Peter H. Seeberger

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.14292476.v2

Materials Science

Working Paper

Constructing Narrowband Thermally Activated Delayed Fluorescence Materials with Emission Maxima Beyond 560 nm Based on Frontier Molecular Orbital Engineering

Xinliang Cai, Yincai Xu, Qingyang Wang, Chenglong Li, Yue Wang

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.14371073.v1

Biological and Medicinal Chemistry

Working Paper

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.14371967.v1

Catalysis

Working Paper

Ligand-Metal Charge Transfer Induced via Adjustment of Textural Properties Controls the Performance of Single-Atom Catalysts During Photocatalytic Degradation

Jiaxu Liu, Yajun Zou, Daniel Cruz, Aleksandr Savateev, Markus Antonietti, Gianvito Vilé

Version undefined posted 06 April 2021

Posted

Apr 06, 2021

10.26434/chemrxiv.13679143.v2

Physical Chemistry

Working Paper

Establishing Design Principles for Emissive Organic SWIR Chromophores from Energy Gap Laws

Hannah Friedman, Emily Cosco, Timothy Atallah, Shang Jia, Ellen Sletten, Justin Caram

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14374493.v1

Materials Science

Working Paper

First-Principles Investigation of Ti2CSO and Ti2CSSe Janus MXene Structures for Li and Mg Electrodes

Edirisuriya Siriwardane, Jianjun Hu

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14374562.v1

Earth, Space, and Environmental Chemistry

Working Paper

Facile Conversion of Levulinic Acid and Glucose to γ-Valerolactone over Raney-Ni Catalyst Without an External Hydrogen Donor

Runtian He, Zhuang Ma, Guodong Yao, Jing Xu

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14371973.v1

Biological and Medicinal Chemistry

Working Paper

Biosynthetic Crossover of 5-Lipoxygenase and Cyclooxygenase-2 Yields 5-Hydroxy-PGE2 and 5-Hydroxy-PGD2

Fumie Nakashima, Takashi Suzuki, Odaine N. Gordon, Dominic Golding, Toshiaki Okuno, Juan Antonio Gimenez-Bastida, Takehiko Yokomizo, Claus Schneider

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14376866.v1

Energy

Working Paper

Efficiency Gains for Thermally Coupled Solar Hydrogen Production in Extreme Cold

Moritz Kölbach, Kira Rehfeld, Matthias May

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14377049.v1

Physical Chemistry

Working Paper

A New Imaginary Term in the 2nd Order Nonlinear Susceptibility from Charged Interfaces

Emily Ma, Jeongmin Kim, Yangdongling Liu, Emilie Lozier, Thomas Miller, Hongfei Wang, Franz Geiger, Paul ohno

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14378810.v1

Chemical Education

Working Paper

Customized Software Environment for Remote Learning: Providing Students a Specialized Learning Experience

Thomas Gerlach, Lukas Schauer, Michael Rademacher, Wolfgang Heiden, Karl Kirschner

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14356970.v1

Biological and Medicinal Chemistry

Working Paper

Analytical Performance of a FRET-Based Point-of-Care Immunoassay for the Quantitation of C-Reactive Protein in Serum and Finger Prick Capillary Whole Blood

Rukmini Reddy, Raj Srikrishnan, Bayda Bahur, Kevin Chon, Stefan Westin, Matthew Wong, Bright Sagoe, Kurt Bray, Valerie Day, Larry Mimms, Michael Hale

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14368487.v1

Physical Chemistry

Working Paper

Boosting Dissolution-Dynamic Nuclear Polarization by Multiple-Step Dipolar Order Mediated 1H->13C Cross-Polarization

Stuart J. Elliott, Olivier Cala, Quentin Chappuis, Samuel Cousin, Morgan Ceillier, Venita Decker, Sami Jannin

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14377046.v1

Inorganic Chemistry

Working Paper

Two, three, or not to be? Elucidating Multiple Bonding in d6 Pseudotetrahedral Oxo and Imide Complexes

Joel Gardner, Joseph Schneider, John Anderson

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14378525.v1

Organometallic Chemistry

Working Paper

Microfluidic-like Fabrication of a Vanadium-Cured Bioadhesive by Mussels

Tobias Priemel, Gurveer Palia, Frank Förste, Franziska Jehle, Ioanna Mantouvalou, Paul Zaslansky, Luca Bertinetti, Matthew Harrington

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14378681.v1

Physical Chemistry

Working Paper

A Soft On/Off Switch Based on the Electrochemically Reversible H-J Interconversion of a Floating Porphyrin Membrane

Andrés F. Molina-Osorio, Sho Yamamoto, Alonso Gamero-Quijano, Hirohisa Nagatani, Micheal D. Scanlon

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14378897.v1

Theoretical and Computational Chemistry

Working Paper

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

Yaping Wen, Bohan Yan, Theophile Gaudin, Jing Ma, Haibo Ma

Version undefined posted 07 April 2021

Posted

Apr 07, 2021

10.26434/chemrxiv.14379065.v1

Materials Science

Working Paper

Area Selective Deposition of Metals from the Electrical Resistivity of the Substrate

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Version undefined posted 08 April 2021

Posted

Apr 08, 2021

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Apr 08, 2021

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Apr 08, 2021

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Theoretical and Computational Chemistry

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Version undefined posted 08 April 2021

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Version undefined posted 08 April 2021

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Apr 08, 2021

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Version undefined posted 08 April 2021

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Apr 08, 2021

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Apr 08, 2021

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Version undefined posted 08 April 2021

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Apr 08, 2021

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Version undefined posted 08 April 2021

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Apr 08, 2021

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Version undefined posted 08 April 2021

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Apr 08, 2021

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Chemical Engineering and Industrial Chemistry

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Version undefined posted 09 April 2021

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Apr 09, 2021

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Chemical Engineering and Industrial Chemistry

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Version undefined posted 09 April 2021

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Apr 09, 2021

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Apr 09, 2021

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Theoretical and Computational Chemistry

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Apr 09, 2021

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Materials Chemistry

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Apr 09, 2021

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Inorganic Chemistry

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Catalysis

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Apr 09, 2021

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Version undefined posted 09 April 2021

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Apr 09, 2021

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Theoretical and Computational Chemistry

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Apr 09, 2021

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Organic Chemistry

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Nanoscience

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Apr 09, 2021

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Apr 09, 2021

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Physical Chemistry

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Chemical Education

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Biological and Medicinal Chemistry

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Apr 12, 2021

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Theoretical and Computational Chemistry

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Apr 12, 2021

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Apr 12, 2021

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Version undefined posted 12 April 2021

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Apr 12, 2021

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Theoretical and Computational Chemistry

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Apr 12, 2021

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Apr 12, 2021

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Biological and Medicinal Chemistry

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Apr 12, 2021

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Apr 12, 2021

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Apr 12, 2021

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Materials Chemistry

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Apr 13, 2021

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Version undefined posted 13 April 2021

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Apr 13, 2021

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Organic Chemistry

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Apr 13, 2021

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Version undefined posted 13 April 2021

