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Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Jeremy Mason, Daniel W. Terwilliger, Aditya R. Pote, Andrew G. Myers
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14333411.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Takuya Taniguchi, Daisuke Takagi, Toru Asahi
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14345843.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Yalin Guo, Zhuang Ma, Binbin Jin, Guodong Yao, Jia Duo
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14345855.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Organic Photovoltaic Behaviour with Centimeter-long Lateral Junctions

, Authors: Jaseela Palassery Ithikkal, Adrien Girault, Mitsuru Kikuchi, Yusuke Yabara, Seiichiro Izawa, Masahiro Hiramoto
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14345318.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14346194.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Gogulan Karunanithy, Flemming Hansen
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.13295888.v3
 
Subject: Chemistry
,
Working Paper
, Title:

High-Entropy 2D Carbide MXenes

, Authors: Srinivasa Kartik Nemani, BOWEN ZHANG, Brian C. Wyatt, Zachary D. Hood, Sukriti Manna, Rasoul Khaledialidusti, Weichen Hong, Michael G. Sternberg, Subramanian Sankaranarayanan, Babak Anasori
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14346953.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Masked Graph Modeling for Molecule Generation

, Authors: Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.13143167.v3
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Tuomo Kalliokoski
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14345849.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Catalytic Enantioselective Syn-Hydroxy-Oxyacylation of Electron Deficient Alkenes

, Authors: Chandra Bhan Pandey, Vikram Singh, Susanta Ghanta, Bhoopendra Twari, BHOOPENDRA TIWARI
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14345981.v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Buyun Chen, Kun Lei, Dandan Zhu, Chongchong Yang, Chengyuan Sun, Wei Xiao, Zhen Zheng, Xinling Wang
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14345384.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Xingguang Cai, Sacha Javor, Bee-Ha Gan, Thilo Köhler, Jean-Louis Reymond
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14208287.v3
 
Subject: Chemistry
,
Working Paper
, Title:

Solvated Nickel Complexes as Stoichiometric and Catalytic Perfluoroalkylation Agents

, Authors: Scott T. Shreiber, David Vicic
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14346848.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Kernel Methods for Predicting Yields of Chemical Reactions

, Authors: Alexe Haywood, Joseph Redshaw, Magnus Hanson-Heine, Adam Taylor, Alex Brown, Andy Mason, Thomas Gaertner, Jonathan Hirst
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14346920.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14346236.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Sumin Lee, Tomislav Rovis
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14347277.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Kimberly Carter-Fenk, Abigail Dommer, Michelle E Fiamingo, Jeongin Kim, Rommie Amaro, Heather Allen
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14347265.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Wesley Pein, Eric Wiensch, John Montgomery
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14347352.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Light-Mediated Cross-Coupling of Anomeric Trifluoroborates

, Authors: Eric Miller, Maciej Walczak
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14347460.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Magnetoelectric Coupling on the Fused Azulene Oligomers

, Authors: Alexandra Valentim, Daniel J. Garcia, João A. Plascak
Version undefined posted 01 April 2021
Posted
Apr 01, 2021
10.26434/chemrxiv.14347754.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Lewis Martin
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14348117.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: B naveen, gajjala Rajendra Kumar Reddy, Suresh Kumar Palathedath
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14257001.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Jort Hammer, Hidenori Matsukami, Hidetoshi Kuramochi, Satoshi Endo
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14350481.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Transmol: Repurposing Language Model for Molecular Generation

, Authors: Rustam Zhumagambetov, Vsevolod A. Peshkov, Siamac Fazli
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14350610.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14347013.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Salvatore V. Giofrè, Matteo Tiecco, Angelo Ferlazzo, Roberto Romeo, Gianluca Ciancaleoni, Raimondo Germani, Daniela Iannazzo
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.13372574.v5
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Natalia Larionova, Jun Miyatake Ondozabal, Emily G. Smith, Xacobe Cambeiro
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14210588.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Requirements of Orbital Phase Continuity Revisited: A FMO Approach

, Authors: Yuji Naruse
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14345639.v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Daniel Rozsar, Michele Formica, Ken Yamazaki, Trevor Hamlin, Darren J. Dixon
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14355422.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: AKira Kabuki, Junichiro Yamaguchi
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14355812.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Unlocking the Catalytic Hydrogenolysis of Chlorosilanes into Hydrosilanes with Superbases

, Authors: Gabriel Durin, Jean-Claude Berthet, Emmanuel Nicolas, Thibault Cantat
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14356154.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Sebastian Pios, Xiang Huang, Andrzej Sobolewski, Wolfgang Domcke
Version undefined posted 02 April 2021
Posted
Apr 02, 2021
10.26434/chemrxiv.14333456.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Polyethylene Materials with In-Chain Ketones from Catalytic Copolymerization

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Tethered Silanoxyiodination of Alkenes

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Chengsen Cui, Yecai Lai, Wei-Min Dai
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14347145.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Long Leonel, Pablo Arnal
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14347721.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Michelle Ernst, Ganna Gryn'ova
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14363024.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Hydrothermal Water Enabling One-Pot Transformation of Amines to Alcohols

, Authors: Lanxin Wu, Jiong Cheng, Xiaoguang Wang, Yang Yang
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14363471.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Mengru Li, Sung Sakong, Axel Gross
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14363567.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: David Reilley, Anastassia N. Alexandrova, Jian Wang, Nikolay Dokholyan
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.13717870.v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Bo Chen, Vincent Crespi, Roald Hoffmann
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14347163.v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Selective Arylation of Oxadiazolones by Diaryliodonium Salts

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Cole Cruz, John Montgomery
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14369888.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Extensive Evaluation of Force Fields for G-Quadruplexes

, Authors: Na Li, Tong Zhu
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14369897.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Ayushi Chauhan, Bhushan Toley
Version undefined posted 05 April 2021
Posted
Apr 05, 2021
10.26434/chemrxiv.14370308.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Mingyuan Xu, Tong Zhu, John ZH Zhang
Version undefined posted 06 April 2021
Posted
Apr 06, 2021
10.26434/chemrxiv.14370527.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Xiuzheng Zhuang, Jianguo Liu, Longlong Ma, 修政 庄
Version undefined posted 06 April 2021
Posted
Apr 06, 2021
10.26434/chemrxiv.14370944.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Microwave-assisted Automated Glycan Assembly

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Politics and International Relations
,
Working Paper
, Title:

Casting ballots when knowing results

, Authors: Victor Araújo, Malu Gatto
Version undefined posted 06 April 2021
Posted
Apr 06, 2021
10.33774/apsa-2021-5d090-v2
 
Subject: Politics and International Relations
,
Working Paper
, Title:

The Shadow Effect of Courts: Judicial Review and the Politics of Preemptive Reform

, Authors: Tommaso Pavone, Øyvind Stiansen
Version undefined posted 06 April 2021
Posted
Apr 06, 2021
10.33774/apsa-2021-4mc1c-v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Edirisuriya Siriwardane, Jianjun Hu
Version undefined posted 07 April 2021
Posted
Apr 07, 2021
10.26434/chemrxiv.14374562.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Runtian He, Zhuang Ma, Guodong Yao, Jing Xu
Version undefined posted 07 April 2021
Posted
Apr 07, 2021
10.26434/chemrxiv.14371973.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Efficiency Gains for Thermally Coupled Solar Hydrogen Production in Extreme Cold

, Authors: Moritz Kölbach, Kira Rehfeld, Matthias May
Version undefined posted 07 April 2021
Posted
Apr 07, 2021
10.26434/chemrxiv.14377049.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Joel Gardner, Joseph Schneider, John Anderson
Version undefined posted 07 April 2021
Posted
Apr 07, 2021
10.26434/chemrxiv.14378525.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Hama Nadhom, Robert Boyd, Polla Rouf, Daniel Lundin, Henrik Pedersen
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.13717783.v2
 
Subject: Chemistry
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Working Paper
, Title:

Sol-Gel Processing of a Covalent Organic Framework for the Generation of Hierarchically Porous Monolithic Adsorbents