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Version undefined posted 13 April 2021

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Version undefined posted 13 April 2021

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Version undefined posted 13 April 2021

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Version undefined posted 13 April 2021

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Version undefined posted 13 April 2021

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Version undefined posted 14 April 2021

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Apr 15, 2021

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Analytical Chemistry

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Version undefined posted 15 April 2021

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Version undefined posted 15 April 2021

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Version undefined posted 15 April 2021

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Version undefined posted 15 April 2021

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Version undefined posted 15 April 2021

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Version undefined posted 15 April 2021

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Version undefined posted 15 April 2021

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Version undefined posted 15 April 2021

Posted

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Version undefined posted 15 April 2021

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Apr 15, 2021

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Apr 15, 2021

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Apr 15, 2021

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Organic Chemistry

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Apr 15, 2021

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Theoretical and Computational Chemistry

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Apr 15, 2021

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Physical Chemistry

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Apr 15, 2021

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Physical Chemistry

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Apr 15, 2021

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Physical Chemistry

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Apr 15, 2021

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Biological and Medicinal Chemistry

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Apr 15, 2021

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Physical Chemistry

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Apr 15, 2021

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Theoretical and Computational Chemistry

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Apr 15, 2021

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Apr 15, 2021

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Organic Chemistry

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Apr 15, 2021

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Energy

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Apr 15, 2021

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Physical Chemistry

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Apr 15, 2021

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Theoretical and Computational Chemistry

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Apr 16, 2021

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Chemical Education

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Apr 16, 2021

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Organic Chemistry

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Apr 16, 2021

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Materials Science

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Apr 16, 2021

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Materials Science

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Apr 16, 2021

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Catalysis

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Version undefined posted 16 April 2021

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Apr 16, 2021

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Physical Chemistry

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Apr 16, 2021

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Nanoscience

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Version undefined posted 16 April 2021

Posted

Apr 16, 2021

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Organic Chemistry

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Apr 16, 2021

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Catalysis

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Unified Mechanistic Understanding of CO2 Reduction to CO on Transition Metal and Single Atom Catalysts

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Apr 16, 2021

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Polymer Science

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Apr 16, 2021

10.26434/chemrxiv.14428091.v1

Theoretical and Computational Chemistry

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Version undefined posted 16 April 2021

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Apr 16, 2021

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Biological and Medicinal Chemistry

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Version undefined posted 19 April 2021

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Apr 19, 2021

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Theoretical and Computational Chemistry

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Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model

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Version undefined posted 19 April 2021

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Apr 19, 2021

10.26434/chemrxiv.14439080.v1

Theoretical and Computational Chemistry

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Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

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Apr 19, 2021

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Physical Chemistry

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Version undefined posted 19 April 2021

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Apr 19, 2021

10.26434/chemrxiv.12670952.v3

Earth, Space, and Environmental Chemistry

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Water-Gas Shift Reaction Produces Formate at Extreme Pressures and Temperatures in Deep Earth Fluids

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Apr 19, 2021

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Materials Science

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The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants

Anna Piras, Ganna Gryn'ova

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Apr 19, 2021

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Materials Science

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Apr 19, 2021

10.26434/chemrxiv.14439548.v1

Materials Science

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Highly Selective Ultrafast Circularly Polarized Photodiodes Based on π-Conjugated Polymers

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Version undefined posted 19 April 2021

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Apr 19, 2021

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Organic Chemistry

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Apr 19, 2021

10.26434/chemrxiv.14442290.v1

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Version undefined posted 19 April 2021

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Apr 19, 2021

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Inorganic Chemistry

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Apr 19, 2021

10.26434/chemrxiv.14442767.v1

Materials Science

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Developing a SARS-CoV-2 Antigen Test Using Engineered Affinity Proteins

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Version undefined posted 19 April 2021

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Apr 19, 2021

10.26434/chemrxiv.14442785.v1

Inorganic Chemistry

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Version undefined posted 19 April 2021

Posted

Apr 19, 2021

10.26434/chemrxiv.14444315.v1

Biological and Medicinal Chemistry

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Development of the First Aliphatic 18F-Labeled Tetrazine Suitable for Pretargeted PET Imaging – Expanding the Bioorthogonal Tool Box

Umberto Maria Battisti, Klas Bratteby, Jesper Tranekjær Jørgensen, Lars Hvass, Vladimir Shalgunov, Hannes Mikula, Andreas Kjaer, Matthias Herth

Version undefined posted 19 April 2021

Posted

Apr 19, 2021

10.26434/chemrxiv.14444363.v1

Biological and Medicinal Chemistry

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Identification of the FDA-Approved Drug Pyrvinium as a Novel Inhibitor of PD-1/PD-L1 Interaction

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Version undefined posted 19 April 2021

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Apr 19, 2021

10.26434/chemrxiv.14438861.v1

Inorganic Chemistry

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An Isolable Mononuclear Palladium(I) Amido Complex

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Version undefined posted 19 April 2021

Posted

Apr 19, 2021

10.26434/chemrxiv.14445243.v1

Inorganic Chemistry

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Alkyl vs Aryl Modifications: A Comparative Study on Modular Modifications of Triphenylphosphonium Mitochondrial Vectors

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Version undefined posted 19 April 2021

Posted

Apr 19, 2021

10.26434/chemrxiv.14445327.v1

Organic Chemistry

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Multi-task Bayesian Optimization of Chemical Reactions

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Version undefined posted 20 April 2021

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Apr 20, 2021

10.26434/chemrxiv.13250216.v2

Theoretical and Computational Chemistry

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Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2

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Version undefined posted 20 April 2021

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Apr 20, 2021

10.26434/chemrxiv.13500765.v3

Theoretical and Computational Chemistry

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Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Henry Rzepa

Version undefined posted 20 April 2021

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Apr 20, 2021

10.26434/chemrxiv.13560260.v2

Theoretical and Computational Chemistry

Working Paper

Machine Learning of Atomic Forces from Quantum Mechanics: a Model Based on Pairwise Interatomic Forces

Ismaeel Ramzan, Linghan Kong, Richard Bryce, Neil Burton

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14449875.v1

Theoretical and Computational Chemistry

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MERMAID: An Open Source Automated Hit-to-Lead Method Based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14450313.v1

Organic Chemistry

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Catalytic Radical-Polar Crossover Ritter Reaction

Eric Touney, Riley Cooper, Sarah Bredenkamp, David George, Sergey Pronin

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14450580.v1

Catalysis

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Highly Site-Selective Direct C−H Bond Functionalization of Unactivated Arenes with Propargyl α‑Aryl-α-diazoacetates via Scandium Catalysis

Balu S. Navale, Debasish Laha, Subhrashis Banerjee, Kumar Vanka, Prof. Dr. Ramakrishna G. Bhat

Version undefined posted 20 April 2021

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Apr 20, 2021

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Energy

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Exploring Aliovalent Substitutions in the Lithium Halide Superionic Conductor Li3-xIn1-xZrxCl6 (0 ≤ X ≤ 0.5)