, Authors: Mark Carrington, Nakul Rampal, David G. Madden, Daniel O'Nolan, Nicola Pietro Maria Casati, Giorgio Divitini, Ritums Cepitis, Jesus A. Martin Ilan, Ceren Camur, Joaquin Silvestre-Albero, Felix Zamora, Sergei Taraskin, Karena W. Chapman, David Fairen-Jimenez
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14381378.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A QuantCrit investigation of society’s educational debts due to racism and sexism in chemistry student learning

, Authors: Ben Van Dusen, jayson nissen, Robert Talbot, Hannah Huvard, Mollee Shultz
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14372015.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Degradation Kinetics and Solvent Effects of Various Long-Chain Quaternary Ammonium Salts

, Authors: Roel Kleijwegt, Wyatt Winkenwerder, Wim Baan, John van der Schaaf
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14381540.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)

, Authors: Bjarne Kreitz, C. Franklin Goldsmith, Richard West, Emily Mazeau, Katrin Blondal, Gregor Wehinger, Thomas Turek, Khachik Sargsyan
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14376899.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Multiplexed Small Molecule Ligand Binding Assays by Affinity Labeling and DNA Sequence Analysis

, Authors: Bo Cai, Casey Krusemark
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14382056.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Decommissioning Orphaned and Abandoned Oil and Gas Wells: New Estimates and Cost Drivers

, Authors: Daniel Raimi, Alan J. Krupnick, Jhih-Shyang Shih, Alexandra Thompson
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14378483.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Perfect and Defective 13C-Furan-Derived Nanothreads from Modest-Pressure Synthesis Analyzed by 13C NMR

, Authors: Bryan Matsuura, Steven Huss, zhaoxi zheng, Shichen Yuan, Tao Wang, Bo Chen, John V. Badding, Dirk Trauner, Elizabeth Elacqua, Adri C.T. van Duin, Vincent Crespi, Klaus Schmidt-Rohr
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14367416.v2
 
Subject: Chemistry
,
Working Paper
, Title:

A Reactivity First Approach to Autonomous Discovery of New Chemistry

, Authors: Dario Caramelli, Jaroslaw Granda, Hessam Mehr, Dario Cambié, Alon Henson, Leroy Cronin
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.12924968.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Through-Space Interaction: What, Where and How?

, Authors: Junkai LIU, Haoke Zhang, lianrui hu, jun wang, Jacky W. Y. Lam, Lluís Blancafort, Ben Zhong Tang
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14381171.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Origin Invariant Full Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals

, Authors: Marco Caricato
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14384564.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Correlating the Structural Evolution of ZnO/Al2O3 to Spinel Zinc Aluminate with its Catalytic Performance in Propane Dehydrogenation

, Authors: Manouchehr Nadjafi, Agnieszka M. Kierzkowska, Andac Armutlulu, Rene Verel, Alexey Fedorov, Paula M. Abdala, Christoph Müller
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14386550.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Selective Electrosynthetic Hydrocarboxylation of alpha,beta-Unsaturated Olefins with Carbon Dioxide

, Authors: Ahmed Sheta, Anas Alkayal, Andrei Malkov, Benjamin Buckley
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14381087.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Quercetin Induces Lipid Domain-Dependent Permeability

, Authors: Natalia Slade, Danubia Batista Martins, Marcia P. dos Santos Cabrera
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14371916.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Photocatalytic Deoxygenation of N–O Bonds with Rhenium Complexes: From the Reduction of Nitrous Oxide to Pyridine N-Oxides

, Authors: Marianne Kjellberg, Alexia Ohleier, Pierre Thuéry, Emmanuel Nicolas, Lucile Anthore-Dalion, Thibault Cantat
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14386814.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Thermotropic Icy Road Sign with Light Scattering and Fluorescence Response

, Authors: Joshua Booth, Robert Young, Andrés Richards Gonzales, zachary meakin, Corinna Preuss-Weber, Ross Jaggers, Stefan Bon
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14156816.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Stereochemical Effect of the Small Ring Unit in 7-R-3,4-Cyclopropano- and 7-R-3,4-Epoxy-bicyclo[4.2.0]octan-1,5-Dienes on Conrotatory Ring Opening Torquoselectivity

, Authors: Veejendra Yadav
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.26434/chemrxiv.14387495.v1
 
Subject: Politics and International Relations
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Working Paper
, Title:

Can a Constitutional Monarch Influence Democratic Preferences? The Regulation of Public Expression in Japan

, Authors: Susumu Annaka, Gento Kato
Version undefined posted 08 April 2021
Posted
Apr 08, 2021
10.33774/apsa-2021-fp8q8-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Structural and Transport Properties of Binary Mixtures of Deep Eutectic Solvent (Ethaline) with Primary Alcohols: A Molecular Dynamics Study

, Authors: kishant kumar, Anand Bharti, Aditya Sinha
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14381996.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Molecular Insight into the Structure and Dynamics of LiTf2N/Deep Eutectic Solvent: An Electrolyte for Li-ion Batteries

, Authors: kishant kumar, Anand Bharti, Rudra Kumar
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14381963.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanistic Investigations of an α-Aminoarylation Photoredox Reaction

, Authors: Bernard Stevenson, Ethan Spielvogel, Emily Loiaconi, Victor M. Wambua, Roman Nakhamiyayev, John SWIERK
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.12478889.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

, Authors: Shiyi Qin, Tianyi Jin, Reid Van Lehn, Victor Zavala
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14384693.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces

, Authors: James Ewen, Carlos Ayestaran Latorre, Chiara Gattinoni, Arash Khajeh, Joshua Moore, Joseph Remias, Ashlie Martini, Daniele Dini
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.11418978.v3
 
Subject: Chemistry
,
Working Paper
, Title:

Additives for Ambient 3D Printing with Visible Light

, Authors: Dowon Ahn, Lynn Stevens, Kevin Zhou, Zachariah Page
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14390828.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Interplay of Halogen and Hydrogen Bonding in a Series of Heteroleptic iron(III) Complexes

, Authors: Raúl Díaz-Torres, Jorge Echeverría, Oliver Loveday, Phimphaka Harding, David Harding
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14387768.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Ni/Photoredox-Catalyzed Enantioselective Cross-Electrophile Coupling of Styrene Oxides with Aryl Iodides

, Authors: Sii Hong Lau, Meredith Borden, Talia Steiman, Lucy Wang, Marvin Parasram, Abigail Doyle
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14388464.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Molecular Packing of Non-Fullerene Acceptors for Organic Solar Cells: Distinctive Local Morphology in Y6 Versus ITIC Derivatives

, Authors: Grit Kupgan, XianKai Chen, Jean-Luc Bredas
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14390414.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Active Machine Learning for Chemical Dynamics Simulations. I. Estimating the Energy Gradient

, Authors: Kazuumi Fujioka, Rui Sun
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14371331.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Foldamer-Based Ultrapermeable and Highly Selective Artificial Water Channels that Exclude Protons

, Authors: Arundhati Roy, Jie Shen, Himanshu Joshi, Woochul Song, Yu-Ming Tu, Ratul Chowdhury, Ye Ruijuan, Ning Li, Changliang Ren, Manish Kumar, Aleksei Aksimentiev, Huaqiang Zeng
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.12860981.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Water-Dispersible and Ferroelectric PEGylated Barium Titanate Nanoparticles

, Authors: Maryam Taheri, Bryan Zance, Michelle Dolgos, Steven L. Bryant, Simon Trudel
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14390516.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Novel Antibiotics from a ‘White Box’ 2D Structural Fingerprint Decision Tree

, Authors: Gareth Williams
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14387885.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Synergistic Catalysis of Tandem Michael Addition/Enantioselective Protonation Reactions by an Artificial Enzyme

, Authors: Zhi Zhou, Gerard Roelfes
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14393297.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Thiolation of Aryl Nitriles

, Authors: Tristan Delcaillau, Bill Morandi
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.26434/chemrxiv.14393762.v1
 
Subject: Politics and International Relations
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Working Paper
, Title:

The Home State Effect on Lobbying: Evidence from U.S. Climate Politics

, Authors: Jonas Meckling, Samuel Trachtman
Version undefined posted 09 April 2021
Posted
Apr 09, 2021
10.33774/apsa-2021-bn5gp-v2
 
Subject: Law
,
Working Paper
, Title:

The Role of International Law in the War on Illicit Drugs

, Authors: Chidi Lloyd
Version undefined posted 10 April 2021
Posted
Apr 10, 2021
10.33774/coe-2021-9d4v2
 
Subject: Law
,
Working Paper
, Title:

Human solidarity – the ultimate victory of good-will, understanding, knowledge and peace

, Authors: Edit Knoll-Csete, Birher Nándor Máté, Alpár Vera Noémi, dr. Batka dr. Sőréné Eszter
Version undefined posted 10 April 2021
Posted
Apr 10, 2021
10.33774/coe-2021-mp2wd
 
Subject: Chemistry
,
Working Paper
, Title:

Molecular Polaritons Generated from Strong Coupling between CdSe Nanoplatelets and a Dielectric Optical Cavity

, Authors: Liangyu Qiu, Arkajit Mandal, Ovishek Morshed, Mahilet T. Meidenbauer, William Girten, Pengfei Huo, A. Nickolas Vamivakas, Todd D. Krauss
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.13972910.v2
 
Subject: Chemistry
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Working Paper
, Title:

Reasoning, granularity, and comparisons in students’ arguments on two organic chemistry items

, Authors: Jacky M. Deng, Alison B. Flynn
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.13119869.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Structural and Functional Elucidation of IF-3 Protein of Chloroflexus aurantiacus Involved in Protein Biosynthesis: An In-Silico Approach

, Authors: Abu Saim Mohammad Saikat, Md. Ekhlas Uddin, Tasnim Ahmad, Shahriar Mahmud, Md. Abu Sayeed Imran, Sohel Ahmed, Salem A. Alyami, Mohammad Ali Moni
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14342372.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Teaching a Neural Network to Attach and Detach Electrons from Molecules

, Authors: Roman Zubatyuk, Justin Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.12725276.v2
 
Subject: Chemistry
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Working Paper
, Title:

COVID-19: CRISPR/Cas-like System of nsp3 Promotes the Mutant Recombination and Drug Resistance

, Authors: liu wenzhong, Li hualan
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14394284.v1
 
Subject: Chemistry
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Working Paper
, Title:

Dimeric and Trimeric Catenation of Giant Chiral [8+12] Imine Cubes Driven by Weak Supramolecular Interactions

, Authors: Bahiru Punja Benke, Tobias Kirschbaum, Jürgen Graf, Michael Mastalerz
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14394266.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Chemoselective Electrosynthesis Using Rapid Alternating Polarity

, Authors: Yu Kawamata, Kyohei Hayashi, Ethan Carlson, Shobin Shaji, Dirk Waldmann, Bryan Simmons, Jacob Edwards, Christoph Zapf, Masato Saito, Phil Baran
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14394602.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Mode-Selective Chemistry through Polaritonic Vibrational Strong Coupling

, Authors: Xinyang Li, Arkajit Mandal, Pengfei Huo
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14394815.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Chemical Proportionality within Molecular Networks

, Authors: Daniel Petras, Andrés Mauricio Caraballo-Rodríguez, Alan K. Jarmusch, Carlos Molina-Santiago, Julia M. Gauglitz, Emily Gentry, Pedro Belda-Ferre, Diego Romero, Shirley M. Tsunoda, Pieter C. Dorrestein, Mingxun Wang
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14396105.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Polycomb Paralog Chromodomain Inhibitors Active Against Both CBX6 and CBX8

, Authors: Natalia Milosevich, Chelsea Wilson, Tyler Brown, Aktan Alpsoy, Sijie Wang, Katelyn E. Connelly, Kirsten Sinclair, Felino Ponio, Rebecca Hof, Emily Dykhuizen, Fraser Hof
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14390672.v1
 
Subject: Chemistry
,
Working Paper
, Title:

High-performance Photoacoustic Probe for Biopsy-free Assessment of Copper Status in Murine Models of Wilson’s Disease and Liver Metastasis

, Authors: Melissa Lucero, Yuqi Tang, Chloe Zhang, ShengZhang Su, Joseph Forzano, Valeria Garcia, Xin Huang, David Moreno, Jefferson Chan
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14397176.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Photoinduced Deaminative Borylation of Unactivated Aromatic Amines Enhanced by CO2

, Authors: Akira Shiozuka, Kohei Sekine, Yoichiro Kuninobu
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14397191.v1
 
Subject: Chemistry
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Working Paper
, Title:

Radical Trifluoroacetylation of Alkenes Triggered by a Visible-Light-Promoted C−O Bond Fragmentation of Trifluoroacetic Anhydride

, Authors: Kun Zhang, David Rombach, Nicolas Yannick Nötel, Gunnar Jeschke, Dmitry Katayev
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14397566.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Electrodeposition of Atmosphere-Sensitive Ternary Sodium Transition Metal Oxide Films for Sodium-Based Electrochemical Energy Storage

, Authors: Arghya Patra, Jerome Davis III, Saran Pidaparthy, Manohar H. Karigerasi, Beniamin Zahiri, Ashish A. Kulkarni, Michael A. Caple, Daniel P. Shoemaker, Jian-min Zuo, Paul V. Braun
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14394746.v1
 
Subject: Chemistry
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Working Paper
, Title:

RedDB, a Computational Database of Electroactive Molecules for Aqueous Redox Flow Batteries

, Authors: Elif Sorkun, Qi Zhang, Abhishek Khetan, murat cihan sorkun, Süleyman Er
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14398067.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Influence of Different Polymer Belts on Lipid Properties in Nanodiscs Characterized by CW EPR Spectroscopy

, Authors: Matthias Hoffmann, Jana Eisermann, Florian A. Schöffmann, manabendra das, Carolyn Vargas, Sandro Keller, Dariush Hinderberger
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14398259.v1
 
Subject: Chemistry
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Working Paper
, Title:

Revisiting the Concept of Photocatalysis: An Analysis from the Chemical Potentials

, Authors: Jiazhe Wu, Yubin Chen
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14398631.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Low-Power Laser Micro-Shaping of Dye-Volatile Cocrystals: The Gentle Cutting Edge of Photoresponsive Materials

, Authors: Tristan Borchers, Filip Topic, Jan-Constantin Christopherson, Oleksandr S. Bushuyev, Jogirdas Vainauskas, Hatem M. Titi, Tomislav Friscic, Christopher J. Barrett
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14398856.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Room-Temperature Reduction of Sulfur Hexafluoride with Metal Phosphides

, Authors: Blake S. N. Huchenski, Alex Speed
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14399213.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Clock Transition Due to a Record 1240 G Hyperfine Interaction in a Lu(II) Molecular Spin Qubit

, Authors: Krishnendu Kundu, Jessica R. K. White, Samuel A. Moehring, Jason M. Yu, Joseph W. Ziller, Filipp Furche, William J. Evans, Stephen Hill
Version undefined posted 12 April 2021
Posted
Apr 12, 2021
10.26434/chemrxiv.14399333.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Rhenium Carbonyl Complexes Conjugated with Methylated Triphenylphosphonium Cations as Sensitive Mitochondria Trackers for X-Ray Fluorescence Imaging

, Authors: Gabrielle Schanne, Lucas Henry, How Chee Ong, Andrea Somogyi, Kadda Medjoubi, Nicolas DELSUC, Clotilde Policar, Felipe Garcia, Hélène C. Bertrand
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14400989.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Twitter Integration of Chemistry Software Tools

, Authors: Naruki Yoshikawa, Ryuichi Kubo, Kazuki Yamamoto
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14394302.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Computational Insights into Intramolecular Cross-Coupling of Quaternary Borate Salts

, Authors: Florian Matz, Arif Music, Dorian Didier, Thomas C. Jagau
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14038736.v2
 
Subject: Chemistry
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Working Paper
, Title:

Identifying conformational isomers of organic molecules in solution via unsupervised clustering

, Authors: Veselina Marinova, Laurence Dodd, Song-Jun Lee, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.13247309.v3
 
Subject: Chemistry
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Working Paper
, Title:

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

, Authors: Hannah Baumann, Vytautas Gapsys, Bert L. de Groot, David Mobley
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.13225181.v2
 
Subject: Chemistry
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Working Paper
, Title:

Revealing Internal Heavy Chalcogen Atom Effect on the Photophysics of Dibenzo[a,j]phenazine-Cored Donor–Acceptor–Donor Triad

, Authors: Shimpei Goto, Yuya Nitta, Nicolas Decarli, Leonardo Evaristo de Sousa, Patrycja Stachelek, Norimitsu Tohnai, Satoshi Minakata, Piotr de Silva, Przemyslaw Data, Youhei Takeda
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14401301.v1
 
Subject: Chemistry
,
Working Paper
, Title:

The Density Matrix via Few Dominant Observables: The Quantum Interference in the Isotope Effect for Atto-Pumped N2

, Authors: Ksenia Komarova, Francoise Remacle, Raphael D. Levine
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14401643.v1
 
Subject: Chemistry
,
Working Paper
, Title:

The Effects on Lipophilicity of Replacing Oxygenated Functionality with Their Fluorinated Bioisosteres

, Authors: Richard J. Glyn, Graham Pattison
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14402387.v1
 
Subject: Chemistry
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Working Paper
, Title:

Six-Step Gram Scale Synthesis of the HIV Integrase Inhibitor Dolutegravir Sodium

, Authors: Jule-Phillip Dietz, Tobias Lucas, Jonathan Groß, Sebastian Seitel, Jan Brauer, Dorota Ferenc, B. Frank Gupton, Till Opatz
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14402366.v1
 
Subject: Chemistry
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Working Paper
, Title:

Towards an Atomistic Understanding of Polymorphism in Molecular Solids

, Authors: Arturo Sauza-de la Vega, Leonardo J. Duarte, arnaldo silva, Jonathan Skelton, Tomás Rocha-Rinza, Paul Popelier
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14369726.v1
 
Subject: Chemistry
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Working Paper
, Title:

Facile Anomer-oriented Syntheses of 4-Methylumbelliferyl Sialic Acid Glycosides

, Authors: Abdullah Hassan, Stefan Oscarson
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14402576.v1
 
Subject: Chemistry
,
Working Paper
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Ab Initio Electronic Dielectric “Constant” of Proteins: A Baseline for Electrostatic Interaction in Biomolecular Systems

, Authors: Puja Adhikari, Rudolf Podgornik, Bahaa Jawad, Wai-Yim Ching
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14403188.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Stereospecific, Ligand-Free Synthesis of All-Carbon Quaternary Stereocenters from Tertiary Benzylic Carboxylates

, Authors: Jianyu Xu, Sarah Pound, Corey Basch, Alana Duke, Mary Watson
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14403302.v1
 
Subject: Chemistry
,
Working Paper
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A P(V)-Platform for Oligonucleotide Synthesis

, Authors: Phil Baran, Kyle W. Knouse, Yazhong Huang, Shenjie Qiu, wei hao, Natalia Padial, Julien Vantourout, Bin Zheng, Stephen Mercer, Javier Lopez, Rohan Narayan, Richard Olson, Donna Blackmond, Martin Eastgate, Mike Schmidt, Ivar Mcdonald
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14403488.v1
 
Subject: Chemistry
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Working Paper
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Cyclic(Alkyl)(Amino)Carbene Ligands Enable Cu-Catalyzed Markovnikov Protoboration and Protosilylation of Terminal Alkynes: A Versatile Portal to Functionalized Alkenes

, Authors: Yang Gao, Sima Yazdani, Aaron Kendrick, Glen Junor, Douglas Grotjahn, Guy Bertrand, Rodolphe Jazzar, Keary Engle
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14368607.v1
 
Subject: Chemistry
,
Working Paper
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How to Manipulate Through-Space Conjugation and Clusterolumi-nescence of Simple AIEgens with Isolated Phenyl Rings?

, Authors: Jianyu Zhang, lianrui hu, Kaihua Zhang, Junkai LIU, Xingguang Li, Haoran Wang, Zhaoyu Wang, Herman H.-Y. Sung, ian duncan williams, Zebing Zeng, Jacky W. Y. Lam, Haoke Zhang, Ben Zhong Tang
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14400953.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Crystal Structures of Streptomyces Coelicolor Methylmalonyl-CoA Epimerase with Substrate or Transition State Analog Contradicts a Simple General Acid-Base Catalytic Mechanism

, Authors: Lee M Stunkard, Aaron B Benjamin, James Bower, Tyler Huth, Jeremy Lohman
Version undefined posted 13 April 2021
Posted
Apr 13, 2021
10.26434/chemrxiv.14403929.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Gd Matrix Effects on Eu Isotope Fractionation in Geological Rocks Using MC-ICP-MS: Optimizing Europium Isotope Ratio Measurements in Geological Samples

, Authors: Seung-Gu Lee, Tsuyoshi Tanaka
Version undefined posted 14 April 2021
Posted
Apr 14, 2021
10.26434/chemrxiv.14411003.v1
 
Subject: Chemistry
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Working Paper
, Title:

Diversification of 4ʹ-Methylated Nucleosides by Nucleoside Phosphorylases

, Authors: Felix Kaspar, Margarita Seeger, Sarah Westarp, Christoph Köllmann, Anna P. Lehmann, Patrick Pausch, Sebastian Kemper, Peter Neubauer, Gert Bange, Anett Schallmey, Daniel Werz, Anke Kurreck
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14406053.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Fluorescent Nanodiamonds Encapsulated by Cowpea Chlorotic Mottle Virus (CCMV) Proteins for Intracellular 3D-Trajectory Analysis

, Authors: Yingke Wu, Shuqin Cao, Md Noor A Alam, Marco Raabe, Sandra Michel-Souzy, Zuyuan Wang, Manfred Wagner, Anna Ermakova, Jeroen J. L. M. Cornelissen, Tanja Weil
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14405804.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Light-Modulated Cationic and Anionic Transport Across Protein Biopolymers

, Authors: Alex Burnstine-Townley, Somen Mondal, Yuval Agam, Ramesh Nandi, Nadav Amdursky
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14406632.v1
 
Subject: Chemistry
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Working Paper
, Title:

Self-Propulsion of Droplets via Light-Stimuli Rapid Control of Their Surface Tension

, Authors: Anna Yucknovsky, Benjamin B. Rich, Ariel Westfried, Boaz Pokroy, Nadav Amdursky
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14406647.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Platinum Interdigitated Electrode Arrays for Reagent-Free Detection of Copper

, Authors: Robert Daly, Tarun Narayan, Alan O'Riordan, Pierre Lovera
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14356517.v1
 
Subject: Chemistry
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Working Paper
, Title:

Perturbation Free-Energy Toolkit: Automated Alchemical Topology Builder and Optimized Simulation Update Scheme

, Authors: Drazen Petrov
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14407055.v1
 
Subject: Chemistry
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Working Paper
, Title:

Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity

, Authors: Jeremy Feinstein, ganesh sivaraman, Kurt Picel, Brian Peters, Alvaro Vazquez-Mayagoitia, Arvind Ramanathan, Margaret MacDonell, Ian Foster, Eugene Yan
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14397140.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanism of a Disassembly Driven Sensing System Studied by Stopped-Flow Kinetics

, Authors: Cara Gallo, Suma S. Thomas, Allison Selinger, Fraser Hof, Cornelia Bohne
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14410775.v1
 
Subject: Chemistry
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Working Paper
, Title:

Stirring Peptide Synthesis to a New Level of Efficiency

, Authors: Johnny N Naoum, Israel Alshanski, Guy Mayer, Poriah Strauss, Mattan Hurevich
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14398889.v2
 
Subject: Chemistry
,
Working Paper
, Title:

On the Mechanism of Electrochemical Generation and Decomposition of Phthalimide N-oxyl (PINO)

, Authors: Cheng Yang, Luke Farmer, Derek Pratt, Stephen Maldonado, Corey Stephenson
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14411030.v1
 
Subject: Chemistry
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Working Paper
, Title:

Prediction and Optimization of Ion Transport Characteristics in Nanoparticle-Based Electrolytes Using Convolutional Neural Networks