Bianca Helm, Roman Schlem, Bjöern Wankmiller, Ananya Banik, Ajay Gautam, Justine Ruhl, Cheng Li, Michael Ryan Hansen, Wolfgang Zeier

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14449620.v1

Catalysis

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Isodesmic C–H Functionalization: Carboxyl-Assisted Remote meta- and ortho-C–H Iodination of Arenes via Shuttle Catalysis

Shangda Li, Chunhui Zhang, Lei Fu, Hang Wang, Lei Cai, Xiaoxi Chen, Xinchao Wang, Gang Li

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

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Catalysis

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Spirocyclizative Remote Arylcarboxylation of Non-Activated Arenes with CO2 via Visible-Light-Induced Reductive Dearomatization

yuzhen gao, Hao Wang, Zhuomin Chi, Lei Yang, Chunlin Zhou, Gang Li

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14449728.v1

Catalysis

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Ligand-to-Copper Charge Transfer: A General Catalytic Approach to Aromatic Decarboxylative Functionalization

Tiffany Q. Chen, P. Scott Pedersen, Nathan W. Dow, Remi Fayad, Cory E. Hauke, Michael C. Rosko, Evgeny O. Danilov, David C. Blakemore, Anne-Marie Dechert-Schmitt, Thomas Knauber, Felix N. Castellano, David W. C. MacMillan

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

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Catalysis

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Dual-Function Enzyme Catalysis for Enantioselective Carbon–Nitrogen Bond Formation

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Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14452158.v1

Nanoscience

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Dendron-Polymer Hybrids as Tailorable Coronae of Single-Walled Carbon Nanotube

Verena Wulf, Gadi Slor, Parul Rathee, Roey J. Amir, Gili Bisker

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14452785.v1

Chemical Engineering and Industrial Chemistry

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Genetic Engineering of Chromobacterium Vaccinii DSM 25150 for Improved Production of FR900359

Dominik Pistorius, Kathrin Buntin, Caroline Bouquet, Etienne Richard, Eric Weber, Séverine Wollbrett

Version undefined posted 20 April 2021

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Apr 20, 2021

10.26434/chemrxiv.14452797.v1

Theoretical and Computational Chemistry

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A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner

Version undefined posted 20 April 2021

Posted

Apr 20, 2021

10.26434/chemrxiv.14453106.v1

Biological and Medicinal Chemistry

Working Paper

Subunit Vaccine Against Sars-Cov-2 Using CTL and HTL Epitopes

Laila zahra, Yaser Daanial Khan

Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14447016.v1

Theoretical and Computational Chemistry

Working Paper

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

Tom Young, Tristan Johnston-Wood, Volker Deringer, Fernanda Duarte

Version undefined posted 21 April 2021

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Apr 21, 2021

10.26434/chemrxiv.13856123.v2

Catalysis

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Nickel-Catalyzed Reductive Arylation of Redox Active Esters for the Synthesis of α-Aryl Nitriles – Role of a Chlorosilane Additive

Nick Michel, Racquel Edjoc, Emmanuel Fagbola, Jonathan Hughes, Louis-Charles Campeau, Sophie Rousseaux

Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14450007.v2

Organic Chemistry

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Investigating 3,3-Diaryloxetanes as Potential Bioisosteres in Drug Discovery

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

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Inorganic Chemistry

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Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with a Highly Disordered Structure

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

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Catalysis

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A Mechanistic Investigation of the Suzuki Polycondensation Reaction Using MS/MS Methods

Michelle Ting, Lars Yunker, Ian Chagunda, Katherine Hatlelid, Meghan Vieweg, J Scott McIndoe

Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14454585.v1

Catalysis

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Free-base Porphyrin Polymer for Bifunctional Electrochemical Water Splitting

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14454681.v1

Biological and Medicinal Chemistry

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Vesicle Viewer: Online Analysis of Small Angle Scattering from Lipid Vesicles

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

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Organometallic Chemistry

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Jesse Murillo, Rina Bhowmick, Katie L. M. Harriman, Alejandra Gomez-Torres, Joshua Wright, Robert W. Meulenberg, Pere Miro Ramirez, Alejandro J. Metta-Magaña, Muralee Murugesu, Bess Vlaisavljevich, Skye Fortier

Version undefined posted 21 April 2021

Posted

Apr 21, 2021

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Inorganic Chemistry

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14456394.v1

Biological and Medicinal Chemistry

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Attenuating Fibrotic Markers of Patient-Derived Dermal Fibroblasts by Thiolated Lignin Composites

Jorge Belgodere, Dongwan Son, Bokyoung Jeon, Jongwon Choe, Anna Guidry, Adam Bao, Syed Zamin, Umang Parikh, Swathi Balaji, Myungwoong Kim, Jangwook Jung

Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14060564.v2

Organometallic Chemistry

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Daria Timofeeva, David Lindsay, William Kerr, David Nelson

Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14454291.v1

Organic Chemistry

Working Paper

Synthesis of a Highly Aromatic and Planar [10]Annulene

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14458653.v1

Physical Chemistry

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Autonomous Capillary Microfluidic Devices with Constant Flow Rate and Temperature-Controlled Valving

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

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Catalysis

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

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Theoretical and Computational Chemistry

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Version undefined posted 21 April 2021

Posted

Apr 21, 2021

10.26434/chemrxiv.14456562.v1

Biological and Medicinal Chemistry

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Version undefined posted 22 April 2021

Posted

Apr 22, 2021

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Materials Science

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Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14459313.v1

Nanoscience

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Tunability of Interactions Between the Core and Shell in Rattle-Type Particles Studied with Liquid-Cell Electron Microscopy

Tom Welling, Kanako Watanabe, Albert Grau-Carbonell, Joost de Graaf, Daisuke Nagao, Arnout Imhof, Marijn A. van Huis, Alfons Van Blaaderen

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14459826.v1

Materials Science

Working Paper

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

Diego Cortes-Arriagada, Kerry Wrighton-Araneda

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14447982.v2

Materials Science

Working Paper

Synchrotron-Based Nano-XANES Reveals Intracellular Heterogeneity of Iron Species in Magnetotactic Bacteria

Daniel M Chevrier, Elisa Cerdá-Doñate, Yeseul Park, Fernando Cacho-Nerin, Miguel Gomez-Gonzalez, René Uebe, Damien Faivre

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14461932.v1

Theoretical and Computational Chemistry

Working Paper

Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge

Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, karol francisco, Carlo Ballatore, Stefan Kast, David Mobley

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14461962.v1

Theoretical and Computational Chemistry

Working Paper

Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids

Pratik Dhakal, Jindal Shah

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14459856.v1

Organic Chemistry

Working Paper

Ni-Catalyzed Aryl Sulfide Synthesis through an Aryl Exchange Reaction

Ryota Isshiki, Miki B. Kurosawa, Kei Muto, Junichiro Yamaguchi

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14462376.v1

Organometallic Chemistry

Working Paper

A Boron-Transfer Mechanism Mediating the Thermally Induced Revival of Frustrated Carbene−Borane Pairs from their Shelf-Stable Adducts

Yoichi Hoshimoto, Mahiro Sakuraba, Takuya Kinoshita, Masaki Ohbo, Manussada Ratanasak, Jun-ya Hasegawa, Sensuke Ogoshi

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14462391.v1

Materials Chemistry

Working Paper

Polymer-Stretching-Regulated Microscopic Photoluminescence of Vibration-Induced Emission (VIE) Molecules

Fan Gu, Yuanhao Li, Tao Jiang, Jianhua Su, Xiang Ma, He Tian

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14464710.v1

Organic Chemistry

Working Paper

A Universal Strategy for Organic Fluid Phosphorescence Materials

Siyu Sun, Jie Wang, Liangwei Ma, Xiang Ma, He Tian

Version undefined posted 22 April 2021

Posted

Apr 22, 2021

10.26434/chemrxiv.14464791.v1

Inorganic Chemistry

Working Paper

Photoreductive Chlorine Elimination from a Ni(III)Cl2 Complex Supported by a Tetradentate Pyridinophane Ligand

Hanah Na, Michael B. Watson, Fenghzi Tang, Nigam P. Rath, Liviu M. Mirica

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14456661.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Focused Laser Spike Dewetting as a Rheology Method for Soft Matter Thin Films

Tianxing Ma, Alex Liu, Michael P. Nitzsche, Yi Jin, Kyle Buznitsky, Adithya Sridhar, Dennis Chacko, Zahra Fakhraai, Jonathan Singer

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14396330.v2

Inorganic Chemistry

Working Paper

Pressure-Induced Jahn-Teller Switch in the Homoleptic Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Orbital Reordering by Unconventional Degrees of Freedom

Rebecca Scatena, Michał Andrzejewski, Roger Johnson, Piero Macchi

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14465379.v1

Physical Chemistry

Working Paper

Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach

Filippo Balzaretti, Maria von Einem, Luca Gerhards, Wilke Dononelli, Tim Stauch, Thorsten Klüner, Susan Köppen

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14465436.v1

Materials Science

Working Paper

A High-k and Low Energy-disorder Spiro-nanopolymer Semiconductor

Dongqing Lin, Wenhua Zhang, Hang Yin, Haixia Hu, Chaoyang Dong, Yongxia Wang, Xinmiao Xie, Le Wang, Hongkai Hu, Yongxia Yan, Haifeng Ling, Jin’an Liu, Yue Qian, Lei Tang, Linghai Xie, Hao Zhang, He Zhang, Shasha Wang, Ying Wei, Xuefeng Guo, Dan Lu, Wei Huang

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14465343.v1

Energy

Working Paper

A High-Performance 75 W Direct Ammonia Fuel Cells Stack

Teng Wang, Yun Zhao, Brian P. Setzler, Reza Abbasi, Shimshon Gottesfeld, Yushan Yan

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14465988.v1

Analytical Chemistry

Working Paper

Traffic, Drugs, Mental Health, and Disinfectants: Changes in Sewage Sludge Chemical Signatures During a COVID-19 Community Lockdown

Sara Nason, Elizabeth Lin, Brian D. Eitzer, Jeremy P. Koelmel, Jordan Peccia

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.13562525.v2

Catalysis

Working Paper

Exponential Amplification Using Photoredox Autocatalysis

Seunghyeon Kim, Alejandra Martinez Dibildox, Alan Aguirre-Soto, Hadley Sikes

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14471244.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Chemical Compositions in Modified Salinity Waterflooding of Carbonate Reservoirs -- Experiment

Maxim Yutkin, Clayton J. Radke, Tadeusz Patzek

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14459319.v1

Biological and Medicinal Chemistry

Working Paper

Flavin-Tag: A Facile Method for Site-Specific Labeling of Proteins with a Flavin Fluorophore

Yapei Tong, Misun Lee, Jeroen Drenth, Marco Fraaije

Version undefined posted 23 April 2021

Posted

Apr 23, 2021

10.26434/chemrxiv.14473101.v1

Physical Chemistry

Working Paper

A Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions

Leandro Rezende Franco, André Luiz Sehnem, Antônio Martins Figueiredo Neto, Kaline Coutinho

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14460153.v1

Materials Chemistry

Working Paper

Is Configurational Entropy the Main Stabilizing Term in Rock-Salt Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O High-Entropy Oxide?

Martina Fracchia, Mauro Coduri, Maela Manzoli, Paolo Ghigna, Umberto Anselmi-Tamburini

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14464980.v1

Physical Chemistry

Working Paper

NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water

Susan Köppen, Verena Kristin Gupta, Filippo Balzaretti, Pu Gou, Thomas Frauenheim, Adriel Dominguez Garcia

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14465163.v1

Inorganic Chemistry

Working Paper

A Zirconium Metal-Organic Framework with SOC Topological Net for Catalytic Peptide Bond Hydrolysis

Sujing Wang, Antoine Tissot, Guillaume Maurin, Tatjana Parac-Vogt, Christian Serre, Hong Giang T. Ly, Mohammad Wahiduzzaman, Iurii Dovgaliuk

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14472681.v1

Agriculture and Food Chemistry

Working Paper

Synergistic Effect of a Mixed Culture in Solid-state Fermentation

Adwin Ong, Ken Chi Lik Lee

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14483262.v1

Organic Chemistry

Working Paper

Mechanism-Based Design of Quinoline Potassium Acyltrifluoroborates (KATs) for Rapid Amide-Forming Ligations at Physiological pH

Matthias Tanriver, Yi-Chung Dzeng, Erwin Lam, Jeffrey Bode

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14474166.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Machine Learning as a Tool to Engineer Microstructures: Morphological Prediction of Tannin-Based Colloids Using Bayesian Surrogate Models

Soo-Ah Jin, Tero Kämäräinen, Patrick Rinke, Orlando J. Rojas, Milica Todorovic

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14477691.v1

Biological and Medicinal Chemistry

Working Paper

Bent to Bind: Exploiting the Programmed Cell Death-1 (PD-1) Receptor Plasticity to Design Pembrolizumab H3 Loop Mimics

Mehdi Zaghouani, Guangkuan zhao, Alexis Richaud, Medhi Wangpaichitr, Niramol Savaraj, Stephane Roche

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14477730.v1

Biological and Medicinal Chemistry

Working Paper

From Aggregation to Inhibition: N-Amination Converts Amyloidogenic Tau Peptides into Soluble Antagonists of Cellular Seeding

Kamlesh Makwana, Matthew P. Sarnowski, Jiyuan Miao, Yu-Shan Lin, Juan Del Valle

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14478225.v1

Analytical Chemistry

Working Paper

Vesicular Release Dynamics are Altered by Interaction between Chemical Cargo and Vesicle Membrane Lipids

Farzaneh Asadpour, Xinwei Zhang, Mohammad Mazloum-Ardakani, Maysam Mirzaei, Soodabeh Majdi, Andrew Ewing

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14473377.v1

Energy

Working Paper

High Energy Density Single Crystal NMC/Li6PS5Cl Cathodes for All-Solid-State Lithium Metal Batteries

Christopher Doerrer, Isaac Capone, Sudarshan Narayanan, Junliang Liu, Christopher Grovenor, Mauro Pasta, Patrick Grant

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14479215.v1

Polymer Science

Working Paper

Tuning the Thermogelation and Rheology of Poly(2-Oxazoline)/poly(2-Oxazine)s Based Thermosensitive Hydrogels for 3D Bioprinting.