, Authors: Sanket Kadulkar, Michael Howard, Thomas Truskett, Venkat Ganesan
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14411081.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanism of the Arene-Limited Nondirected C–H Activation of Arenes with Palladium

, Authors: Philipp Wedi, Mirxan Farizyan, Klaus Bergander, Christian Mück-Lichtenfeld, Manuel van Gemmeren
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.10012025.v3
 
Subject: Chemistry
,
Working Paper
, Title:

Preparation of a Rigid and nearly Coplanar Bis-Tetracene Dimer through Application of the CANAL Reaction

, Authors: Ethan G. Miller, Madhu Singh, Sean R. Parkin, Tarek Sammakia, Niels Damrauer
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14412200.v1
 
Subject: Chemistry
,
Working Paper
, Title:

On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

, Authors: Deping Hu, Yu Xie, Jiawei Peng, Zhenggang Lan
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.13316066.v2
 
Subject: Computer Science
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Working Paper
, Title:

Can Jellyfish Dream? Conceptual Representations in Unsupervised Generative Learning

, Authors: Serge Dolgikh
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.33774/coe-2021-6mh95
 
Subject: Chemistry
,
Working Paper
, Title:

Tracking Structure and Composition Changes in Oxide Derived Cu-Sn Catalysts During CO2 Electroreduction Using X-Ray Spectroscopy

, Authors: Laura C. Pardo Pérez, Alexander Arndt, Sasho Stojkovikj, Ibbi Y. Ahmet, Veronica Davies, Katja Höflich, Eike Köhnen, Philipp Tockhorn, Ronny Golnak, Jie Xiao, Götz Schuck, Matthew Mayer
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14413946.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Labeling and Probing the Silica Surface Using Mechanochemistry and 17O NMR Spectroscopy

, Authors: Chia-Hsin Chen, Frederic Mentink-Vigier, Julien Trébosc, Ieva Goldberga, Philippe Gaveau, Emilie Thomassot, Dinu Iuga, Mark E. Smith, Kuizhi Chen, Zhehong Gan, Nicolas Fabrègue, Thomas-Xavier Métro, Bruno Alonso, Danielle Laurencin
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14414027.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Biomimetic Curvature and Tension-Driven Membrane Fusion Induced by Silica Nanoparticles

, Authors: Marcos Arribas Perez, Paul Beales
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14414540.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Rational Design and Identification of Harmine-Inspired, N-Heterocyclic DYRK1A Inhibitors Employing a Functional Genomic in vivo Drosophila Model System

, Authors: Brandon Ashfeld, Francisco Huizar, Harrison Hill, Jeremiah Zartman, Emily Bacher, Kaitlyn Eckert, Eva Gulotty, Zachary Tucker, Olaf Wiest, Kevin X. Rodriguez
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14356946.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Uranyl Speciation in the Presence of Specific Ion Gradients at the Electrolyte/Organic Interface

, Authors: Nitesh Kumar, Michael J. Servis, Aurora Clark
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14415818.v1
 
Subject: Chemistry
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Working Paper
, Title:

Transformer Neural Network for Structure Constrained Molecular Optimization

, Authors: Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14416133.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Origin of Enantioselectivity Reversal in Lewis Acid-Catalysed Michael Additions Relying on the Same Chiral Source

, Authors: Paul S. Riehl, Alistair D. Richardson, Tatsuhiro Sakamoto, Jolene P. Reid, Corinna Schindler
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.12386081.v3
 
Subject: Chemistry
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Working Paper
, Title:

Run-and-Halt Behavior of Motile Droplets in Response to Light

, Authors: Alexander Ryabchun, Dhanya Babu, Jacopo Movilli, Rémi Plamont, Nathalie Katsonis
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14417552.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Thermoelectric Properties of the As/P-Based Zintl Compounds EuIn2As2−xPx (X = 0 to 2) and SrSn2As2

, Authors: Keisuke Shinozaki, Yosuke Goto, Kazuhisa Hoshi, Ryosuke Kiyama, Naoto Nakamura, akira miura, Chikako Moriyoshi, Yoshihiro Kuroiwa, Hidetomo Usui, Yoshikazu Mizuguchi
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14417759.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Computational Study of the C-H∙∙∙H-C Contacts in Valine-Methane Complexes.

, Authors: Neetha Mohan, Adrián Varela-Álvarez, Chintalapalle V. Ramana, suman sirimulla
Version undefined posted 15 April 2021
Posted
Apr 15, 2021
10.26434/chemrxiv.14418869.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Tuning the Magnetic Properties of Diamagnetic Di-Blatter’s Zwitterion to Antiferro- and Ferromagnetic Diradical

, Authors: Rishu Khurana, Ashima Bajaj, Md. Ehesan Ali
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14420255.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Quasi-Steady-State and Partial-Equilibrium Approximations in Chemical Kinetics: One Stage Beyond the Elimination of a Fast Variable

, Authors: Agnès Pellissier-Tanon, Gabriel Morgado, Ludovic Jullien, Annie Lemarchand
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14198768.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Preparative-Scale Synthesis of Nonacene

, Authors: Andrej Jancarik, Jan Holec, Yuuya Nagata, Michal Šámal, Andre Gourdon
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14423522.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Covalent Functionalization of Melt-Blown Polypropylene Filters with Diazirine–Photosensitizer Conjugates Producing Visible Light Driven Virus Inactivating Materials.

, Authors: Tyler Cuthbert, Siobhan Ennis, Stefania F. Musolino, Heather L. Buckley, Masahiro Niikura, Jeremy Wulff, carlo menon
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14423672.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Tunable Band Gaps in MUV-10(M): A Family of Photoredox-Active MOFs with Earth-Abundant Open Metal Sites

, Authors: Kevin Fabrizio, Konstantinos Lazarou, Lillian Payne, Liam Twight, Christopher H. Hendon, Carl K. Brozek
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14417465.v2
 
Subject: General Science
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Working Paper
, Title:

“The Unreasonable Effectiveness of Mathematics”: A Universal Language of Contact?

, Authors: Serge Dolgikh
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.33774/coe-2021-t64xx
 
Subject: Chemistry
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Working Paper
, Title:

Metallic Porous Electrodes Enable Efficient Bicarbonate Electrolysis

, Authors: Zishuai Zhang, Eric W. Lees, Faezeh Habibzadeh, Danielle A. Salvatore, Shaoxuan Ren, Grace Simpson, Danika G. Wheeler, Alyssa Liu, Curtis P. Berlinguette
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.12891071.v3
 
Subject: Chemistry
,
Working Paper
, Title:

Reactive and Inelastic Scattering Dynamics of Hyperthermal O and O2 from a Carbon Fiber Network

, Authors: Savio Poovathingal, Min Qian, Vanessa Murray, Timothy Minton
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14265215.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Electric Field Induced Biomimetic Transmembrane Electron Transport using Carbon Nanotube Porins as Bipolar Electrodes

, Authors: Jacqueline M. Hicks, Yun-Chiao Yao, Sydney Barber, Nigel Neate, Julie Watts, Aleksandr Noy, Frankie Rawson
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14413457.v2
 
Subject: Chemistry
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Working Paper
, Title:

Photocontrolling Microtubule Dynamics with Photoswitchable Chemical Reagents

, Authors: Oliver Thorn-Seshold, Joyce Meiring
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14424176.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Sudarshan Vijay, Wen Ju, Sven Brückner, Peter Strasser, Karen Chan
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14427986.v1
 
Subject: Chemistry
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Working Paper
, Title:

Mechanically Robust Hydrophobized Double Network Hydrogels for Water Purification

, Authors: Marshall Allen, Rahul Sujanani, Alyssa Chamseddine, Benny Freeman, Zachariah Page
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14428091.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

, Authors: Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai
Version undefined posted 16 April 2021
Posted
Apr 16, 2021
10.26434/chemrxiv.14428865.v1
 
Subject: Drama and Theatre
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Working Paper
, Title:

An Examination of Kuwaiti Theatre

, Authors: Shahd Alshammari
Version undefined posted 17 April 2021
Posted
Apr 17, 2021
10.33774/coe-2021-s4kdk
 
Subject: Life Sciences
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Working Paper
, Title:

“Climate change”-A potential risk factor for cancer ?