Malik Salman Haider, Taufiq Ahmad, Mengshi Yang, Chen Hu, Lukas Hahn, Philipp Stahlhut, Jürgen Groll, Robert Luxenhofer

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14472114.v1

Materials Science

Working Paper

A Thermogelling Organic-Inorganic Hybrid Hydrogel with Excellent Printability, Shape Fidelity and Cytocompatibility for 3D Bioprinting

Chen Hu, Taufiq Ahmad, Malik Salman Haider, Lukas Hahn, Philipp Stahlhut, Jürgen Groll, Robert Luxenhofer

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14447676.v1

Organic Chemistry

Working Paper

Role of Additives to Overcome Limitations of Intermolecular Rhodium-Catalyzed Asymmetric Cyclopropanation

Jack C. Sharland, Bo Wei, David J. Hardee, Timothy R Hodges, Wei Gong, Eric Voight, Huw Davies

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14479593.v1

Catalysis

Working Paper

Copper Sulfide as the Cation Exchange Template for Synthesis of Bimetallic Catalysts for CO2 Electroreduction

Jinghan Li, Junrui Li, Chaochao Dun, Di Zhang, Jiajun Gu, Jeffrey J. Urban, Joel Ager

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14479836.v1

Theoretical and Computational Chemistry

Working Paper

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

Christos Lamprakis, Ioannis Andreadelis, John Manchester, Camilo Velez-Vega, José S. Duca, Zoe Cournia

Version undefined posted 26 April 2021

Posted

Apr 26, 2021

10.26434/chemrxiv.14479872.v1

Organic Chemistry

Working Paper

Thermosensitive Fluorescent Liposomes

Jin Heng Lim, Ken Chi Lik Lee

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14483067.v1

Materials Science

Working Paper

Substitution Effects on a New Pyridylbenzimidazole Acceptor for Thermally Activated Delayed Fluorescence and Their Use in Organic Light-Emitting Diodes

David Hall, P Rajamalli, Eimantas Duda, Subeesh Madayanad Suresh, Francesco Rodella, Sergey Bagnich, Cameron Carpenter-Warren, David Cordes, Alexandra Slawin, Peter Strohriegl, David Beljonne, Anna Köhler, Yoann Olivier, Eli Zysman-Colman

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14481375.v1

Energy

Working Paper

Manipulating Electrocatalytic Reaction and Ion Intercalation to Improve Aqueous Batteries

Yuxin Zhang, Chunguang Kuai, Anyang Hu, Ma Lu, Sha Tan, Inhui Hwang, Linqin Mu, Muhammad Mominur Rahman, Cheng-Jun Sun, luxi li, Enyuan Hu, Feng Lin

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14481402.v1

Inorganic Chemistry

Working Paper

Multiscale Structural Control of Linked Metal-Organic Polyhedra Gel by Aging-Induced Linkage-Reorganization

Zaoming Wang, Christian Villa Santos, alexandre legrand, Frederik Haase, Yosuke Hara, Kazuyoshi Kanamori, Takuma Aoyama, Kenji Urayama, Cara M. Doherty, Glen-Jacob Smales, Brian R. Pauw, Yamil J. Colon, Shuhei Furukawa

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14481855.v1

Organic Chemistry

Working Paper

Synthesis of Multi-Module Low Density Lipoprotein Receptor Class A Domains with Acid Labile Cyanopyridiniumylides (CyPY) as Aspartic Acid Masking Groups

Kevin Neumann, Alex Vujinovic, Saidu Kamara, Simon Baldauf, Jeffrey Bode

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14482983.v1

Organic Chemistry

Working Paper

Easy Access To Allylic Sulfones Through Transition Metal-Free Hydrosulfonylation Of Allenes

Lucas Pages, Sebastien Lemouzy, Marc Taillefer, Florian Monnier

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14483124.v1

Inorganic Chemistry

Working Paper

Rapid and Mild Synthesis of Au-NHC Complexes in a Simple Two-Phase Flow Reactor

Helgi Freyr Jónsson, Anne Fiksdahl, Andrew Harvie

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14394773.v2

Energy

Working Paper

Influence of Iron Sulfide Nanoparticle Sizes in Solid-State Batteries

Dewald George, Zainab Liaqat, Martin Alexander Lange, Wolfgang Tremel, Wolfgang Zeier

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14483370.v1

Theoretical and Computational Chemistry

Working Paper

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard van Westen

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14474127.v2

Inorganic Chemistry

Working Paper

Mediated Inner-Sphere Electron Transfer Induces Homogeneous Reduction of CO2 via Through-Space Electronic Conjugation

Shelby L. Hooe, Juan Moreno, Amelia Reid, Emma Cook, Charles Machan

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14165951.v2

Physical Chemistry

Working Paper

Quantum Numerical Control of Atom-Ion Collision in Intense Laser Field

Quan-Fang Wang

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14474286.v1

Physical Chemistry

Working Paper

Quantum Control of BEC in Optical Lattice

Quan-Fang Wang

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14474334.v1

Physical Chemistry

Working Paper

Quantum Theoretical and Computational Controlling for Corral at Matter Surface

Quan-Fang Wang

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14474346.v1

Catalysis

Working Paper

Quantum Control of Nano-Particles at Catalysis Surface

Quan-Fang Wang

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14474361.v1

Physical Chemistry

Working Paper

Quantum Numerical Control for Particles at Matter Surface

Quan-Fang Wang

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14474370.v1

Physical Chemistry

Working Paper

Quantum Control for Trapped Particles at Matter Surface

Quan-Fang Wang

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.14474373.v1

Theoretical and Computational Chemistry

Working Paper

A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

Tobias Gensch, Gabriel dos Passos Gomes, Pascal Friederich, Ellyn Peters, Theophile Gaudin, Robert Pollice, Kjell Jorner, AkshatKumar Nigam, Michael Lindner D'Addario, Matthew S. Sigman, Alan Aspuru-Guzik

Version undefined posted 27 April 2021

Posted

Apr 27, 2021

10.26434/chemrxiv.12996665.v1

Theoretical and Computational Chemistry

Working Paper

Quantum Surface Control of Trapped Bose-Einstein-Condensates

Quan-Fang Wang

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14474400.v1

Organic Chemistry

Working Paper

Diels-Alder Additions to 2,2’-Biaceanthrylene

Yachu Du, Kyle Plunkett

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14479698.v1

Organic Chemistry

Working Paper

Reply to the Comment on “On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments”

Clàudia Climent, Johannes Feist

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14481468.v1

Inorganic Chemistry

Working Paper

Edge-Hydrogenated Germanene by Electrochemical Decalcification-Exfoliation of CaGe2: Germanene-Enabled Vapor Sensor

Evgeniya Kovalska, Nikolas Antonatos, Jan Luxa, Zdenek Sofer

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14483457.v1

Earth, Space, and Environmental Chemistry

Working Paper

Uncovering the Release of Micro/nanoplastics from Disposable Face Masks at Times of COVID-19

Silvia Morgana, Barbara Casentini, Stefano Amalfitano

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14483517.v1

Theoretical and Computational Chemistry

Working Paper

Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H-Aggregates

Qi Sun, Jiajun Ren, Tong Jiang, Qian Peng, Qi Ou, Zhigang Shuai

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14484462.v1

Theoretical and Computational Chemistry

Working Paper

Assessing Material Fragility using Nanoscale Incremental Dynamic Analysis

Steven Cranford

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14484621.v1

Physical Chemistry

Working Paper

Enhanced Charge Transport in 2D materials through Polaritonic States

Pooja Bhatt, kuljeet Kaur, Jino George

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14484672.v1

Biological and Medicinal Chemistry

Working Paper

Identification and Evaluation of Potential SARS-CoV-2 Antiviral Agents Targeting mRNA Cap Guanine N7-Methyltransferase

Renata Kasprzyk, Tomasz J. Spiewla, miroslaw smietanski, Sebastian Golojuch, Laura Vangeel, Steven De Jonghe, Dirk Jochmans, Johan Neyts, Joanna Kowalska, Jacek Jemielity

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14484933.v1

Organic Chemistry

Working Paper

Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity

Martina Rimmele, Wojciech Nogala, Maryam Seif-Eddine, Maxie M. Roessler, Martin Heeney, Felix Plasser, Florian Glöcklhofer

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14485002.v1

Organic Chemistry

Working Paper

Benzodithiophene Fused Cyclopentannulated Aromatics via a Palladium-Catalyzed Cyclopentannulation and Scholl Cyclodehydrogenation Strategy

Waseem A. Hussain, Kyle Plunkett

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14485224.v1

Catalysis

Working Paper

Catalytic Intramolecular Aminoarylation of Unactivated Alkenes with Aryl Sulfonamides

Efrey Noten, Rory McAtee, Corey Stephenson

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14485407.v1

Physical Chemistry

Working Paper

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Kevin Carter-Fenk, Christopher J. Mundy, John Herbert

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14485368.v1

Biological and Medicinal Chemistry

Working Paper

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

Surl-Hee Ahn, Christian Seitz, Vinicius Cruzeiro, James McCammon, Andreas Goetz

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14488821.v1

Organometallic Chemistry

Working Paper

Enantioselective Addition of Pyrazoles to Dienes

Alexander Y. Jiu, Hannah Slocumb, Charles Yeung, Xiaohui Yang, Vy M. Dong

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14489379.v1

Agriculture and Food Chemistry

Working Paper

Biovalorisation of Brewer's Spent Grain (BSG) and Sensory Evaluation of BSG Bread

Luo Lin Goh, Ken Chi Lik Lee

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14491842.v1

Inorganic Chemistry

Working Paper

Nickel(II) Salicylaldiminates: Re-Visiting a Classic

Supaporn Saechio, Rodolphe CLERAC, Keith Murray, Wasinee Phonsri, Eliseo Ruiz, Phimphaka Harding, David Harding

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14493756.v1

Materials Science

Working Paper

Efficient Hydro- and Organogelation by Minimalistic Diketopiperazines Containing a Highly Insoluble Aggregation Induced Emission Luminophore

Martin Molkenthin, Werner M. Nau, Boris Nachtsheim

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14494362.v1

Inorganic Chemistry

Working Paper

Heterogenisation of a Carbonylation Catalyst on Dispersible Microporous Polymer Nanoparticles

Samuel Ivko, Alex James, Matthew Derry, Robert Dawson, Anthony Haynes

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14494416.v1

Physical Chemistry

Working Paper

A Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge Transfer State in the Photoexcited Guanine Cytosine Pair

James Green, Martha Yaghoubi Jouybari, Haritha Asha, Fabrizio Santoro, Roberto Improta

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14494704.v1

Biological and Medicinal Chemistry

Working Paper

Implantation and Retrieval of Magnetic Nanobots for Treatment of Endodontic Re-Infection in Human Dentine

Debayan Dasgupta, Shanmukh Srinivas Peddi, Deepak K. Saini, Ambarish Ghosh

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14494914.v1

Materials Science

Working Paper

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Diego Cortes-Arriagada, Daniela E. Ortega

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14410967.v2

Biological and Medicinal Chemistry

Working Paper

Fluoroalkylation of Dextromethorphan Improves CNS Exposure and Metabolic Stability

Jacob Sorrentino, Ryan Altman

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14495748.v1

Organic Chemistry

Working Paper

Synthesis of Cardiotonic Steroids Oleandrigenin and Rhodexin B

Zachary Fejedelem, Nolan Carney, Pavel Nagorny

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14496015.v1

Physical Chemistry

Working Paper

Perchlorinated Triarylmethyl Radical 99% Enriched 13C at the Central Carbon as EPR Spin Probe Highly Sensitive to Molecular Tumbling

Martin Poncelet, Justin L. Huffman, Gareth R. Eaton, Whylder Moore, Sandra Eaton, Benoit Driesschaert

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14496111.v1

Catalysis

Working Paper

Investigation into the Re-Arrangement of Copper Foams Pre- and Post-CO2 Electrocatalysis

Jennifer Rudd, Sandra Herrnandez-Aldave, Ewa Kazimierska, Louise B. Hamdy, Odin Bain, Andrew R. Barron, Enrico Andreoli

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.12022623.v2

Organic Chemistry

Working Paper

Carbazole-Based Colorimetric Anion Sensors

Krystyna Maslowska-Jarzyna, Maria Korczak, Jakub Wagner, Michal Chmielewski

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14453169.v1

Inorganic Chemistry

Working Paper

Remodelling a Shp: Transmetallation in a Rare-Earth Cluster-Based Metal–Organic Framework

Hudson de Aguiar Bicalho, P. Rafael Donnarumma, Victor Quezada-Novoa, Hatem M. Titi, Ashlee J Howarth

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14498208.v1

Analytical Chemistry

Working Paper

A Different Protein Corona Cloaks “True-to-Life” Nanoplastics with Respect to Synthetic Polystyrene Nanobeads

Serena Ducoli, Stefania Federici, Roland Nicsanu, Andrea Zendrini, Claudio Marchesi, Lucia Paolini, Annalisa Radeghieri, Paolo Bergese, Laura Eleonora Depero

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14489121.v1

Organic Chemistry

Working Paper

Desymmetrization of Pibrentasvir for Efficient Prodrug Synthesis

Eric Voight, Stephen Greszler, John Hartung, Jianguo Ji, Russell C. Klix, John T. Randolph, Bhadra Shelat, Jan E. Waters, David A. DeGoey