, Authors: Pallab Chakraborty
Version undefined posted 17 April 2021
Posted
Apr 17, 2021
10.33774/coe-2021-c44zr-v2
 
Subject: Chemistry
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Working Paper
, Title:

Defining the Basis of Cyanine Phototruncation Enables a New Approach to Single Molecule Localization Microscopy

, Authors: Siddharth Matikonda, Dominic Helmerich, Mara Meub, Gerti Beliu, Philip Kollmannsberger, Alec Greer, Markus Sauer, Martin Schnermann
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14438801.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Mesías Orozco-Ic, Maria Dimitrova, jorge barroso, Dage Sundholm, Gabriel Merino
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14439080.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.13116878.v2
 
Subject: Chemistry
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Working Paper
, Title:

Phospholipids dock SARS-CoV-2 spike protein via hydrophobic interactions: a minimal in-silico study of lecithin nasal spray therapy

, Authors: Muhammad Nawaz Qaisrani, Jawad Ur Rehman, Roman Belousov, Elham Moharramzadeh Goliaei, Ivan Girotto, Ricardo Franklin, Oriol Güell, Ali Hassanali, Edgar Roldan
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.12670952.v3
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Nore Stolte, Junting Yu, Zixin Chen, Dimitri A. Sverjensky, Ding Pan
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.13489896.v4
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Anna Piras, Ganna Gryn'ova
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14364800.v2
 
Subject: Chemistry
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Working Paper
, Title:

Long-term Stabilized Amorphous Calcium Carbonate – an Ink for Bio-inspired 3D Printing

, Authors: Hadar Shaked, Iryna Polishchuk, alina nagel, Yehonadav Bekenstein, Boaz Pokroy
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14439548.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Matthew Ward, Jess Wade, Xingyuan Shi, Jenny Nelson, Alasdair Campbell, Matthew Fuchter
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14439212.v1
 
Subject: Chemistry
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Working Paper
, Title:

Site-Selective A-C-H Functionalization of Trialkylamines via Reversible Hydrogen Atom Transfer Catalysis

, Authors: Yangyang Shen, Franziska Schoenebeck, Ignacio Funes-Ardoiz, Tomislav Rovis
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14442290.v1
 
Subject: Chemistry
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Working Paper
, Title:

Asymmetric Synthesis of Homoallylic Alcohols Featuring Vicinal Tetrasubstituted Carbon Centers via Dual Pd/Photoredox Catalysis

, Authors: Sijing Xue, Bart Limburg, Debasish Ghorai, Jordi Benet Buchholz, Arjan. W. Kleij
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14439773.v1
 
Subject: Chemistry
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Working Paper
, Title:

Snapshots of Ce70 Toroid Assembly from Solids and Solution

, Authors: Ian Colliard, Jessica C. Brown, Dylan B. Fast, Ashleigh Sockwell, Amy Hixon, May Nyman
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14442767.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Seunghyeon Kim, Emma H. Yee, Eric A. Miller, Yining Hao, Dousabel M. Y. Tay, Ki-Joo Sung, Huan Jia, Joseph M. Johnson, Mohsan Saeed, Charles R. Mace, Deniz Yüksel Yurt, Hadley Sikes
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14442785.v1
 
Subject: Chemistry
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Working Paper
, Title:

SnO2 -SiO2 1D Core-Shell Nanowires Heterostructures for Selective Hydrogen Sensing

, Authors: Muhammad Hamid Raza, Navpreet Kaur, Elisabetta Comini, Nicola Pinna
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14444315.v1
 
Subject: Chemistry
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Working Paper
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Development of the First Aliphatic 18F-Labeled Tetrazine Suitable for Pretargeted PET Imaging – Expanding the Bioorthogonal Tool Box

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Elena Fattakhova, Jeremy Hofer, Juliette DiFlumeri, Madison Cobb, Timothy Dando, Zachary Romisher, Justin Wellington, Michael Oravic, Madison Radnoff, Sachin Patil
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14438861.v1
 
Subject: Chemistry
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Working Paper
, Title:

An Isolable Mononuclear Palladium(I) Amido Complex

, Authors: jian Liu, Melissa Bollmeyer, Yujeong Kim, Dengmengfei Xiao, Samantha N. Macmillan, qi chen, xuebing leng, Sun Hee Kim, Lili Zhao, Kyle M. Lancaster, Liang Deng
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14445243.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: How Chee Ong, João T.S. Coimbra, Maria João Ramos, Bengang Xing, Pedro Alexandrino Fernandes, Felipe Garcia
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.26434/chemrxiv.14445327.v1
 
Subject: Politics and International Relations
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Working Paper
, Title:

The Divided (But Not More Predictable) Electorate: A Machine Learning Analysis of Voting in American Presidential Elections

, Authors: Seo-young Silvia Kim, Jan Zilinsky
Version undefined posted 19 April 2021
Posted
Apr 19, 2021
10.33774/apsa-2021-45w3m-v2
 
Subject: Chemistry
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Working Paper
, Title:

Multi-task Bayesian Optimization of Chemical Reactions

, Authors: Kobi Felton, Daniel Wigh, Alexei Lapkin
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.13250216.v2
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Yunhui Ge, Si Zhang, Mate Erdelyi, Vincent Voelz
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.13500765.v3
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Henry Rzepa
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.13560260.v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Ismaeel Ramzan, Linghan Kong, Richard Bryce, Neil Burton
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.14449875.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.14450313.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Catalytic Radical-Polar Crossover Ritter Reaction

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: Balu S. Navale, Debasish Laha, Subhrashis Banerjee, Kumar Vanka, Prof. Dr. Ramakrishna G. Bhat
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.14447940.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
10.26434/chemrxiv.14449668.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
10.26434/chemrxiv.14451117.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Zhen Liu, Carla Calvó-Tusell, Andrew Z. Zhou, kai chen, Marc Garcia-Borràs, Frances H. Arnold
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.14452158.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Dominik Pistorius, Kathrin Buntin, Caroline Bouquet, Etienne Richard, Eric Weber, Séverine Wollbrett
Version undefined posted 20 April 2021
Posted
Apr 20, 2021
10.26434/chemrxiv.14452797.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Laila zahra, Yaser Daanial Khan
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14447016.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

, Authors: Tom Young, Tristan Johnston-Wood, Volker Deringer, Fernanda Duarte
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.13856123.v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Maryne A. J. Dubois, Rosemary Croft, Yujie Ding, Chulho Choi, Dafydd R. Owen, James Bull, James J. Mousseau
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14453187.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Jacinthe Gamon, Matthew Dyer, Benjamin Duff, Andrij Vasylenko, Luke Daniels, Michael W. Gaultois, Frederic Blanc, John Bleddyn Claridge, Matthew Rosseinsky
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14454627.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Free-base Porphyrin Polymer for Bifunctional Electrochemical Water Splitting

, Authors: Yulu Ge, Zhenhua Lyu, Mariana Marcos Hernandez, Dino Villagran
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14454681.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Aislyn Lewis-Laurent, Milka Doktorova, Frederick A. Heberle, Drew Marquardt
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14454645.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Actinide Arene-Metalates: Ion Pairing Effects on the Electronic Structure of Unsupported Uranium-Arene Sandwich Complexes

, Authors: 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
10.26434/chemrxiv.14455983.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Electrostatic Regulation of Blue Copper Sites

, Authors: Daniel Bím, Anastassia N. Alexandrova
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14456394.v1
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Are Rate and Selectivity Correlated in Iridium-Catalysed Hydrogen Isotope Exchange Reactions?

, Authors: Daria Timofeeva, David Lindsay, William Kerr, David Nelson
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14454291.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis of a Highly Aromatic and Planar [10]Annulene

, Authors: Karnjit Parmar, Christa S. Blaquiere, Brianna Lukan, Sydnie Gengler, Michel Gravel
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14458653.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Lanhui Li, Eiko Westerbeek, Jeroen Vollenbroek, Sissi de Beer, Lingling Shui, Mathieu Odijk, Jan Eijkel
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14453829.v1
 
Subject: Chemistry
,
Working Paper
, Title:

On the Mechanism of Visible-Light Accelerated Methane Dry Reforming Reaction over Ni/CeO2-X Catalysts

, Authors: Kristijan Lorber, Janez Zavašnik, Jordi Sancho-Parramon, Matej Bubaš, Matjaž Mazaj, Petar Djinovic
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14446899.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Protein Dynamics and Substrate Protonation State Mediate the Catalytic Action of Trans-4-Hydroxy-L-Proline Dehydratase

, Authors: Zhongyue Yang, Heather Kulik
Version undefined posted 21 April 2021
Posted
Apr 21, 2021
10.26434/chemrxiv.14456562.v1
 
Subject: Chemistry
,
Working Paper
, Title:

QPowered Compound2DeNovoDrugPropMax –A Novel Programmatic Tool Incorporating Deep Learning and In Silico Methods for Automated In Silico Bio- Activity Discovery for any Compound of Interest

, Authors: Ben Geoffrey A S, Rafal Madaj, Akhil Sanker, Pavan Preetham Valluri, Ben Geoffrey
Version undefined posted 22 April 2021
Posted
Apr 22, 2021
10.26434/chemrxiv.13052951.v3
 
Subject: Chemistry
,
Working Paper
, Title:

Thermodynamic Modelling of Hydrogen-Multicomponent Alloy Systems: Calculating Pressure-Composition-Temperature Diagrams

, Authors: Guilherme Zepon, Bruno Silva, Claudia Zlotea, Walter José Botta, Yannick Champion
Version undefined posted 22 April 2021
Posted
Apr 22, 2021
10.26434/chemrxiv.14459313.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Diego Cortes-Arriagada, Kerry Wrighton-Araneda
Version undefined posted 22 April 2021
Posted
Apr 22, 2021
10.26434/chemrxiv.14447982.v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Pratik Dhakal, Jindal Shah
Version undefined posted 22 April 2021
Posted
Apr 22, 2021
10.26434/chemrxiv.14459856.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Ni-Catalyzed Aryl Sulfide Synthesis through an Aryl Exchange Reaction

, Authors: Ryota Isshiki, Miki B. Kurosawa, Kei Muto, Junichiro Yamaguchi
Version undefined posted 22 April 2021
Posted
Apr 22, 2021
10.26434/chemrxiv.14462376.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

A Universal Strategy for Organic Fluid Phosphorescence Materials

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Rebecca Scatena, Michał Andrzejewski, Roger Johnson, Piero Macchi
Version undefined posted 23 April 2021
Posted
Apr 23, 2021
10.26434/chemrxiv.14465379.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

A High-Performance 75 W Direct Ammonia Fuel Cells Stack

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Exponential Amplification Using Photoredox Autocatalysis

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Maxim Yutkin, Clayton J. Radke, Tadeusz Patzek
Version undefined posted 23 April 2021
Posted
Apr 23, 2021
10.26434/chemrxiv.14459319.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Yapei Tong, Misun Lee, Jeroen Drenth, Marco Fraaije
Version undefined posted 23 April 2021
Posted
Apr 23, 2021
10.26434/chemrxiv.14473101.v1
 
Subject: Art
,
Working Paper
, Title:

The New Technological Renaissance

, Authors: Giada Di Trinca
Version undefined posted 25 April 2021
Posted
Apr 25, 2021
10.33774/coe-2021-g2d7w
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

Synergistic Effect of a Mixed Culture in Solid-state Fermentation

, Authors: Adwin Ong, Ken Chi Lik Lee
Version undefined posted 26 April 2021
Posted
Apr 26, 2021
10.26434/chemrxiv.14483262.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Matthias Tanriver, Yi-Chung Dzeng, Erwin Lam, Jeffrey Bode
Version undefined posted 26 April 2021
Posted
Apr 26, 2021
10.26434/chemrxiv.14474166.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Thermosensitive Fluorescent Liposomes

, Authors: Jin Heng Lim, Ken Chi Lik Lee
Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14483067.v1
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Manipulating Electrocatalytic Reaction and Ion Intercalation to Improve Aqueous Batteries

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14481855.v1
 
Subject: Chemistry
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, Authors: 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
 
Subject: Chemistry
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Working Paper
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Easy Access To Allylic Sulfones Through Transition Metal-Free Hydrosulfonylation Of Allenes

, Authors: Lucas Pages, Sebastien Lemouzy, Marc Taillefer, Florian Monnier
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Posted
Apr 27, 2021
10.26434/chemrxiv.14483124.v1
 
Subject: Chemistry
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Rapid and Mild Synthesis of Au-NHC Complexes in a Simple Two-Phase Flow Reactor

, Authors: Helgi Freyr Jónsson, Anne Fiksdahl, Andrew Harvie
Version undefined posted 27 April 2021
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Apr 27, 2021
10.26434/chemrxiv.14394773.v2
 
Subject: Chemistry
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Working Paper
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Influence of Iron Sulfide Nanoparticle Sizes in Solid-State Batteries

, Authors: 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
 
Subject: Chemistry
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Working Paper
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DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

, Authors: 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
 
Subject: Chemistry
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Working Paper
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Mediated Inner-Sphere Electron Transfer Induces Homogeneous Reduction of CO2 via Through-Space Electronic Conjugation

, Authors: 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
 
Subject: Chemistry
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Working Paper
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Quantum Numerical Control of Atom-Ion Collision in Intense Laser Field

, Authors: Quan-Fang Wang
Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14474286.v1
 
Subject: Chemistry
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Working Paper
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Quantum Control of BEC in Optical Lattice

, Authors: Quan-Fang Wang
Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14474334.v1
 
Subject: Chemistry
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Working Paper
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Quantum Theoretical and Computational Controlling for Corral at Matter Surface

, Authors: Quan-Fang Wang
Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14474346.v1
 
Subject: Chemistry
,
Working Paper
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Quantum Control of Nano-Particles at Catalysis Surface

, Authors: Quan-Fang Wang
Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14474361.v1
 
Subject: Chemistry
,
Working Paper
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Quantum Numerical Control for Particles at Matter Surface

, Authors: Quan-Fang Wang
Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14474370.v1
 
Subject: Chemistry
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Working Paper
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Quantum Control for Trapped Particles at Matter Surface

, Authors: Quan-Fang Wang
Version undefined posted 27 April 2021
Posted
Apr 27, 2021
10.26434/chemrxiv.14474373.v1
 
Subject: Chemistry
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Working Paper
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A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

, Authors: 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
 
Subject: Chemistry
,
Working Paper
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Quantum Surface Control of Trapped Bose-Einstein-Condensates

, Authors: Quan-Fang Wang
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14474400.v1
 
Subject: Chemistry
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Working Paper
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Diels-Alder Additions to 2,2’-Biaceanthrylene

, Authors: Yachu Du, Kyle Plunkett
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14479698.v1
 
Subject: Chemistry
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Working Paper
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Reply to the Comment on “On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments”

, Authors: Clàudia Climent, Johannes Feist
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14481468.v1
 
Subject: Chemistry
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Working Paper
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Edge-Hydrogenated Germanene by Electrochemical Decalcification-Exfoliation of CaGe2: Germanene-Enabled Vapor Sensor

, Authors: Evgeniya Kovalska, Nikolas Antonatos, Jan Luxa, Zdenek Sofer
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14483457.v1
 
Subject: Chemistry
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Working Paper
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Uncovering the Release of Micro/nanoplastics from Disposable Face Masks at Times of COVID-19

, Authors: Silvia Morgana, Barbara Casentini, Stefano Amalfitano
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14483517.v1
 
Subject: Chemistry
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Working Paper
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Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H-Aggregates

, Authors: Qi Sun, Jiajun Ren, Tong Jiang, Qian Peng, Qi Ou, Zhigang Shuai
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Posted
Apr 28, 2021
10.26434/chemrxiv.14484462.v1
 
Subject: Chemistry
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Working Paper
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Assessing Material Fragility using Nanoscale Incremental Dynamic Analysis

, Authors: Steven Cranford
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14484621.v1
 
Subject: Chemistry
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Working Paper
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Enhanced Charge Transport in 2D materials through Polaritonic States

, Authors: Pooja Bhatt, kuljeet Kaur, Jino George
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14484672.v1
 
Subject: Chemistry
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Working Paper
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Identification and Evaluation of Potential SARS-CoV-2 Antiviral Agents Targeting mRNA Cap Guanine N7-Methyltransferase

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14484933.v1
 
Subject: Chemistry
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Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14485002.v1
 
Subject: Chemistry
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Working Paper
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Benzodithiophene Fused Cyclopentannulated Aromatics via a Palladium-Catalyzed Cyclopentannulation and Scholl Cyclodehydrogenation Strategy

, Authors: Waseem A. Hussain, Kyle Plunkett
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Posted
Apr 28, 2021
10.26434/chemrxiv.14485224.v1
 
Subject: Chemistry
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Working Paper
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Catalytic Intramolecular Aminoarylation of Unactivated Alkenes with Aryl Sulfonamides

, Authors: Efrey Noten, Rory McAtee, Corey Stephenson
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14485407.v1
 
Subject: Chemistry
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Working Paper
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Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

, Authors: Kevin Carter-Fenk, Christopher J. Mundy, John Herbert
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14485368.v1
 
Subject: Chemistry
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Working Paper
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Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14488821.v1
 
Subject: Chemistry
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Working Paper
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Enantioselective Addition of Pyrazoles to Dienes

, Authors: 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
 
Subject: Chemistry
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Working Paper
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Biovalorisation of Brewer's Spent Grain (BSG) and Sensory Evaluation of BSG Bread

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14491842.v1
 
Subject: Chemistry
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Working Paper
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Nickel(II) Salicylaldiminates: Re-Visiting a Classic

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14493756.v1
 
Subject: Chemistry
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Working Paper
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Efficient Hydro- and Organogelation by Minimalistic Diketopiperazines Containing a Highly Insoluble Aggregation Induced Emission Luminophore

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14494362.v1
 
Subject: Chemistry
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Working Paper
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Heterogenisation of a Carbonylation Catalyst on Dispersible Microporous Polymer Nanoparticles

, Authors: 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
 
Subject: Chemistry
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Working Paper
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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

, Authors: 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
 
Subject: Chemistry
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Working Paper
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Implantation and Retrieval of Magnetic Nanobots for Treatment of Endodontic Re-Infection in Human Dentine

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14494914.v1
 
Subject: Chemistry
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Working Paper
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Phosphorene–Fullerene Nanostructures: A First-Principles Study

, Authors: Diego Cortes-Arriagada, Daniela E. Ortega
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14410967.v2
 
Subject: Life Sciences
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Working Paper
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Shades of pink and blue: Unidimensional spectra of identity within a multidimensional model of diversity.

, Authors: Bobbi Woodhill, Curtis Samuels
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.33774/coe-2021-bcw4j
 
Subject: Chemistry
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Working Paper
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Fluoroalkylation of Dextromethorphan Improves CNS Exposure and Metabolic Stability

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14495748.v1
 
Subject: Chemistry
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Working Paper
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Synthesis of Cardiotonic Steroids Oleandrigenin and Rhodexin B

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14496015.v1
 
Subject: Chemistry
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Working Paper
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Perchlorinated Triarylmethyl Radical 99% Enriched 13C at the Central Carbon as EPR Spin Probe Highly Sensitive to Molecular Tumbling

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14496111.v1
 
Subject: Chemistry
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Working Paper
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Investigation into the Re-Arrangement of Copper Foams Pre- and Post-CO2 Electrocatalysis

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.12022623.v2
 
Subject: Chemistry
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Working Paper
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Carbazole-Based Colorimetric Anion Sensors

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14453169.v1
 
Subject: Chemistry
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Working Paper
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Remodelling a Shp: Transmetallation in a Rare-Earth Cluster-Based Metal–Organic Framework

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14498208.v1
 
Subject: Literature
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Working Paper
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Disease and Disability: Missing in Arabic Narratives

, Authors: Shahd Alshammari
Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.33774/coe-2021-51jd1
 
Subject: Chemistry
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Working Paper
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A Different Protein Corona Cloaks “True-to-Life” Nanoplastics with Respect to Synthetic Polystyrene Nanobeads

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14489121.v1
 
Subject: Chemistry
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Working Paper
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Desymmetrization of Pibrentasvir for Efficient Prodrug Synthesis

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Version undefined posted 28 April 2021
Posted
Apr 28, 2021
10.26434/chemrxiv.14456259.v1
 
Subject: Chemistry
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Working Paper
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Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O4]^4+ Complexes Through Highly Compressed Multi-Configurational Wave Functions

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Version undefined posted 29 April 2021
Posted
Apr 29, 2021
10.26434/chemrxiv.14498361.v1
 
Subject: Chemistry
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Working Paper
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Multicomponent Stereoselective Polymerizations toward Multifunctional AIE Polymers with α,β-Unsaturated Amidines

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Version undefined posted 29 April 2021
Posted
Apr 29, 2021
10.26434/chemrxiv.14498676.v1
 
Subject: Chemistry
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Working Paper
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A General Approach to Convert Hemicyanine Dyes into Highly Optimized Photoacoustic Scaffolds for Analyte Sensing

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Version undefined posted 29 April 2021
Posted
Apr 29, 2021
10.26434/chemrxiv.14494383.v1
 
Subject: Chemistry
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Working Paper
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Molecular-Level Understanding of the Influence of Ions and Water on HMGB1 Adsorption Induced by Surface Hydroxylation of Titanium Implants

, Authors: 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
 
Subject: Chemistry
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Working Paper
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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

, Authors: Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty
Version undefined posted 29 April 2021
Posted
Apr 29, 2021
10.26434/chemrxiv.14499306.v1
 
Subject: Chemistry
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Working Paper
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Switchable Multimode Microlaser based on AIE Microsphere

, Authors: 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
 
Subject: Chemistry
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Working Paper
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Iron-Catalyzed Cross-Coupling of Thioesters and Organomanganese Reagents

, Authors: Valentin Jacob Geiger, Ivana Fleischer
Version undefined posted 29 April 2021
Posted
Apr 29, 2021
10.26434/chemrxiv.14501436.v1
 
Subject: Chemistry
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Working Paper
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Synthesis of Plakortolides E and I Enabled by Base Metal Catalysis

, Authors: Stefan Leisering, Alexandros Mavroskoufis, Patrick Voßnacker, Reinhold Zimmer, Mathias Christmann
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Posted
Apr 29, 2021
10.26434/chemrxiv.14501505.v1
 
Subject: Chemistry
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Working Paper
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Stereoselective Oxidative Cyclization of N-Allyl Benzamides to Oxazolines

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Posted
Apr 29, 2021
10.26434/chemrxiv.14501556.v1
 
Subject: Chemistry
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Working Paper
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Progressive Polytypism and Bandgap Tuning in Azetidinium Lead Halide Perovskites

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Version undefined posted 29 April 2021
Posted
Apr 29, 2021
10.26434/chemrxiv.14502372.v1
 
Subject: Chemistry
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Working Paper
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Development of an Efficient Route to 2-Ethynylglycerol for the Synthesis of Islatravir

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Version undefined posted 29 April 2021
Posted
Apr 29, 2021
10.26434/chemrxiv.14502744.v1
 
Subject: Chemistry
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Working Paper
, Title:

Identifying the Spectroelectrochemical Characteristics of Hematite Photoanodes for Water Oxidation

, Authors: 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
 
Subject: Chemistry
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Working Paper
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CoronaEspresso: A Cheap, Rapid and Simple Home Test for Nucleic Acid Amplification

, Authors: 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
 
Subject: Chemistry
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Working Paper
, Title:

Quantum Control for Neutrons in Nuclear Reaction

, Authors: Quan-Fang Wang
Version undefined posted 30 April 2021
Posted
Apr 30, 2021
10.26434/chemrxiv.14503038.v1
 
Subject: Chemistry
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Working Paper
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Structure and Properties of Electrochemically Synthesized Silver Nanoparticles in Aqueous Solution by High Resolution Techniques

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials

, Authors: 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
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
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