Version undefined posted 28 April 2021

Posted

Apr 28, 2021

10.26434/chemrxiv.14456259.v1

Inorganic Chemistry

Working Paper

Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O4]^4+ Complexes Through Highly Compressed Multi-Configurational Wave Functions

Giovanni Li Manni

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14498361.v1

Polymer Science

Working Paper

Multicomponent Stereoselective Polymerizations toward Multifunctional AIE Polymers with α,β-Unsaturated Amidines

xiang su, Niu Niu, Haoxuan Li, Ting Han, Dong Wang, Ben Zhong Tang

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14498676.v1

Biological and Medicinal Chemistry

Working Paper

A General Approach to Convert Hemicyanine Dyes into Highly Optimized Photoacoustic Scaffolds for Analyte Sensing

Sarah Garder, Catharine Brady, Cameron Keeton, Anuj K Yadav, Sharath C Mallojjala, Melissa Lucero, ShengZhang Su, Zhengxin Yu, Jennifer S. Hirschi, Liviu M. Mirica, Jefferson Chan

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14494383.v1

Theoretical and Computational Chemistry

Working Paper

Molecular-Level Understanding of the Influence of Ions and Water on HMGB1 Adsorption Induced by Surface Hydroxylation of Titanium Implants

Dineli T. S. Ranathunga, Alexandra Arteaga, Claudia C. Biguetti, Danieli C. Rodrigues, Steven O. Nielsen

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14498664.v1

Biological and Medicinal Chemistry

Working Paper

Free Energy Landscapes and Residue Network Analysis for Six SARS-CoV-2 Targets in Complex with Plausible Phytochemical Inhibitors from Withania Somnifera: 1 µS Molecular Dynamics Simulations

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14499306.v1

Materials Chemistry

Working Paper

Switchable Multimode Microlaser based on AIE Microsphere

Hui Gao, Yong Sheng Zhao, Sijie Chen, Fengyan Song, Chunhuan Zhang, Haiyun Dong, Yuqin Fan, Mingyu Wu, Puxiang Lai, Guogang shan

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14494911.v1

Organic Chemistry

Working Paper

Iron-Catalyzed Cross-Coupling of Thioesters and Organomanganese Reagents

Valentin Jacob Geiger, Ivana Fleischer

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14501436.v1

Organic Chemistry

Working Paper

Synthesis of Plakortolides E and I Enabled by Base Metal Catalysis

Stefan Leisering, Alexandros Mavroskoufis, Patrick Voßnacker, Reinhold Zimmer, Mathias Christmann

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14501505.v1

Catalysis

Working Paper

Stereoselective Oxidative Cyclization of N-Allyl Benzamides to Oxazolines

Ayham Abazid, Tom-Niklas Hollwedel, Boris Nachtsheim

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14501556.v1

Inorganic Chemistry

Working Paper

Progressive Polytypism and Bandgap Tuning in Azetidinium Lead Halide Perovskites

Jiyu Tian, David Cordes, Alexandra Slawin, Eli Zysman-Colman, Finlay Morrison

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14502372.v1

Organic Chemistry

Working Paper

Development of an Efficient Route to 2-Ethynylglycerol for the Synthesis of Islatravir

Stephan M. Rummelt, Ji Qi, Yonggang Chen, James F. Dropinski, Gregory Hughes, Jeffrey T. Kuethe, Donghong Li, Kevin M. Maloney, Eric Margelefsky, Rose Mathew, Daniel J. Muzzio, Christopher C. Nawrat, Justin A. Newman, Honggui Ouyang, Niki R. Patel, Zhen Qiao, Gao Shang, Eric Sirota, Zhiguo Jake Song, Lushi Tan, Richard J. Varsolona, Baoqiang Wan, Brian M. Wyvratt, Feng Xu, Yingju Xu, Jingjun Yin, Shaoguang Zhang, Ralph Zhao

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14502744.v1

Catalysis

Working Paper

Identifying the Spectroelectrochemical Characteristics of Hematite Photoanodes for Water Oxidation

Jifang Zhang, Qiyuan Lin, Zhenlei Wang, Haowen Liu, Yuegang Zhang

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14504955.v1

Analytical Chemistry

Working Paper

CoronaEspresso: A Cheap, Rapid and Simple Home Test for Nucleic Acid Amplification

Aldrik Velders, Michel Ossendrijver, Bart J.F. Keijser, Vittorio Saggiomo

Version undefined posted 29 April 2021

Posted

Apr 29, 2021

10.26434/chemrxiv.14224481.v2

Physical Chemistry

Working Paper

Quantum Control for Neutrons in Nuclear Reaction

Quan-Fang Wang

Version undefined posted 30 April 2021

Posted

Apr 30, 2021

10.26434/chemrxiv.14503038.v1

Nanoscience

Working Paper

Structure and Properties of Electrochemically Synthesized Silver Nanoparticles in Aqueous Solution by High Resolution Techniques

carla gasbarri, maurizio ronci, antonio aceto, tullio florio, Federica Barbieri, Roshan Vasani, Gianluca iezz, Guido Angelini, Luca Scotti

Version undefined posted 30 April 2021

Posted

Apr 30, 2021

10.26434/chemrxiv.14510664.v1

Physical Chemistry

Working Paper

Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials

Youichi Tsuchiya, Stefan Diesing, Fatima Bencheikh, Yoshimasa Wada, Paloma dos Santos, Hironori Kaji, Eli Zysman-Colman, Ifor Samuel, Chihaya Adachi

Version undefined posted 30 April 2021

Posted

Apr 30, 2021

10.26434/chemrxiv.14178113.v2

Organic Chemistry

Working Paper

Ring Expansion to 8-Membered Silacycles via Formal Cross-Dimerization of 5-Membered Palladacycles with Silacyclobutanes

Xi-Chao Wang, Hao-Ran Wang, Xiufang Xu, Dongbing Zhao

Version undefined posted 30 April 2021

Posted

Apr 30, 2021

10.26434/chemrxiv.14510718.v1

Archive April 2021

Practical Synthesis of Iboxamycin, a Potent Antibiotic Candidate, in Amounts Suitable for Studies in Animal Infection Models

Contribution of C−H⋯π Interactions to Polymorphic Transitions of a Molecular Crystal with Disordered Fragments

A Two-Step Process for Conversion of Cellulose to γ-Valerolactone over Raney Ni Catalyst Using H2O as a Hydrogen Source

Organic Photovoltaic Behaviour with Centimeter-long Lateral Junctions

Morphology Control in 2D Carbon Nitrides: Impact of Particle Size on Optoelectronic Properties and Photocatalysis

FID-Net: A Versatile Deep Neural Network Architecture for NMR Spectral Reconstruction and Virtual Decoupling

High-Entropy 2D Carbide MXenes

Masked Graph Modeling for Molecule Generation

Machine Learning Boosted Docking (HASTEN): An Open-Source Tool To Accelerate Structure-based Virtual Screening Campaigns

Catalytic Enantioselective Syn-Hydroxy-Oxyacylation of Electron Deficient Alkenes

A Topological Stitching Strategy for Biocompatible Wet Adhesion Using Mussel-Inspired Polyurethane

A Study with Peptide Dendrimers Reveals an Extreme pH Dependence of Antibiotic Activity Above pH 7.4

Solvated Nickel Complexes as Stoichiometric and Catalytic Perfluoroalkylation Agents

Kernel Methods for Predicting Yields of Chemical Reactions

Nonlinear Photocarrier Dynamics and the Role of Shallow Traps in Mixed-Halide Mixed-Cation Hybrid Perovskites

Rh(III)-Catalyzed Three-Component Syn-Carboamination of Alkenes Using Arylboronic Acids and Dioxazolones

Calcium Bridging Drives Polysaccharide Co-Adsorption to a Proxy Sea Surface Microlayer

Nickel-Catalyzed Ipso-Borylation of Silyloxyarenes via C–O Bond Activation

Light-Mediated Cross-Coupling of Anomeric Trifluoroborates

Magnetoelectric Coupling on the Fused Azulene Oligomers

State of the Art Iterative Docking with Logistic Regression and Morgan Fingerprints

Copper-Palladium Core-Shell Bifunctional Nanoelectrocatalyst for Ethanol Oxidation and Hydrogen Evolution Reactions

Direct Measurements of Vapor Pressures of Chlorinated Paraffin Congeners from Technical Mixtures

Transmol: Repurposing Language Model for Molecular Generation

Cross-Validation of ELISA and a Portable Surface Plasmon Resonance Instrument for IgG Antibodies Serology with SARS-CoV-2 Positive Individuals

Investigation of Base-free Copper-Catalysed Azide–Alkyne Click Cycloadditions (CuAAc) in Natural Deep Eutectic Solvents as Green and Catalytic Reaction Media

A Photocatalytic Regioselective Hydroaminoalkylation of Aryl-Substituted Alkenes with Simple Amines

Requirements of Orbital Phase Continuity Revisited: A FMO Approach

Bifunctional Iminophosphorane Catalyzed Enantioselective Sulfa-Michael Addition to Unactivated α,β-Unsaturated Amides

Formal Syntheses of Dictyodendrins B, C, and E by a Multi-substituted Indole Synthesis

Unlocking the Catalytic Hydrogenolysis of Chlorosilanes into Hydrosilanes with Superbases

Biotechnology-Derived Chitosans with Non-Random Patterns of Acetylation Differ from Conventional Chitosans in Their Properties and Activities

Triangular Boron Carbon Nitrides: An Unexplored Family of Chromophores with Unique Properties for Photocatalysis and Optoelectronics

Polyethylene Materials with In-Chain Ketones from Catalytic Copolymerization

Tethered Silanoxyiodination of Alkenes

Formation of Formic Acid from Glucose with Simultaneous Conversion of Ag2O to Ag under Mild Hydrothermal Conditions

Multimodule Assembly Strategy for Diverted Total Synthesis and Stereochemical Determination of Laingolide A and Laingolide

Conversion of Wood into Hierarchically Porous Charcoal in the 200-Gram-Scale Using Home-Built Kiln

Low-Valent Tungsten Redox Catalysis Enables Controlled Isomerization and Carbonylative Functionalization of Alkenes

Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective

Hydrothermal Water Enabling One-Pot Transformation of Amines to Alcohols

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2

Copper–Ligand Cooperativity in H2 Activation Enables the Synthesis of Copper Hydride Complexes

Titr-DMD – A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework

Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers and Activation Volumes

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Water as Hydrogen Source for Highly Efficient Conversion of Biomass-Derived Levulinic Acid into γ-Valerolactone over Raney Ni Catalyst

One-Pot Reduction of Metal Oxides/Salts with Carbohydrate Biomass Under Mild Hydrothermal Conditions

Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup"

The Use of Zeolite-Based Geopolymers as Adsorbent for Copper Removal from Aqueous Media

Polyplex-Loaded Hydrogels for Local Gene Delivery to Human Dermal Fibroblasts

Copper-Catalyzed Selective Arylation of Oxadiazolones by Diaryliodonium Salts

N-Phenylputrescine (NPP): A Natural Product Inspired Amine Donor for Biocatalysis

Toward Elusive Iodoplumbic Acid HPbI3: High-Energy Isochoric Synthesis of Hydronium Forms of the PbI3- Anion at Elevated Temperature and Pressure

Nickel-Catalyzed Reductive Coupling of Unactivated Alkyl Bromides and Aliphatic Aldehydes

Extensive Evaluation of Force Fields for G-Quadruplexes

Barrier-Free Microfluidic Paper Analytical Devices for Multiplex Colorimetric Detection of Analytes

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Simulation Meets Experiment: Unraveling the Properties of Water in Metal-Organic Frameworks Through Vibrational Spectroscopy

Facile Manner in Regulating the Graphene-Shelled Structure of Cobalt Nanoparticles for the Synthesis of Amines

Surface Molecule Manipulated Pt/TiO2 Catalysts for Selective Hydrogenation of Cinnamaldehyde

Photoluminescent Carbon Dot-Intercalated Bentonite: A Light Responsive Nanohybrid for Lead Removal

Microwave-assisted Automated Glycan Assembly

Constructing Narrowband Thermally Activated Delayed Fluorescence Materials with Emission Maxima Beyond 560 nm Based on Frontier Molecular Orbital Engineering

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Ligand-Metal Charge Transfer Induced via Adjustment of Textural Properties Controls the Performance of Single-Atom Catalysts During Photocatalytic Degradation

Establishing Design Principles for Emissive Organic SWIR Chromophores from Energy Gap Laws

First-Principles Investigation of Ti2CSO and Ti2CSSe Janus MXene Structures for Li and Mg Electrodes

Facile Conversion of Levulinic Acid and Glucose to γ-Valerolactone over Raney-Ni Catalyst Without an External Hydrogen Donor

Biosynthetic Crossover of 5-Lipoxygenase and Cyclooxygenase-2 Yields 5-Hydroxy-PGE2 and 5-Hydroxy-PGD2

Efficiency Gains for Thermally Coupled Solar Hydrogen Production in Extreme Cold

A New Imaginary Term in the 2nd Order Nonlinear Susceptibility from Charged Interfaces

Customized Software Environment for Remote Learning: Providing Students a Specialized Learning Experience

Analytical Performance of a FRET-Based Point-of-Care Immunoassay for the Quantitation of C-Reactive Protein in Serum and Finger Prick Capillary Whole Blood

Boosting Dissolution-Dynamic Nuclear Polarization by Multiple-Step Dipolar Order Mediated 1H->13C Cross-Polarization

Two, three, or not to be? Elucidating Multiple Bonding in d6 Pseudotetrahedral Oxo and Imide Complexes

Microfluidic-like Fabrication of a Vanadium-Cured Bioadhesive by Mussels

A Soft On/Off Switch Based on the Electrochemically Reversible H-J Interconversion of a Floating Porphyrin Membrane

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors