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Earth, Space, and Environmental Chemistry

Working Paper

Clumped Isotopologue Fractionation by Microbial Cultures Performing the Anaerobic Oxidation of Methane

Shuhei Ono, Jeemin H. Rhim, Danielle S. Gruen, Heidi Taubner, Martin Kölling, Gunter Wegener

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12888347.v2

Theoretical and Computational Chemistry

Working Paper

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Stefan Holderbach, Lukas Adam, Bhyravabhotla Jayaram, Rebecca Wade, Goutam Mukherjee

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12636704.v2

Catalysis

Working Paper

Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12673100.v2

Inorganic Chemistry

Working Paper

Chemoselective C–C σ-Bond Activation of Biphenylene

Richard Y Kong, Mark Crimmin

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12816605.v2

Biological and Medicinal Chemistry

Working Paper

Modification of Remdesivir as a Better Inhibitor of COVID-19: A Computational Docking Study

Mita Shikder, Kazi Ahsan Ahmed, Tasnin Al Hasib, Md. Lutful Kabir

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12895700.v1

Polymer Science

Working Paper

Concurrent Control over Sequence and Dispersity in Multiblock Copolymers

Maria-Nefeli Antonopoulou, Richard Whitfield, Nghia Truong, Athina Anastasaki

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12895754.v1

Inorganic Chemistry

Working Paper

Encapsulation of Tricopper Cluster in a Protein-like Cavitand Enables Facile Redox Processes from CuICuICuI to CuIICuIICuII States

Shiyu Zhang, Weiyao Zhang, Curtis Moore

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12895997.v1

Materials Science

Working Paper

Nano-3D-printed Photochromic Objects

Sebastian Ulrich, Xiaopu Wang, Markus Rottmar, René M. Rossi, Bradley J. Nelson, Nico Bruns, Ralph Müller, Katharina Maniura-Weber, Xiao-Hua Qin, Luciano F. Boesel

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12896501.v1

Physical Chemistry

Working Paper

Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

Paolo Raiteri, Peter Kraus, Julian Gale

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12899831.v1

Biological and Medicinal Chemistry

Working Paper

Biosynthesis of Mycotoxin Fusaric Acid and Application of a PLP-Dependent Enzyme for Chemoenzymatic Synthesis of Substituted L-Pipecolic Acids

Yang Hai, Mengbin Chen, Arthur Huang, Yi Tang

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12897095.v1

Biological and Medicinal Chemistry

Working Paper

Identification of a Tambjamine Gene Cluster in Streptomyces Reveals Convergent Evolution of the Biosynthetic Pathway

Neil L Grenade, Dragos S. Chiriac, Graeme W. Howe, Avena Ross

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12899264.v1

Earth, Space, and Environmental Chemistry

Working Paper

Standard Molar Enthalpies of Formation of Halomethanes Based on Quantum Chemical Computations

Konstantinos Kalamatianos

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12899432.v1

Biological and Medicinal Chemistry

Working Paper

Identification of P218 as a Potent Inhibitor of Mycobacteria Ulcerans DHFR

Gustavo Pelicioli Riboldi, Rachael Zigweid, Peter J. Myler, Stephen J. Mayclin, Rafael Counago, Bart L. Staker

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12899420.v1

Catalysis

Working Paper

Organocatalyzed Fluoride Metathesis

Mark Crimmin, Daniel Mulryan, Andrew J. P. White

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12901304.v1

Catalysis

Working Paper

On the Variability of Ligand pKa during Homogeneously Catalyzed Aqueous Methanol Dehydrogenation

Nitish Govindarajan, Hugo Beks, E.J. Meijer

Version undefined posted 01 September 2020

Posted

Sep 01, 2020

10.26434/chemrxiv.12901346.v1

Analytical Chemistry

Working Paper

Anomalous Nanoparticle Surface Diffusion in Liquid Cell TEM is Revealed by Deep Learning-Assisted Analysis

Vida Jamali, Cory Hargus, Assaf Ben Moshe, Amirali Aghazadeh, Hyun Dong Ha, Kranthi K. Mandadapu, Paul Alivisatos

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12894050.v2

Analytical Chemistry

Working Paper

Screening Antibodies Raised Against the Spike Glycoprotein of SARS-CoV-2 to Support the Development of Rapid Antigen Assays

Jason Cantera, David Cate, Allison Golden, Roger Peck, Lorraine Lillis, Gonzalo Domingo, Eileen Murphy, Bryan Barnhart, Caitlin E Anderson, Luis F Alonzo, Veronika Glukhova, Gleda Hermansky, Brianda Barrios-Lopez, Ethan Spencer, Samantha Kuhn, Zeba Islam, Benjamin Grant, Lucas Kraft, Karine Herve, Valentine de Puyraimond, Yuri Hwang, Puneet K Dewan, Bernhard H Weigl, Kevin P Nichols, David Boyle

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12899672.v1

Theoretical and Computational Chemistry

Working Paper

Palbociclib and Ribociclib Analogs Targeting CDK4 and CDK6 for Breast Cancer Treatment: A Molecular Modeling Study

Dhoha TRIKI, sravya Kuchibhotla, Denis Fourches

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12902504.v1

Energy

Working Paper

Persistent and Reversible Solid Iodine Electrodeposition in Nanoporous Carbons

Christian Prehal, Harald Fitzek, Gerald Kothleitner, Volker Presser, Bernhard Gollas, Stefan Freunberger, Qamar Abbas

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12173214.v2

Organometallic Chemistry

Working Paper

Expanding the Scope of Palladium-Catalyzed B – N Cross- Coupling Chemistry in Carboranes

Xin Mu, Rafal Dziedzic, Arnold L. Rheingold, Ellen Sletten, Jonathan Axtell, Alexander Spokoyny, Morgan Hopp

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12845849.v2

Materials Science

Working Paper

Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

Manuel Tsotsalas, Alexander Schug, Momin Ahmad, Christof Wöll, Yi Luo

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12888296.v2

Physical Chemistry

Working Paper

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12905633.v1

Theoretical and Computational Chemistry

Working Paper

Predicting Nanoparticle Uptake by Biological Membranes: Theory and Simulation

M. Schneemilch, N Quirke

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12905768.v1

Physical Chemistry

Working Paper

The Molecular Basis for Properties of Binary Solvent Systems: Synchrotron X-ray Pair Distribution Function Analysis of the Acetone-Water System

Anuradha Pallipurath, Bethan Evans, Arturs Pugejs, Philip A. Chater, Sven L.M. Schroeder

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12905840.v1

Theoretical and Computational Chemistry

Working Paper

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12902288.v1

Physical Chemistry

Working Paper

Paramagnetic 14N MAS NMR without Paramagnetic Shifts: Remarkable Lattice of LaTiO2N and CeTiO2N Oxynitride Perovskites

Zili Ma, Richard Dronskowski, Adam Slabon, Aleksander Jaworski

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12902594.v1

Energy

Working Paper

Formation of Corrugated 2D Tin Iodide Perovskites and Their Use as Lead-Free Solar Absorbers

Benny Febriansyah, Yulia Lekina, Jagjit Kaur, Thomas J. N. Hooper, Padinhare Cholakkal Harikesh, Ming Hui Lim, Teck Ming Koh, Sudip Chakraborty, Ze Xiang Shen, Nripan Mathews, Jason England

Version undefined posted 02 September 2020

Posted

Sep 02, 2020

10.26434/chemrxiv.12905873.v1

Biological and Medicinal Chemistry

Working Paper

Thiazolidinones: Potential Human Novel Coronavirus (SARS-CoV-2) Protease Inhibitors Against COVID-19

Vijay Kumar Vishvakarma, Indra Bahadur, Kamlesh Kumari, PRASHANT SINGH

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12891656.v2

Physical Chemistry

Working Paper

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12504938.v2

Biological and Medicinal Chemistry

Working Paper

Inhibitors of Thiol-Mediated Uptake

Yangyang Cheng, Anh-Tuan Pham, Takehiro Kato, Bumhee Lim, Dimitri Moreau, Javier López-Andarias, Lili Zong, Naomi Sakai, Stefan Matile

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12906533.v1

Biological and Medicinal Chemistry

Working Paper

A Volatile Signal Controls Virulence in the Plant Pathogen Pseudomonas syringae pv. syringae and a Strategy for Infection Control in Organic Farming

Simon Sieber, Anugraha Mathew, Christian Jenul, Tobias Kohler, Max Bär, Victor J. Carrion, Francisco M. Cazorla, Urs Stalder, Ya-Chu Hsieh, Laurent Bigler, Leo Eberl, Karl Gademann

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12906551.v1

Physical Chemistry

Working Paper

An Octanol Hinge Opens the Door to Water Transport

Zhu Liu, Aurora Clark

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.11984427.v3

Catalysis

Working Paper

Nanometer Scale Spectroscopic Visualization of Catalytic Sites During a Hydrogenation Reaction on a Pd/Au Bimetallic Catalyst

hao yin, Liqing Zheng, Wei Fang, Yin-Hung Lai, Nikolaus Porenta, Guillaume Goubert, Hua Zhang, Hai-Sheng Su, Bin Ren, Richardson O. Jeremy, Jian-Feng Li, Renato Zenobi

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12346823.v5

Biological and Medicinal Chemistry

Working Paper

Fragment-Based Identification of Ligands for Bromodomain-Containing Factor 3 of Trypanosoma Cruzi

Corentine Laurin, Joseph Bluck, Anthony Chan, Michelle Keller, Andrew Boczek, Amy Scorah, K. F. Larissa See, Laura Jennings, David Hewings, Fern Woodhouse, Matthias Schiedel, Philip Humphreys, Philip Biggin, Stuart Conway

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12897086.v1

Theoretical and Computational Chemistry

Working Paper

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12907316.v1

Theoretical and Computational Chemistry

Working Paper

Broad and Comprehensive Approach to Evaluate Infrared Intensities at Atomic Level: The AC/DC Analysis

Wagner Richter, Leonardo Duarte, Luciano N. Vidal, Roy E. Bruns

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12909593.v1

Physical Chemistry

Working Paper

Effects of Wet Chemical Oxidation on Surface Functionalization and Morphology of Highly Oriented Pyrolytic Graphite

Mikhail Trought, Isobel Wentworth, Timothy Leftwich, Kathryn Perrine

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12907604.v1

Analytical Chemistry

Working Paper

Rapid Hyperpolarization and Purification of the Metabolite Fumarate in Aqueous Solution

Stephan Knecht, John W. Blanchard, Danila Barskiy, Eleonora Cavallari, Laurynas Dagys, Erik van Dyke, Maksim Tsukanov, Bea Bliemel, Kerstin Münnemann, Silvio Aime, Francesca Reineri, Malcolm H. Levitt, Gerd Buntkowsky, Alexander Pines, Peter Blümler, Dmitry Budker, James Eills

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12909989.v1

Inorganic Chemistry

Working Paper

Formation of the [Ge4O16Al48(OH)108(H2O)24]20+ Tetramer from Condensation of ε-GeAl12 Keggin Polycations

Mohammad Shohel, Jennifer Bjorklund, Jack Smith, Sara E. Mason, Tori Z. Forbes

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12910130.v1

Organic Chemistry

Working Paper

Why Is THCA Decarboxylation Faster than CBDA? an in Silico Perspective

Weiying He, Paul J. Foth, Markus Roggen, Glenn M. Sammis, Pierre Kennepohl

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12909887.v1

Physical Chemistry

Working Paper

Dynamic Real-Time Magnetic Resonance at Very Low Magnetic Fields

Sergey Korchak, Anil P. Jagtap, Stefan Gloeggler

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12911156.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Time-Resolved X-ray Phase-Contrast Imaging (XPCI) of Nucleation and Crystal Growth in the Anti-Solvent Crystallization of Lovastatin

Gunjan Das, Anuradha Pallipurath, Joanna Leng, Kazimir Wanelik, John McGinty, Russell Miller, Thokozile Kathyola, Sin-Yuen Chang, Laila H. Al-Madhagi, Shashidhara Marathae, Christoph Rau, Jan Sefcik, Sven L.M. Schroeder

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12911168.v1

Energy

Working Paper

Operando Tracing and Quantifying Inactive Li in Lithium Metal Battery

Yuxuan Xiang, Guiming Zhong, Mingming Tao, Ziteng Liang, Guorui Zheng, Xiangsi Liu, Yanting Jin, Michel Armand, Ji-Guang Zhang, Kang Xu, Riqiang Fu, Yong Yang

Version undefined posted 03 September 2020

Posted

Sep 03, 2020

10.26434/chemrxiv.12910259.v1

Organometallic Chemistry

Working Paper

Aryl Amination with Soluble Weak Base Enabled by a Water-Assisted Mechanism

Sii Hong Lau, Peng Yu, Liye Chen, Christina B. Madsen-Duggan, Michael Williams, Brad Carrow

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12912455.v1

Physical Chemistry

Working Paper

Soft Mode Metal-Linker Dynamics in Carboxylate MOFs

Anastasia Andreeva, Lihaokun Chen, Khoa N. Le, Michael E. Kellman, Christopher H. Hendon, Carl Brozek

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12915383.v1

Analytical Chemistry

Working Paper

Superior and Novel Detection of Small, Polar Metabolites in Saline Samples Using Pre-Extraction Benzoyl Chloride Derivatization and Ultra-High Performance Liquid Chromatography Tandem Mass Spectrometry (UHPLC MS/MS).

Brittany Widner, Melissa C. Kido Soule, Frank Xavier Ferrer-Gonzalez, Mary Ann Moran, Elizabeth B. Kujawinski

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12915488.v1

Theoretical and Computational Chemistry

Working Paper

Resonance Theory of Vibrational Strong Couplings in Polariton Chemistry

Xinyang Li, Arkajit Mandal, Pengfei Huo

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12915701.v1

Physical Chemistry

Working Paper

Ice Growth Acceleration by Antifreeze Proteins Leads to Higher Thermal Hysteresis Activity

Jinzi Deng, Elana Apfelbaum, Ran Drori

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12915878.v1

Organic Chemistry

Working Paper

Correlation Between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes

Marc Hamilton Garner, Clemence Corminboeuf

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12917762.v1

Materials Chemistry

Working Paper

Tailoring Adsorption Induced Switchability of a Pillared Layer MOF by Crystal Size Engineering

Leila Abylgazina, Irena Senkovska, Sebastian Ehrling, Volodymyr Bon, Petko Petkov, Jack D. Evans, Svetlana Krylova, Alexander Krylov, Stefan Kaskel

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12917933.v1

Theoretical and Computational Chemistry

Working Paper

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

Gustavo Cárdenas, Juan Jose Nogueira

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12917930.v1

Nanoscience

Working Paper

Graphitic Nitrogen in Carbon Catalysts Important for the Reduction of Nitrite Revealed by 15N NMR Spectroscopy at Natural Abundance

Zheng Chen, Aleksander Jaworski, Jianhong Chen, Tetyana Budnyak, Ireneusz Szewczyk, Anna Rokicińska, Richard Dronskowski, Niklas Hedin, Piotr Kustrowski, Adam Slabon

Version undefined posted 04 September 2020

Posted

Sep 04, 2020

10.26434/chemrxiv.12906227.v1

Inorganic Chemistry

Working Paper

Exploiting In-Situ NMR to Monitor the Formation of a Metal-Organic Framework

Corey Jones, Colan Hughes, Hamish Yeung, Alison Paul, Kenneth D. M. Harris, Timothy Easun

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.9874550.v2

Analytical Chemistry

Working Paper

Natural Contaminants in Infant Food: The Case of Regulated and Emerging Mycotoxins

Dominik Braun, Maximilian Eiser, Hannes Puntscher, Doris Marko, Benedikt Warth

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12366776.v2

Biological and Medicinal Chemistry

Working Paper

Chemocatalytic Amplification Probes Enable Transcriptionally-Regulated Au(I)-Catalysis in E. coli and Sensitive Detection of SARS-CoV-2 RNA Fragments

Sydnee Green, Benjamin Wigman, Sepand Nistanaki, Hayden Montgomery, Christopher G. Jones, Hosea Nelson

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12915761.v2

Analytical Chemistry

Working Paper

Impact of Electron Beam Irradiation on Thermoplastic Polyurethanes Unraveled by Thermal Field-Flow Fractionation

Martin Geisler, Tuhin Subhra Pal, Kerstin Arnhold, Mikhail Malanin, Michael Thomas Müller, Brigitte Voit, Jürgen Pionteck, Albena Lederer

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12918959.v1

Analytical Chemistry

Working Paper

The Role of Solubility in Thermal Field Flow Frac-tionation – A Revisited Theoretical Approach for Tuning the Separation of Chain-Walking Polymerized Polyethylene

Martin Geisler, Laura Plüschke, Jan Merna, Albena Lederer

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12919022.v1

Materials Chemistry

Working Paper

Disorder and Linker Deficiency in Porphyrinic Zr-MOFs: Resolving the Zr8O6 Cluster Conundrum in PCN-221

Charlotte Koschnick, Robert Stäglich, Tanja Scholz, Maxwell Terban, Alberto von Mankowski, Gökcen Savasci, Florian Binder, Alexander Schökel, Martin Etter, Jürgen Nuss, Renée Siegel, Luzia S. Germann, Christian Ochsenfeld, Robert E. Dinnebier, Jürgen Senker, Bettina Lotsch

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12918968.v1

Analytical Chemistry

Working Paper

Doubly Protonated Species Collision Induced Dissociation for Identification of Isocyclosporins

Anna Baranova, Alexey Chistov, Maxim Shuvalov, Anton Tyurin, Mikhail Biryukov, Igor Ivanov, Vera Sadykova, Aleksander Kurakov, Albina Sregeeva, Vladimir Korshun, Vera Alferova

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12919235.v1

Catalysis

Working Paper

Chemical Vapor Deposition of Fe-N-C Oxygen Reduction Catalysts with Full Utilization of Dense Fe-N4 Sites

Li Jiao, Jingkun Li, Lynne Larochelle Richard, Qiang Sun, Thomas Stracensky, Ershuai Liu, Moulay-Tahar Sougrati, Zipeng Zhao, Fan Yang, Sichen Zhong, Hui Xu, Sanjeev Mukerjee, Yu Huang, David A Cullen, Deborah J. Myers, Frederic Jaouen, Qingying Jia

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12918983.v1

Organic Chemistry

Working Paper

Programmed Sequential Additions to Halogenated Mucononitriles

Adam Zahara, Elsa Hinds, Andrew Nguyen, Sidney Wilkerson-Hill

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12919343.v1

Organic Chemistry

Working Paper

Catalyst Controlled Regiodivergent C-H Alkynylation of Thiophenes

Arup Mondal, Manuel van Gemmeren

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12921362.v1

Theoretical and Computational Chemistry

Working Paper

CryptoChem for Encoding and Storing Information Using Chemical Structures

Phyo Phyo Zin, Xinhao Li, Dhoha TRIKI, Denis Fourches

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12921593.v1

Theoretical and Computational Chemistry

Working Paper

Calculation of the Detonation State of HN3 with Quantum Accuracy

Cong Huy Pham, Rebecca Lindsey, Laurence E. Fried, Nir Goldman

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12921734.v1

Materials Chemistry

Working Paper

Fast Response Organic Supramolecular Transistors Utilizing In-situ π-ion Gels

Soh Kushida, Emanuel Smarsly, Irene Wacker, Yohei Yamamoto, Rasmus R. Schröder, Uwe Bunz

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12922136.v1

Theoretical and Computational Chemistry

Working Paper

Material Informatics with PoreBlazer v4.0 and CSD MOF Database

Lev Sarkisov, Rocio Bueno-Perez, Mythili Sutharson, David Fairen-jimenez

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12923558.v1

Biological and Medicinal Chemistry

Working Paper

Virtual Screening of Some Antivirals That Can Be Repurposed As Potential Effective Drugs against SARS-CoV-2

Mohammad Rejaur Rahman, Anik Banik, Ishtiak Malique Chowdhury, Emran Sajib, Sanchita Sarkar

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12923684.v1

Physical Chemistry

Working Paper

Does Liquid-Liquid Phase Separation Drive Peptide Folding?

Dean N. Edun, Meredith R. Flanagan, Arnaldo Serrano

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12924059.v1

Organic Chemistry

Working Paper

The Ugi-Smiles Reaction on Steroids: Discovery of Bioactive N,N-Disubstituted 3- Aminoestrones

Cecilia Attorresi, Bruno Falcone, Evelyn Bonifazi, Gabriel Gola, Andrea Barquero, Javier Alberto Ramirez

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12923858.v1

Organic Chemistry

Working Paper

Chromium–Salen Complex / Nitroxyl Radical Cooperative Catalysis:A New Combination for Aerobic Intramolecular Dearomative Coupling of Phenols

Shota Nagasawa, Shogo Fujiki, Yusuke Sasano, Yoshiharu Iwabuchi

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12924005.v1

Biological and Medicinal Chemistry

Working Paper

Predicted 3D Models of the SARS-CoV-2 Spike Protein Membrane Proximal External Region and Transmembrane Domain

Alexander Izvorski

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12923942.v1

Materials Science

Working Paper

A Nonconjugated Radical Polymer with Stable Red Luminescence in Solid State

Zhaoyu Wang, Xinhui Zou, Yi Xie, Haoke Zhang, lianrui hu, Christopher C. S. Chan, Ruoyao Zhang, Jing Guo, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, ian duncan williams, Zebing Zeng, Kam Sing Wong, c. david sherrill, Ruquan Ye, Ben Zhong Tang

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12924200.v1

Biological and Medicinal Chemistry

Working Paper

Tuneable Thiol-Ene Photo-Crosslinked Chitosan-Based Hydrogels for Biomedical Applications

Sarah michel, Sarah E rogers, Wuge H. Briscoe, M. Carmen Galan

Version undefined posted 07 September 2020

Posted

Sep 07, 2020

10.26434/chemrxiv.12924686.v1

Biological and Medicinal Chemistry

Working Paper

Peptoid Residues Make Diverse, Hyperstable Collagen Triple Helices

Julian Kessler, Grace Kang, Zhao Qin, Helen Kang, Frank Whitby, Thomas Cheatham, Christopher Hill, Yang Li, S. Michael Yu

Version undefined posted 08 September 2020

Posted

Sep 08, 2020

10.26434/chemrxiv.12921995.v1

Theoretical and Computational Chemistry

Working Paper

The Anomalous Effect of Quantum Interference in Organic Spin Filters

Ashima Bajaj, Prabhleen Kaur, Aakanksha Sud, Marco Berritta, Md. Ehesan Ali

Version undefined posted 08 September 2020

Posted

Sep 08, 2020

10.26434/chemrxiv.11902980.v2

Catalysis

Working Paper

Enantiodivergent Non-Linear Effects in Asymmetric Catalysis

Yannick Geiger, thierry achard, aline maisse-françois, Stephane Bellemin-Laponnaz

Version undefined posted 08 September 2020

Posted

Sep 08, 2020

10.26434/chemrxiv.12110643.v2

Analytical Chemistry

Working Paper

Probing Folded Proteins and Intact Protein Complexes by Desorption Electrospray Ionization Mass Spectrometry

Bin Yan, Josephine Bunch

Version undefined posted 08 September 2020

Posted

Sep 08, 2020

10.26434/chemrxiv.12925295.v1

Catalysis

Working Paper

Biocatalytic Conversion of 5-Hydroxymethylfurfural by Galactose Oxidase: Toward Scalable Technology Using Integrated Process and Enzyme Engineering

William Birmingham, Asbjørn Toftgaard Pedersen, Mafalda Dias Gomes, Mathias Bøje Madsen, Michael Breuer, John Woodley, Nicholas J. Turner

Version undefined posted 08 September 2020

Posted

Sep 08, 2020

10.26434/chemrxiv.12925373.v1

Biological and Medicinal Chemistry

Working Paper

A Computational Framework of Host-Based Drug Repositioning for Broad-Spectrum Antivirals against RNA Viruses

Zexu Li, Yingjia Yao, Xiaolong Cheng, Qing Chen, Wenchang Zhao, Shixin Ma, Zihan Li, Hu Zhou, Wei Li, Teng Fei

Version undefined posted 08 September 2020

Posted

Sep 08, 2020

10.26434/chemrxiv.12927260.v1

Theoretical and Computational Chemistry

Working Paper

Mapping Temperature-Dependent Energy-Structure-Property Relationships for Solid Solutions of Inorganic Halide Perovskites

Jack Yang

Version undefined posted 08 September 2020

Posted

Sep 08, 2020

10.26434/chemrxiv.12927359.v1

Materials Science

Working Paper

High Performance Core-Shell Ni/Ni(OH)2 Electrospun Nanofiber Anodes for Decoupled Water Splitting

Avigail Landman, Shabtai Hadash, Gennady E. Shter, Hen Dotan, Avner Rothschild, Gideon Grader

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12925310.v1

Earth, Space, and Environmental Chemistry

Working Paper

Structure and Formation of Soot Particles from Tribofilm Decomposition Under Real Engine Conditions

Thomas Thersleff, Istvan Zoltan Jenei, Serhiy Budnyk, Nicole Dörr, Adam Slabon

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12927533.v1

Biological and Medicinal Chemistry

Working Paper

A DNA Aptamer That Inhibits the Formation of Unliganded Receptor Dimer and Ligand-Independent Signaling in Cancer Cells

Akihiro Eguchi, Ayaka Ueki, Junya Hoshiyama, Keiko Kuwata, Satoru Nagatoishi, Kouhei Tsumoto, Ryosuke Ueki, Shinsuke Sando

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12925175.v1

Analytical Chemistry

Working Paper

Design and Validation of an Online Partial and Total Pressure Measurement System for Li-Ion Cells

Robin Lundström, Erik Berg

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12928670.v1

Biological and Medicinal Chemistry

Working Paper

Antiproliferative, cholinesterase and phosphodiesterase inhibitory activity of the DCM sub-extract of Uvaria alba: In vitro and in silico perspectives

Mark Tristan J. Quimque, Kin Israel R. Notarte, arianne letada, Rey Arturo T. Fernandez, Kirstin Rhys S. Pueblos, Delfin Yñigo H. Pilapil, Jay Carl M. Agbay, Hans-Martin Dahse, Arlette Wenzel-Storjohann, Deniz Tasdemir, Abbas Khan, Dong-Qing We, Allan Patrick G. Macabeo

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12924980.v2

Physical Chemistry

Working Paper

Hydrogen-Bonded Water Clusters Confined in Nanocavity as Bright Color Emitters

Taiqun Yang, Bo Peng, Jiafeng Zhou, Bingqian Shan, Kun Zhang

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12927452.v1

Catalysis

Working Paper

Mechanism of the Highly Effective Peptide Bond Hydrolysis by MOF808 Catalyst Under Biologically Relevant Conditions

Dragan Conic, Kristine Pierloot, Tatjana Parac-Vogt, Jeremy Harvey

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12377648.v2

Inorganic Chemistry

Working Paper

Tuning Nitric Oxide Adsorption in Cobalt–Triazolate Frameworks

Julia Oktawiec, Henry Z. H. Jiang, Ari Turkiewicz, Jeffrey R. Long

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12926807.v1

Energy

Working Paper

A Quantitative Evaluation of Computational Methods to Accelerate the Study of Alloxazine-Derived Electroactive Compounds for Energy Storage

Qi Zhang, Abhishek Khetan, Süleyman Er

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12931226.v1

Organic Chemistry

Working Paper

A Concise Route to MK-4482 (EIDD-2801) from Cytidine: Part 2

Vijayagopal Gopalsamuthiram, Corshai Williams, Jeffrey Noble, Timothy F. Jamison, B. Frank Gupton, David Snead

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12931445.v1

Organic Chemistry

Working Paper

Decarboxylative Amination: Diazirines as Single and Double Electrophilic Nitrogen Transfer Reagents

Preeti P. Chandrachud, Lukasz Wojtas, Justin Lopchuk

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12931484.v1

Organic Chemistry

Working Paper

π-Extended Helical Nanographenes: Synthesis and Photophysical Properties of Naphtho[1,2-a]pyrenes

Paban Sitaula, Ryan Malone, Giovanna Longhi, Sergio Abbate, Eva Gualtieri, Andrea Lucotti, Matteo Tommasini, Roberta Franzini, Claudio Villani, Vincent J. Catalano, Wesley Chalifoux

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12931703.v1

Analytical Chemistry

Working Paper

LCMS Measurement of Steroid Biomarkers Collected from Palmar Sweat.

Jacob Hyde, J. Ray Runyon

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12931769.v1

Materials Science

Working Paper

Stage-1 Cationic C60 Intercalated Graphene Oxide Films

Xianjue Chen, Karin Ching, Aditya Rawal, Douglas Lawes, Mohammad Tajiki, William Donald, Sun Hwa Lee, Rodney Ruoff

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12931880.v1

Physical Chemistry

Working Paper

Degradation of Pharmaceuticals Through Sequential Photon Absorption and Photoionization – the Case of Amiloride Derivatives

Kjell Jorner, Wangchuk Rabten, Tomas Slanina, Nathalie Proos Vedin, Sara Sillén, Jufang Wu Ludvigsson, Henrik Ottosson, Per-Ola Norrby

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12554117.v2

Biological and Medicinal Chemistry

Working Paper

Hydroxo-Bridged Active Site of Flavodiiron NO Reductase Revealed by Spectroscopy and Computations

Filipe Folgosa, Vladimir Pelmenschikov, Matthias Keck, Christian Lorent, Yoshitaka Yoda, James A. Birrell, Martin Kaupp, Miguel Teixeira, Kenji Tamasaku, Christian Limberg, Lars Lauterbach

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12928331.v1

Physical Chemistry

Working Paper

Barrier-Free Reverse-Intersystem Crossing by Strong Light-Matter Coupling

Yi YU, Suman Mallick, Mao Wang, Karl Börjesson

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12932972.v1

Materials Science

Working Paper

Polariton-Assisted Excitation Energy Channeling in Organic Heterojunctions

Mao Wang, Manuel Hertzog, Karl Börjesson

Version undefined posted 09 September 2020

Posted

Sep 09, 2020

10.26434/chemrxiv.12933011.v1

Inorganic Chemistry

Working Paper

Using Purely Sinusoidal Voltammetry for Rapid Parameterization of Surface-Confined Electrochemistry

Henry Lloyd-Laney, Martin Robinson, Alice R. Hewson, Jack Firth, Jie Zhang, Alan Bond, Alison Parkin, David Gavaghan, Nick Yates, Darell Elton

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12919367.v1

Analytical Chemistry

Working Paper

Singlet-contrast magnetic resonance imaging: unlocking hyperpolarization with metabolism

James Eills, Eleonora Cavallari, Raphael Kircher, Ginevra Di Matteo, Carla Carrera, Laurynas Dagys, Malcolm H. Levitt, Konstantin Ivanov, Silvio Aime, Francesca Reineri, Kerstin Münnemann, Dmitry Budker, Gerd Buntkowsky, Stephan Knecht

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12863639.v2

Organic Chemistry

Working Paper

MicroED Elucidation of Diverse Solid-State Packing in a Family of Electron-Deficient Expanded Helicenes

Adrian Samkian, Gavin R. Kiel, Christopher G. Jones, Harrison Bergman, Julia Oktawiec, Hosea Nelson, T. Don Tilley

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12925511.v2

Inorganic Chemistry

Working Paper

Supramolecular Assembly of CeIV-Oxo Sulfate Torus with Transition Metal Countercations

Ian Colliard, May Nyman

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12933773.v1

Inorganic Chemistry

Working Paper

In Crystallo Snapshots of Rh2-Catalyzed C–H Amination

Anuvab Das, Chen-Hao Wang, Gerard Van Trieste, Cheng-Jun Sun, Yu-Sheng Chen, Joseph Reibenspies, David Powers

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12934784.v1

Organic Chemistry

Working Paper

Heterocyclic Group Transfer Reactions with I(III) N-HVI Reagents: Access to N-Alkyl (Heteroaryl)onium Salts via Olefin Aminolactonization

Anthony F. Tierno, Jennifer C. Walters, Andres Vazquez-Lopez, Xiao Xiao, Sarah Wengryniuk

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12934817.v1

Materials Science

Working Paper

Flexible and Responsive Nature of 2D Layered Conductive Metal-Organic Frameworks Determine Their Catalytic Activity in Oxidative Dehydrogenation of Propane

Mohammad R. Momeni, Zeyu Zhang, Farnaz A. Shakib

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12935189.v1

Theoretical and Computational Chemistry

Working Paper

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12935261.v1

Catalysis

Working Paper

In Situ Formation of a Sub-Nanometer Iridium Phosphide Catalyst from Supported Organometallic Species

Boris Sheludko, Evan Wegener, Gokhan Celik, A. Jeremy Kropf, Cristina Castro, Massimiliano Delferro, Alan Goldman, David Kaphan, Fuat E. Celik

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12935585.v1

Analytical Chemistry

Working Paper

A Two-Dimensional Metallacycle Cross-Linked Switchable Polymer for Fast and Highly Efficient Phosphorylated Peptide Enrichment

Li-Jun Chen, jun-long zhu, Fan-Fan Zhu, Xu-Qing Wang, Jin Wen, Hai-Bo Yang, Philip Gale

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.11292119.v2

Theoretical and Computational Chemistry

Working Paper

The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory

Olga S. Bokareva, Omar Baig, Mohamed Al-Marri, Oliver Kühn, Leticia Gonzalez

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12936218.v1

Biological and Medicinal Chemistry

Working Paper

Design and Synthesis of Novel Peptidomimetics for Cancer Immunotherapy

Ceyda Köse, Esra Uysal, Büşra Yazıcı, Zeynep Tuğay, Serap İpek Dingiş Birgül, Hamdullah Yanık, Ece Tavukcuoglu, Sevgi Gulyuz, Atilla Akdemir, Güneş Esendağlı, Özgür Yılmaz, Onur Alptürk

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12936827.v1

Analytical Chemistry

Working Paper

Rapid Profiling of Isomeric Unsaturated Lipids Through Online Photochemical Derivatization of C=C Bonds

Daisy Unsihuay, Pei Su, Yingju Li, Xiaofei Sun, Sudhansu Dey, Julia Laskin, Shihuan Kuang, Jiamin Qiu

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12925214.v1

Materials Science

Working Paper

Reactions of Ruthenium Cyclopentadienyl Praecursor in the Metal Precursor Pulse of Ru Atomic Layer Deposition

Ji Liu, hongliang lu, david wei zhang, Michael Nolan

Version undefined posted 10 September 2020

Posted

Sep 10, 2020

10.26434/chemrxiv.12807167.v1

Analytical Chemistry

Working Paper

Analysis of Multicomponent Exponential Magnetic Resonance Relaxation Data: Automatable Parameterization and Interpretable Display Protocols

Charles Eads

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12890810.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Energy and Exergy Analysis of Coupled Cycles Utilizing New Generation Gas Turbines

Chang Cho

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12894191.v1

Chemical Education

Working Paper

Chemical Anthropomorphism: Acting Out General Chemistry Concepts in Social Media Videos Facilitates Student-Centered Learning and Public Engagement

Matthew Hight, Nhien Nguyen, Timothy Su

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12899774.v1

Inorganic Chemistry

Working Paper

Specific Impulse and Absolute Chemical Hardness

George Santos Marinho, Robson de Farias

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12921455.v1

Theoretical and Computational Chemistry

Working Paper

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

Marco Caricato

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12925802.v1

Physical Chemistry

Working Paper

A Chemical-Physical View of the Interpretation of Wavefunction

Kourosh Ebrahimi

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12931406.v1

Theoretical and Computational Chemistry

Working Paper

Euclidean Symmetry and Equivariance in Machine Learning

Tess Smidt

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12935198.v1

Physical Chemistry

Working Paper

Predicting Elemental Boiling Points from First Principles

Jan-Michael Mewes, Odile Smits

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12301934.v4

Theoretical and Computational Chemistry

Working Paper

Microscopic Factors Modulating the Interactions Between the SARS-CoV-2 Main Protease and α−Ketoamide Inhibitors

Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, Michel Masella

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12924974.v2

Nanoscience

Working Paper

nm-Resolution Functional Pattern Transfer to an Amorphous Elastomeric Material

Tyson C Davis, Jeremiah O. Bechtold, Anni Shi, Erin N. Lang, Anamika Singh, Shelley Claridge

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12937304.v1

Materials Chemistry

Working Paper

Catalytic Fe-Oxo Clusters Stabilized on the MOF-808 Metal Organicframework for the Degradation of Water Pollutants

Celia Castillo-Blas, Ignacio Romero-Muñiz, Andreas Mavrandonakis, Laura Simonelli, Ana Eva Platero Prats

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12937691.v1

Physical Chemistry

Working Paper

Molecular Diffusion in a Flexible Mesoporous Metal-Organic Framework over the Course of Structural Contraction

Francesco Walenszus, Volodymyr Bon, Jack D. Evans, Stefan Kaskel, Muslim Dvoyashkin

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12937820.v1

Energy

Working Paper

In Situ Electron Paramagnetic Resonance Correlated Spectroscopy and Imaging: A Tool for Lithium-Ion Batteries to Investigate Metallic Lithium Sub-Micrometric Structures Created by Plating and Stripping

Charles-Emmanuel Dutoit, Mingxue Tang, Didier Gourier, Jean-Marie Tarascon, Hervé Vezin, Elodie Salager

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12939776.v1

Theoretical and Computational Chemistry

Working Paper

Predicting Carbonyl Excitation Energies Efficiently Using EOM-CC Trends

Keiran Rowell, Scott Kable, Meredith J. T. Jordan

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12917369.v2

Theoretical and Computational Chemistry

Working Paper

On the Higher-Order Static Polarizabilities and Dispersion Coefficients of the Fullerenes: An Ab Initio Study

Ka Un Lao, Yan Yang, Robert DiStasio

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12940652.v1

Earth, Space, and Environmental Chemistry

Working Paper

Structural Causes of Singlet/triplet Preferences of Norrish Type II Reactions in Carbonyls

Keiran Rowell, Scott Kable, Meredith J. T. Jordan

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12941702.v1

Biological and Medicinal Chemistry

Working Paper

Mechanism of Inhibition of SARS-CoV-2 Mpro by N3 Peptidyl Michael Acceptor Explained by QM/MM Simulations and Design of New Derivatives with Tunable Chemical Reactivity

Kemel Arafet, Natalia Serrano-Aparicio, Alessio Lodola, Adrian Mulholland, Florenci V. González, Katarzyna Swiderek, Vicent Moliner

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12941819.v1

Theoretical and Computational Chemistry

Working Paper

Hadoop Spark Based Hydrogen Bond Analysis Tool (H-BAT) for Molecular Dynamics Simulation Trajectory Data

Sandeep Surendra Malviya, Ramakrishnan Edyapatti Periyasamy, Vinod Jani, Mallikarjunachari Uppuladinne V N, Ankita Sonawane, Shruti Koulgi, Uddhavesh Sonavane, Rajendra Joshi

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12942305.v1

Theoretical and Computational Chemistry

Working Paper

Interaction Analyses on SARS-CoV-2 Spike Protein Based on Large-Scale Correlated Fragment Molecular Orbital Calculations

Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka

Version undefined posted 11 September 2020

Posted

Sep 11, 2020

10.26434/chemrxiv.12941606.v1

Theoretical and Computational Chemistry

Working Paper

Carbon Species Solvated in Molten Carbonate Electrolyser Cell from First-Principles Simulations

Antoine Carof, François-Xavier Coudert, Dario Corradini, Dominika Lesnicki, elsa desamele, Rodolphe Vuilleumier

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12271841.v2

Physical Chemistry

Working Paper

On the Polymorph-Selective Role of Hydrogen Bonding and π - π Stacking in Para-Aminobenzoic Acid Solutions

Raitis Bobrovs, Laura Drunka, Andrievis Auseklis Auzins, Kristaps Jaudzems, Matteo Salvalaglio

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12943106.v1

Materials Science

Working Paper

Tricyclic 2-Aminopyridinium Derivatives with Aggregation-Induced Emission for Concomitant Bacterial Discrimination and Inhibition

Bingnan Wang, Haozhong Wu, Rong Hu, Xiaolin Liu, zhiyang liu, Zhiming Wang, Anjun Qin, Ben Zhong Tang

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12948494.v1

Physical Chemistry

Working Paper

Time-Resolved Study of Light-Induced Ground State Proton Transfer from Acid Medium to 4-Nitrophenolate

Leandro Scorsin, Leticia Martins, Haidi Fiedler, Faruk Nome, RENE NOME

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12949274.v1

Biological and Medicinal Chemistry

Working Paper

Monte-Carlo Method Based QSAR Model to Discover Phytochemical Urease Inhibitors Using SMILES and GRAPH Descriptors

Kumar Sambhav Chopdar, Ganesh Chandra Dash, Pranab Kishor Mohapatra, Binata Nayak, Mukesh Kumar Raval

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12948587.v1

Biological and Medicinal Chemistry

Working Paper

A Promising Strategy Against SARS-CoV-2 Infected Patients: Antisense Therapy

Hasan Cubuk

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12948746.v1

Physical Chemistry

Working Paper

Femtosecond Laser Induced Luminescence in Hierarchically Structured Nd3+,Yb3+,Er3+ Co-Doped Upconversion Nanoparticles: Light-Matter Interaction Mechanisms from Experiments and Simulations

Guilherme Oliveira, Flávia Ferreira, Guilherme Ferbonink, Marcos Belançon, Fernando Sigoli, RENE NOME

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12949310.v1

Materials Science

Working Paper

Stability of Zeolitic-imidazolate Frameworks in Humid Environments: Disentangling the Roles of Confined vs. Surface Water

Mohammad R. Momeni, Farnaz A. Shakib

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12949430.v1

Organic Chemistry

Working Paper

Understanding the Solid-State Assembly of Pharmaceutically-Relevant N,N-Dimethyl-O-Thiocarbamates in the Absence of Labile Hydrogen Bonds

Davin Tan, Zi xuan Ng, Rakesh Ganguly, yongxin Li, Han Sen Soo, Felipe Garcia

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12949697.v1

Biological and Medicinal Chemistry

Working Paper

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, Heather Kulik

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12950099.v1

Nanoscience

Working Paper

Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds

Manuel Dominguez, Michael Howard, Josef Maier, Stephanie Valenzuela, Zachary Sherman, Lauren Reimnitz, Jiho Kang, Shin Hum Cho, Stephen Gibbs, Arjun Menta, Deborah Zhuang, Aevi van der Stok, Sarah Kline, Eric Anslyn, Thomas Truskett, Delia Milliron

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12943508.v1

Theoretical and Computational Chemistry

Working Paper

Polypharmacology of Some Medicinal Plant Metabolites Against SARS-CoV-2 and Host Targets: Molecular Dynamics Evaluation of NSP9 RNA Binding Protein

Suritra Bandyopadhyay, Omobolanle Abimbola Abiodun, Blessing Chinweotito Ogboo, Adeola Tawakalitu Kola-Mustapha, Emmanuel Ifeanyi Attah, Lawrence Edemhanria, Ankita Kumari, Ravindran Jaganathan, Niyi Samuel Adelakun

Version undefined posted 14 September 2020

Posted

Sep 14, 2020

10.26434/chemrxiv.12945833.v1

Catalysis

Working Paper

Size-Controlled Preparation of Gold Nanoparticles Deposited on Surface-Fibrillated Cellulose obtained by Citric Acid-Modification

Chutimasakul Threeraphat, Yuta Uetake, Jonggol Tantirungrotechai, Taka-Aki Asoh, Hiroshi Uyama, Hidehiro Sakurai

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12950390.v1

Earth, Space, and Environmental Chemistry

Working Paper

The Under-Explored Possibilities of Ground State Carbonyl Photochemistry

Keiran Rowell, Scott Kable, Meredith J. T. Jordan

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12950822.v1

Materials Chemistry

Working Paper

Efficient Emission in Halide Layered Double Perovskites: The Role of Sb3+ Substitution in Cs4Cd1–xMnxBi2Cl12 Phosphors

Brenda Vargas, Eduardo Coutiño-Gonzalez, Oscar Ovalle-Encinia, Citlali Sánchez-Aké, Diego Solis-Ibarra

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12950804.v1

Biological and Medicinal Chemistry

Working Paper

Site-Specific Modification and Segmental Isotope Labelling of HMGN1 Reveals Long-Range Conformational Perturbations Caused by Posttranslational Modifications

Gerhard Niederacher, Debra Urwin, David J. Tremethick, K. Johan Rosengren, Christian F. W. Becker, Anne Conibear

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12950942.v1

Catalysis

Working Paper

Copper (II) Phthalocyanine Effects On Solid Propellant Combustion

George Santos Marinho, Robson de Farias

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12951083.v1

Biological and Medicinal Chemistry

Working Paper

The Potential of JAK/STAT Pathway Inhibition as a New Treatment Strategy to Control Cytokine Release Syndrome in COVID-19

Mohammad Seyedhamzeh, Hazha Omar Othman, Ali aghajani Sharivar, Fatemeh Aliabadi, Mehdi Shafiee Ardestani, Hamidreza Pazoki-Toroudi

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12951089.v1

Organic Chemistry

Working Paper

Ultra-high Yield On-surface Synthesis and Assembly of Circumcoronene into Chiral Electronic Kagome-honeycomb Lattice

Mykola Telychko, Guangwu Li, Pingo Mutombo, Diego Soler-Polo, Xinnan Peng, Jie Su, Shaotang Song, Ming Joo Koh, Mark Edmonds, Pavel Jelinek, Jishan Wu, Jiong Lu

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12951191.v1

Theoretical and Computational Chemistry

Working Paper

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12951407.v1

Organic Chemistry

Working Paper

The Insignificance of Long-Distance Interactions for Molecular Frequencies. Analyses of Sparse Forceconstant Matrices

Gustav Bojesen

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12951533.v1

Materials Science

Working Paper

A Versatile Protocol for Functionalization of Covalent Organic Frameworks via Suzuki-Miyaura Cross-Coupling

Qiaobo Liao, Can Ke, Xin Huang, Dongni Wang, Qingwen Han, Yifan Zhang, Yiying Zhang, Kai Xi

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12948638.v1

Energy

Working Paper

Pouch-Cell Architecture Downscaled to Coin Cells for Electrochemical Characterization of Bilateral Electrodes

Dan Schneier, Nimrod Harpak, Fernando Patolsky, Diana Golodnitsky, Emanuel Peled

Version undefined posted 15 September 2020

Posted

Sep 15, 2020

10.26434/chemrxiv.12951062.v1

Inorganic Chemistry

Working Paper

Site-selective Protonation of the One-electron Reduced Cofactor in [FeFe]-Hydrogenase

Konstantin Laun, Iuliia Baranova, Jifu Duan, Leonie Kertess, Florian Wittkamp, Ulf-Peter Apfel, Thomas Happe, Moritz Senger, Sven T. Stripp

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.9970571.v3

Physical Chemistry

Working Paper

Organic Photostimulated Luminescence

Manabu Sakurai, Ryota Kabe, Masaaki Fuki, Zesen Lin, Kazuya Jinnai, Yasuhiro Kobori, Chihaya Adachi, Takashi Tachikawa

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12956456.v1

Organic Chemistry

Working Paper

Porous Shape-Persistent Rylene Imine Cages with Tunable Optoelectronic Properties and Delayed Fluorescence

Hsin-Hua Huang, Kyung Seob Song, Alessandro Prescimone, Rajesh Mannancherry, Ali Coskun, Tomas Solomek

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12957314.v1

Biological and Medicinal Chemistry

Working Paper

Development of a New and Improved Guanidine-based Rac1 Inhibitor with in Vivo Activity against Non-Small Cell Lung Cancer

Matias S Ciarlantini, Andrea Barquero, diana wetzler, Juan Bayo, Martín M. Dodes Traian, Hernan A. Bucci, Esteban J. Fiore, Lucía Gandolfi-Donadío, Lucas Defelipe, Adrián Turjanski, javier a ramirez, Guillermo Mazzolini, Maria Julieta Comin

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12950309.v1

Organic Chemistry

Working Paper

The Di-Tert-Butyl Oxymethylphosphonate Route to the Antiviral Drug Tenofovir

Jule-Phillip Dietz, Dorota Ferenc, Timothy F. Jamison, B. Frank Gupton, Till Opatz

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12957935.v1

Catalysis

Working Paper

A New Approach to Probe the Degradation of Fuel Catalysts Under Realistic Conditions: Combining Tests in a Gas Diffusion Electrode Setup with Small Angle X-Ray Scattering

Johanna Schröder, Jonathan Quinson, Jette K. Mathiesen, Jacob J. K. Kirkensgaard, Shima Alinejad, Vladislav A. Mints, Kirsten M. Ø. Jensen, Matthias Arenz

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12263804.v2

Inorganic Chemistry

Working Paper

Exploring The Anion Chemical Space: A Model of Electroelastic Material Ln2OF2-xClxH2 (Ln=Y,La,Gd) with High Mechanical Sensitivity and Remarkable Energy Harvesting

Evgenii Strugovshchikov, Aleksandr Pishtshev

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12959846.v1

Materials Science

Working Paper

Polyvinylidene Difluoride: A Universal Binder for Preparation of Solid Phase Microextraction Devices

Varoon Singh, Chiranjit Ghosh, Avneet Kaur, Janusz Pawliszyn

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12959885.v1

Theoretical and Computational Chemistry

Working Paper

Quantum Mechanics / Extremely Localized Molecular Orbital Embedding Strategy for Excited-States. 2. Coupling to the Equation-of-Motion Coupled Cluster Method

Giovanni Macetti, Alessandro Genoni

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12959945.v1

Theoretical and Computational Chemistry

Working Paper

Quantum Mechanics / Extremely Localized Molecular Orbital Embedding Strategy for Excited-States. 1. Coupling to Time-Dependent Density Functional Theory

Giovanni Macetti, Alessandro Genoni

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12959927.v1

Biological and Medicinal Chemistry

Working Paper

Nanohoop Rotaxane Design to Enhance Selectivity of Reaction Based Probes: A Proof of Principle Study

Claire Otteson, Carolyn Levinn, Jeff Van Raden, Michael Pluth, Ramesh Jasti

Version undefined posted 16 September 2020

Posted

Sep 16, 2020

10.26434/chemrxiv.12960167.v1

Materials Chemistry

Working Paper

Triplet-Triplet Annihilation Upconversion with Reversible Emission-Tunability Induced by Chemical-Stimuli: a Remote Modulator for Photocontrol Isomerization

Yaxiong Wei, Xialei Lv, Haitao Xian, Xiaosong Cao, Chuluo Yang, Fan Ni

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12956459.v1

Physical Chemistry

Working Paper

Can Oppositely Charged Polyelectrolyte Stars Form a Gel? A Simulational Study

Andrea Tagliabue, Jonas Landsgesell, Massimo Mella, Christian Holm

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12923738.v1

Catalysis

Working Paper

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Anand Mohan Verma, Karoliina Honkala, Marko Melander

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12958226.v1

Physical Chemistry

Working Paper

Ion-specific Adsorption on Bare Gold (Au) Nanoparticles in aqueous Solution: Double-Layer Structure and Surface Potentials

Zhujie Li, Victor G. Ruiz, Matej Kanduč, Joachim Dzubiella

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12958412.v2

Analytical Chemistry

Working Paper

Thermodynamic Discrimination Between Energy Sources for Chemical Reactions

Zachary Schiffer, Aditya Limaye, Karthish Manthiram

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12960197.v1

Analytical Chemistry

Working Paper

A Modular Toolkit to Fabricate Microfluidic Devices for 3D Cell Culture and Near Real-time Measurements

Giraso Kabandana, Adam Michael Ratajczak, Chengpeng Chen

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12964604.v1

Inorganic Chemistry

Working Paper

A Bridging Carbonyl of Unlikely Geometry: On the True Nature of the Technetium Complex [Tc2(μ-CO)2(CO)6(NC5H5)2]

Miguel Ruiz, Daniel García-Vivó

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12964574.v1

Catalysis

Working Paper

Pd Supported Catalysts with Intrinsic Surface Electropositive Sites for Improved Selective Hydrogenation of Cinnamaldehyde

Surya Kumar Vatti, Kandasamy Konda R Krishnamurthy, Balasubramanian Viswanathan

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12964598.v1

Theoretical and Computational Chemistry

Working Paper

Molecular dynamics approach for capturing calixarenes--proteins interactions: the case of cytochrome c

Alessio Bartocci, florence szczepaniak, Tao Jiang, Natacha Gillet, Elise Dumont

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.11903112.v2

Inorganic Chemistry

Working Paper

From Zero- to Three-Dimensional Heterobimetallic Coordination Polymers with the [Pt{SSC-N(CH2COO)2}2]4– Metalloligand

Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12966737.v1

Organic Chemistry

Working Paper

Stereoselective Access to Azetidine-Based α-Aminoacids and Applications to Small Peptides Synthesis

Felix Reiners, Emanuel Joseph, Benedikt Nißl, Dorian Didier

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12966803.v1

Materials Science

Working Paper

Band Positioning in Boron Nitride and Metal-Free Photocatalysts via Photoelectron- and UV-Vis Diffuse Reflectance Spectroscopy

Ravi Shankar, Anna Hankin, Gwilherm Kerherve, Camille Petit

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12966890.v1

Analytical Chemistry

Working Paper

New Light on Old Fingermarks: The Detection of Historic Latent Fingermarks on Old Paper Documents Using 1,2-Indanedione/zinc

Jemmy T. Bouzin, Jason Merendino, Stephen M. Bleay, Georgina Sauzier, Simon W. Lewis

Version undefined posted 17 September 2020

Posted

Sep 17, 2020

10.26434/chemrxiv.12967109.v1

Physical Chemistry

Working Paper

In silico Antibody Mutagenesis for Optimizing its Binding to the Spike Protein of SARS-CoV-2

Binquan Luan, Tien Huynh

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12967832.v1

Organic Chemistry

Working Paper

On the N-Arylation of Acetamide Using 2-, 3- and 1’-Substituted Iodoferrocenes

Lingaswamy Kadari, William Erb, Yury S. Halauko, Oleg A. Ivashkevich, Vadim E. Matulis, Dmitry Lyakhov, Thierry Roisnel, Palakodety Radha Krishna, Florence Mongin

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12968147.v1

Theoretical and Computational Chemistry

Working Paper

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Matthew Kroonblawd, Nir Goldman, Amitesh Maiti, James Lewicki

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12971831.v1

Materials Science

Working Paper

Area-Selective Deposition of Ruthenium by Area-Dependent Surface Diffusion

Fabio Grillo, Job Soethoudt, Esteban A. Marques, Lilian de Martin, Kaat Van Dongen, J. Ruud van Ommen, Annelies Delabie

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12518357.v3

Nanoscience

Working Paper

Photoswitching, Umpolung and Reversible Self-Assembly of Gold Nanoparticles Covered With Thiolated Donor-Acceptor Stenhouse Adducts

grzegorz sobczak, Iwona Misztalewska-Turkowicz, Volodymyr Sashuk

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12973217.v1

Biological and Medicinal Chemistry

Working Paper

Macrocyclic Peptides as Allosteric Inhibitors of Nicotinamide N-Methyltransferase (NNMT)

Matthijs J. van Haren, Yurui Zhang, Ned Buijs, Vito Thijssen, Davide Sartini, Monica Emanuelli, Seino Jongkees, Nathaniel Martin

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12973130.v1

Catalysis

Working Paper

Fast Oxygen Ion Migration in Cu–In–oxide Bulk and Its Utilization for Effective CO2 Conversion at Lower Temperature

Takuma Higo, Jun-Ichiro Makiura, Yutaro Kurosawa, Kota Murakami, Shuhei Ogo, Hideaki Tsuneki, Yasushi Hashimoto, Yasushi Sato, Yasushi Sekine

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12973844.v1

Analytical Chemistry

Working Paper

Plausibly Deniable Chemical Encryption: Hiding a Molecule in a Haystack

Wojciech Nogaś

Version undefined posted 18 September 2020

Posted

Sep 18, 2020

10.26434/chemrxiv.12901766.v1

Energy

Working Paper

Molecular Solar Thermal Power Generation

Zhihang Wang, Zhiyu Hu, Erzhen Mu, Zhao-Yang Zhang, Martyn Jevric, Yang Liu, Jessica Orrego-Hernández, Zhenhua Wu, Xuecheng Fu, Fengdan Wang, Tao LI, Kasper Moth-Poulsen

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12973361.v1

Materials Chemistry

Working Paper

Shape-Selective Synthesis of Pentacene Macrocycles and the Effect of Geometry on Singlet Fission

Harrison Bergman, Gavin Kiel, Ryan J. Witzke, David P. Nenon, Adam M. Schwartzberg, Yi Liu, T. Don Tilley

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12971624.v2

Materials Science

Working Paper

The Importance of Solid-state Molecular Motion to Room Temperature Phosphorescence

Yujie Tu, Junkai Liu, Xuepeng Zhang, Tsz Shing Cheung, Xuewen He, Jing Guo, Jacky W. Y. Lam, Sijie Chen, Ben Zhong Tang

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12629903.v3

Theoretical and Computational Chemistry

Working Paper

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

Mark Mackey, Timothy J. Cheeseright, Paolo Tosco

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12974714.v1

Physical Chemistry

Working Paper

Relaxometry Models Compared with Bayesian Technique: Ganglioside Micelle Example

Pär Håkansson

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12975014.v1

Theoretical and Computational Chemistry

Working Paper

Theoretical Insights into the Effect of Halogenated Substituent on the Electronic Structure and Spectroscopic Properties of the Favipiravir Tautomeric Forms and Its Implications on the Treatment of COVID-19

Letícia Assis, Alexandre A. de Castro, João Paulo A. de Jesus, Teodorico Ramalho, Felipe La Porta

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12977597.v1

Organometallic Chemistry

Working Paper

Force-Modulated Reductive Elimination from Platinum(II) Diaryl Complexes

Yichen Yu, Liqi Wang, Chenxu Wang, Yancong Tian, Roman Boulatov, Ross Widenhoefer, Stephen Craig

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12977678.v1

Theoretical and Computational Chemistry

Working Paper

CAP-EOM-CCSD Method with Smooth Voronoi CAP for Metastable Electronic States in Molecular Clusters

James Gayvert, Ksenia Bravaya

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12977894.v1

Theoretical and Computational Chemistry

Working Paper

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

Derek Metcalf, Andy Jiang, Steven Spronk, Daniel Cheney, c. david sherrill

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12980150.v1

Chemical Engineering and Industrial Chemistry

Working Paper

A Transferable Psychological Evaluation of Virtual Reality Applied to Safety Training in Chemical Manufacturing

Mathieu Poyade, Claire Eaglesham, Jordan Trench, Marc Reid

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12943169.v2

Organic Chemistry

Working Paper

The First Glycosides with Pyrazolo[3,4-C]isoquinoline Aglycone Moiety. Synthesis and NMR Structure Investigation

Natalia Bogdan, SERGE BOGZA, Dalila Bousta, Tatiana Chupakhina, Andriy Grafov, Olena Holembiovska, Andrii Khairulin, Vladimir Kyryanov, Sergej Sujkov

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12936881.v1

Biological and Medicinal Chemistry

Working Paper

Simeprevir and Eltrombopag as Potential Inhibitors of SARS-CoV2 Proteases: A Molecular Docking and Virtual Screening Approach to Combat COVID-19

Ananta Swargiary, AKALESH Verma, Manita Daimari, Mritunjoy Kumar Roy

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12980306.v1

Theoretical and Computational Chemistry

Working Paper

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan W. Essex

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12967655.v2

Inorganic Chemistry

Working Paper

Fully Solvated, Monomeric Re(II) Complexes: Insights into the Chemistry of [Re(NCCH3)6]2+

Robin Bolliger, Giuseppe Meola, Henrik Braband, Olivier Blacque, lukas siebenmann, Qaisar Nadeem, Roger Alberto

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12981401.v1

Organic Chemistry

Working Paper

Visible-Light Triggered Templated Ligation on Surface Using Furan-Modified PNAs

Alex Manicardi, Enrico Cadoni, Annemieke Madder

Version undefined posted 21 September 2020

Posted

Sep 21, 2020

10.26434/chemrxiv.12974246.v1

Organic Chemistry

Working Paper

Selective Chemical Functionalization at N6 mdA Residues in DNA

Manuel Nappi, Alexander Hofer, Shankar Balasubramanian, Matthew Gaunt

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12981725.v1

Inorganic Chemistry

Working Paper

Immobilising Giant Unilamellar Vesicles with Zirconium Metal-Organic Framework Anchors

Christopher Jennings, Jeremy S. Rossman, Ross Marshall, Ross Forgan, Barry Blight

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12982001.v1

Inorganic Chemistry

Working Paper

Fluorescent Lewis Adducts: A Refined Guide for Lewis Acidity

Jordan N. Bentley, Seja A. Elgadi, Joshua R. Gaffen, Paul Demay-Drouhard, Thomas Baumgartner, Christopher B. Caputo

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.10292957.v2

Materials Chemistry

Working Paper

A Three-Dimensional Tetraphenylethylene-Based Fluorescence Covalent Organic Framework for Molecular Recognition

Junxia Ren, Yaozu Liu, Xin Zhu, Yangyang Pan, Yujie Wang, Hui Li, Yue Tian, Qinghai Zhou, Taifeng Liu, Shilun Qiu, Qianrong Fang, Shengxiong Xiao

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12982019.v1

Organometallic Chemistry

Working Paper

Insight into the Scope and Mechanism for Transmetallation of Hydrocarbyl Ligands on Complexes Relevant to C-H Activation

Natalie Chan, Joseph J. Gair, Michael Roy, Yehao Qiu, Duo-Sheng Wang, Landon J. Durak, Liwei Chen, Alexander S. Filatov, Jared C. Lewis

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12982217.v1

Catalysis

Working Paper

Flavin-Dependent Halogenases Catalyze Enantioselective Olefin Halocyclization

Dibyendu Mondal, Brian F. Fisher, Yuhua Jiang, Jared C. Lewis

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12982433.v1

Theoretical and Computational Chemistry

Working Paper

Predicting Chemical Reaction Outcomes: A Grammar Ontology-based Transformer Framework

Vipul Mann, Venkat Venkatasubramanian

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12985892.v1

Catalysis

Working Paper

Amine-linked Covalent Organic Frameworks as a Powerful Platform for Post-Synthetic Modification: Structure Interconversion and Combined Linkage- and Pore-Wall-Modification

Lars Grunenberg, Gökcen Savasci, Maxwell Terban, Viola Duppel, Igor Moudrakovski, Martin Etter, Robert E. Dinnebier, Christian Ochsenfeld, Bettina Lotsch

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12985907.v1

Materials Science

Working Paper

Emergence of Cooperative Rotor Dynamics in Metal–organic Frameworks via Tuned Steric Interactions

Adrian Gonzalez-Nelson, Srinidhi Mula, Mantas Simenas, Sergejus Balčiūnas, Adam R. Altenhof, Cameron S. Vojvodin, Jūras Banys, Robert W. Schurko, François-Xavier Coudert, Monique van der Veen

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12974699.v2

Physical Chemistry

Working Paper

The Complex Structure of Molten NaCl-CrCl3 Salt: Cr-Cl Octahedra Network and Intermediate-Range Order

Qing-Jie Li, David Sprouster, Guiqiu Zheng, Jӧrg Neuefeind, Alex Braatz, Daniel Olds, Stephen Lam, Ju Li, Boris Khaykovich, Joanna McFarlane

Version undefined posted 22 September 2020

Posted

Sep 22, 2020

10.26434/chemrxiv.12971966.v1

Materials Science

Working Paper

A Physical Data Fusion Approach to Optimize Compositional Stability of Halide Perovskites

Shijing Sun, Armi Tiihonen, Felipe Oviedo, Zhe Liu, Janak Thapa, Noor Titan Putri Hartono, Anuj Goyal, Clio Batali, Alex Encinas, Jason Yoo, Ruipeng Li, Zekun Ren, Moungi Bawendi, Vladan Stevanovic, John Fisher, Tonio Buonassisi

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12601997.v2

Organic Chemistry

Working Paper

Competition Between Cyclization and Unusual Norrish Type I and Type II Nitro-Acyl Migration Pathways in the Photouncaging of 1-Acyl-7-nitroindoline Revealed by Computations

Pierpaolo Morgante, Charitha Guruge, Yannick P. Ouedraogo, Nasri Nesnas, Roberto Peverati

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.11991651.v3

Theoretical and Computational Chemistry

Working Paper

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Mingjian Wen, Samuel Blau, Evan Spotte-Smith, Shyam Dwaraknath, Kristin Persson

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12980774.v2

Theoretical and Computational Chemistry

Working Paper

An Efficient and Accurate Model for Water with an Improved Non-Bonded Potential

Mohamad Mohebifar, Christopher Rowley

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12331019.v2

Physical Chemistry

Working Paper

On-surface Synthesis of [7]triangulene Quantum Ring via Antidot Engineering

Jie Su, Wei Fan, Pingo Mutombo, Xinnan Peng, Shaotang Song, Mykola Telychko, Pavel Jelinek, Jishan Wu, Jiong Lu

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12988478.v1

Analytical Chemistry

Working Paper

The Steadfast Au@Pt Soldier: Peroxide-Tolerant Nanozyme for Signal Enhancement in Lateral Flow Immunoassay of Peroxidase-Containing Samples

Vasily Panferov, Irina V. Safenkova, Anatoly V. Zherdev, Boris B. Dzantiev

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12988526.v1

Organic Chemistry

Working Paper

Metal Free Amino-Oxidation of Electron Rich Alkenes Mediated by an Oxoammonium Salt

Alexandra Millimaci, Rowan Meador, Sara Dampf, John D. Chisholm

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12988682.v1

Polymer Science

Working Paper

PhotoATRP Induced Self-Assembly (PhotoATR-PISA) Enables Simplified Synthesis of Responsive Polymer Nanoparticles in One-Pot

Ali Shahrokhinia, Randall Scanga, Priyanka Biswas, James Reuther

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12988559.v1

Physical Chemistry

Working Paper

In Situ Monitoring of Mechanochemical Covalent Organic Framework Formation Reveals Templating Effect of Liquid Additive

Sebastian Emmerling, Luzia S. Germann, Patrick Julien, Igor Moudrakovski, Martin Etter, Tomislav Friscic, Robert E. Dinnebier, Bettina Lotsch

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12988829.v1

Inorganic Chemistry

Working Paper

Ultrathin Single-crystalline MgO (111) Nanosheets

Pengxin Liu, Paula M. Abdala, Guillaume Goubert, Marc Willinger, Christophe Copéret

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12988883.v1

Inorganic Chemistry

Working Paper

Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis

David Cagan, Gautam Stroscio, Alexander Cusumano, Ryan Hadt

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12990830.v1

Nanoscience

Working Paper

Mechanistic Understanding of Surface Migration Dynamics with DNA Walkers

yancheng Du, Jing Pan, Hengming Qiu, Chengde Mao, Jong Hyun Choi

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12991601.v1

Catalysis

Working Paper

Preparation of Functionalized Superparamagnetic Fe3O4@Dopamine@Metal Ions (Cu+,Ru2+) Nanocomposites and its Catalytic Applications

Renuka Singh, Shukla Majhi, Keshav Sharma, Mohd. Ali, Chandra Shekhar Pati Tripathi, Debanjan Guin

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12993401.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Saturation Profile Based Conformality Analysis for Atomic Layer Deposition: Aluminum Oxide in Lateral High-Aspect-Ratio Channels

Jihong Yim, Oili Ylivaara, Markku Ylilammi, Virpi Korpelainen, Eero Haimi, Emma Verkama, Mikko Utriainen, Riikka Puurunen

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12366623.v4

Biological and Medicinal Chemistry

Working Paper

The Peculiar Case of the Hyperthermostable Pyrimidine Nucleoside Phosphorylase from Thermus Thermophilus

Felix Kaspar, Peter Neubauer, Anke Kurreck

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12993416.v1

Biological and Medicinal Chemistry

Working Paper

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

Pedro Ballester

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12967160.v1

Biological and Medicinal Chemistry

Working Paper

Chemical Tools for Study of Phosphohistidine: Generation of Selective τ-Phosphohistidine and π-Phosphohistidine Antibodies

Mehul Makwana, Cleide Dos Santos Souza, Barry T. Pickup, Mark J. Thompson, Santosh Kumar Lomada, Yushi Feng, Thomas Wieland, Richard F. W. Jackson, Richmond MUIMO

Version undefined posted 23 September 2020

Posted

Sep 23, 2020

10.26434/chemrxiv.12993371.v1

Energy

Working Paper

Symmetric, Robust, and High-voltage Organic Redox Flow Battery Model Based on a Helical Carbenium Ion Electrolyte

Jules Moutet, Jose M Veleta, thomas Gianetti

Version undefined posted 24 September 2020

Posted

Sep 24, 2020

10.26434/chemrxiv.12780725.v2

Catalysis

Working Paper

Host-Guest Interactions on Electrode Surfaces for Immobilization of Molecular Catalysts

Laurent Sévery, Jacek Szczerbiński, Mert Taskin, Isik Tuncay, Fernanda Brandalise Nunes, Chiara Cignarella, Gabriele Tocci, Olivier Blacque, Juerg Osterwalder, Renato Zenobi, Marcella Iannuzzi, David Tilley

Version undefined posted 24 September 2020

Posted

Sep 24, 2020

10.26434/chemrxiv.12115026.v2

Chemical Education

Working Paper

Developing and Implementing a Specifications Grading System in an Organic Chemistry Laboratory Course

William J. Howitz, Kate J. McKnelly, Renee Link

Version undefined posted 24 September 2020

Posted

Sep 24, 2020

10.26434/chemrxiv.12276701.v3

Materials Science

Working Paper

A 3D-Printed, Modular, and Parallelized Microfluidic System with Customizable ECM Integration to Investigate the Roles of Basement Membrane Topography on Endothelial Cells

Curtis G. Jones, Tianjiao Huang, Jay H. Chung, Chengpeng Chen

Version undefined posted 24 September 2020

Posted

Sep 24, 2020

10.26434/chemrxiv.12995846.v1

Analytical Chemistry

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Native Ubiquitin Structural Changes Resulting from Complexation with β-methylamino-L-alanine (BMAA)

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Version undefined posted 24 September 2020

Posted

Sep 24, 2020

10.26434/chemrxiv.12996335.v1

Catalysis

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Efficacy Analysis of Compartmentalization for Ambient CH4 Activation Mediated by RhII Metalloradical in Nanowire Array Electrode

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Version undefined posted 24 September 2020

Posted

Sep 24, 2020

10.26434/chemrxiv.12996542.v1

Physical Chemistry

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Engineering Entangled Photon Pairs with Metal-Organic Frameworks

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Version undefined posted 24 September 2020

Posted

Sep 24, 2020

10.26434/chemrxiv.12997007.v1

Analytical Chemistry

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A Fused Thiophene-S,S-Dioxide-Based Super-Photostable Fluorescent Marker for Lipid Droplets

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Version undefined posted 24 September 2020

Posted

Sep 24, 2020

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Catalysis

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Circumventing Scaling Relations in Oxygen Electrochemistry using Metal-Organic Frameworks

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Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.12997574.v1

Materials Science

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Experimental Evidence for a General Model of Modulated MOF Nanoparticle Growth

Checkers R. Marshall, Sara Staudhammer, Carl Brozek

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.12401708.v2

Organic Chemistry

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In Vitro and In Vivo Sequestration of Phencyclidine by Me4Cucurbit[8]uril

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Version undefined posted 25 September 2020

Posted

Sep 25, 2020

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Physical Chemistry

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The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

Marta L. Vidal, Michael Epshtein, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Stephen Leone, Anna I. Krylov, Sonia Coriani

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.12799922.v2

Physical Chemistry

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Surprisal of a Quantum State: Dynamics, Compact Representation and Coherence Effects

Ksenia Komarova, Francoise Remacle, Raphael D. Levine

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.12981857.v1

Energy

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Post-Synthetic Modification of Covalent Organic Frameworks via in Situ Polymerization of Aniline for Enhanced Capacitive Energy Storage

Tapas Dutta, Abhijit Patra

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.12999812.v1

Theoretical and Computational Chemistry

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Understanding Ring Puckering in Small Molecules and Cyclic Peptides

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version undefined posted 25 September 2020

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Sep 25, 2020

10.26434/chemrxiv.12999938.v1

Physical Chemistry

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Circuit Analysis of Ionizing Surface Potential Measurements of Electrolyte Solutions

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Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.13000088.v1

Theoretical and Computational Chemistry

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An Automatic Differentiation and Diagrammatic Notation Approach for Developing Analytical Gradients of Tensor Hyper-Contracted Electronic Structure Methods

Chenchen Song, Todd J. Martínez, Jeffrey B. Neaton

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.13002965.v1

Materials Science

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Millimeter-Sized Metal-Organic Framework Single Crystals without Inversion Symmetry: Controlled Growth and Self-Assembly Mechanism

Juan Manuel Garcia Garfido, javier enriquez, Ignacio Chi-Duran, Ivan Jara, Leonardo Vivas, Federico J. Hernandez, Felipe Herrera, Dinesh Pratap Singh

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.13002950.v1

Catalysis

Working Paper

Synthesis of Axially Chiral 2,2’-Bisphosphobiarenes via a Nickel-Catalyzed Asymmetric Ullmann Coupling: General Access to Privileged Chiral Ligands without Optical Resolution

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Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.13003073.v1

Theoretical and Computational Chemistry

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Description of Two-particle One-hole Electronic Resonances using Orbital Stabilization Methods

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Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.13003010.v1

Theoretical and Computational Chemistry

Working Paper

Ionic Conduction Through Reaction Products at the Electrolyte/electrode Interface in All-Solid-State Li⁺ Batteries

Chuhong Wang, Koutarou Aoyagi, Muratahan Aykol, Tim Mueller

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

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Energy

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Ordered LiNi0.5Mn1.5O4 Cathode in Bis(fluorosulfonyl)imide-Based Ionic Liquid Electrolyte: Importance of the Cathode-Electrolyte Interphase

Hyeon Jeong Lee, Zachary Brown, Ying Zhao, Jack Fawdon, Weixin Song, Ji Hoon Lee, Mauro Pasta

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.13005344.v1

Organic Chemistry

Working Paper

Photocatalyzed Transition-Metal-Free Oxidative Cross-Coupling Reactions of Tetraorganoborates

Arif Music, Andreas N. Baumann, Florian Boser, Nicolas Müller, Florian Matz, Thomas C. Jagau, Dorian Didier

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.13005509.v1

Biological and Medicinal Chemistry

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Prediction and Validation of a Druggable Site on Virulence Factor of Drug Resistant Burkholderia Cenocepacia

Kanhaya Lal, Rafael Bermo, Jonathan Cramer, Francesca Vasile, Beat Ernst, Anne Imberty, Anna Bernardi, Annabelle Varrot, Laura Belvisi

Version undefined posted 25 September 2020

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Sep 25, 2020

10.26434/chemrxiv.13006382.v1

Physical Chemistry

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

Anoop Thomas, Lucas Lethuillier-Karl, Joseph Moran, Thomas Ebbesen

Version undefined posted 25 September 2020

Posted

Sep 25, 2020

10.26434/chemrxiv.12982358.v1

Organic Chemistry

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Correlation Between Yield and Reduced Mass of Raw Materials in Coupling Reactions

Masatoshi Kawashima

Version undefined posted 25 September 2020

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Sep 25, 2020

10.26434/chemrxiv.12993218.v1

Theoretical and Computational Chemistry

Working Paper

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Tian Lu, Qinxue Chen

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

10.26434/chemrxiv.12919349.v2

Organic Chemistry

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Organophotoredox-Catalyzed Direct C-H Functionalization of “Drug Prejudice” at Room Temperature

Narendra Chaubey, Anant Kapdi, Biswanath Maity

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

10.26434/chemrxiv.12651908.v2

Materials Science

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Use of Natural Coagulants/Flocculants in the Treatment of Hospital Laundry Effluents

Maykon Abreu, Adão L. B. Montel, Elisandra Scapin

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Inorganic Chemistry

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Evaluating the Fitness of Combinations of Adsorbents for Quantitative Gas Sensor Arrays

Rachel Sousa, Cory Simon

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

10.26434/chemrxiv.12971171.v2

Earth, Space, and Environmental Chemistry

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Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models

Satoshi Endo, Jort Hammer

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Materials Science

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Statistical Mechanical Model of Gas Adsorption in a Metal-Organic Framework Harboring a Rotaxane Molecular Shuttle

Jonathan Carney, David Roundy, Cory M. Simon

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

10.26434/chemrxiv.9942095.v2

Materials Science

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High Performance of Simple Organic Phosphorescence Host-Guest Materials

Yunsheng Wang, Heqi Gao, Jie Yang, Manman Fang, Dan Ding, Ben Zhong Tang, Zhen Li

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Theoretical and Computational Chemistry

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Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

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Version undefined posted 28 September 2020

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Sep 28, 2020

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Physical Chemistry

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The Surface Composition of Amino Acid - KCl Solutions is pH-Dependent

Geethanjali Gopakumar, Isaak Unger, Clara-Magdalena Saak, Gunnar Öhrwall, Arnaldo Naves de Brito, Tulio Costa Rizuti da Rocha, Christophe Nicolas, Carl Caleman, Olle Björneholm

Version undefined posted 28 September 2020

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Sep 28, 2020

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Chemical Engineering and Industrial Chemistry

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Modeling of Nucleation, Growth, Dissolution, and Disappearance of Paracetamol in Ethanol Solution for Unseeded Batch Cooling Crystallization with Temperature-Cycling Strategy

Youngjo Kim, Yoshiaki Kawajiri, Ronald W. Rousseau, Martha A. Grover

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Organometallic Chemistry

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Bimetallic Cooperativity with a 2-Phosphinoimidazole-Derived Pd(II) Dimer Enables Naphthalene Synthesis via dimeric Pd(III) Catalysis

Chloe C. Ence, S. Hadi Nazari, Mariur Rodriguez Moreno, Manase F. Matu, Samantha G. Kulka, Erin E. Martinez, Kyle J. Gassaway, Gabriel A. Valdivia-Berroeta, Stacey J. Smith, Daniel Ess, David Michaelis

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Organic Chemistry

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A New Method for Synthesis of Thioethers from Phenyl N-Sulfonamide

Sudershan Reddy Gondi

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Biological and Medicinal Chemistry

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Isolation and Pharmacological Characterization of Six Opioidergic Picralima nitida Alkaloids

Simone Creed, Anna Gutridge, Malaika Argade, Madeline Hennessy, J. Brent Friesen, Guido Pauli, Richard van Rijn, Andrew Riley

Version undefined posted 28 September 2020

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Sep 28, 2020

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Analytical Chemistry

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A Multiuse Nanopore Platform with Disposable Paper Analytical Device for the Detection of Heavy Meatal Ions

Imogen Heaton, Mark Platt

Version undefined posted 28 September 2020

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Sep 28, 2020

10.26434/chemrxiv.13007870.v1

Biological and Medicinal Chemistry

Working Paper

Modulation of Amyloidogenic Protein Self-Assembly Using Tethered Small Molecules

Emma Cawood, Nicolas Guthertz, Jessica Ebo, Theodoros Karamanos, Sheena E. Radford FRS, Andrew Wilson

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Organic Chemistry

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Design, Synthesis and Evaluation of Enzyme-Responsive Fluorogenic Probes Based on Pyridine-Flanked Diketopyrrolopyrrole Dyes

Sébastien Jenni, Flavien Ponsot, Pierre Baroux, Lucille Collard, Takayuki Ikeno, Kenjiro Hanaoka, Valentin Quesneau, Kevin Renault, Anthony ROMIEU

Version undefined posted 28 September 2020

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Sep 28, 2020

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Organic Chemistry

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Multiwavelength Control of Mixtures Using Visible Light Absorbing Photocages

Julie A Peterson, Ding Yuan, Arthur Winter

Version undefined posted 28 September 2020

Posted

Sep 28, 2020

10.26434/chemrxiv.13010075.v1

Biological and Medicinal Chemistry

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DNAzymes for Amine and Peptide Lysine Acylation

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Version undefined posted 28 September 2020

Posted

Sep 28, 2020

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Analytical Chemistry

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Non-Destructive Analysis of Mummification Balms in Ancient Egypt, Based on EPR of Vanadyl and Organic Radical Markers of Bitumen

Charles-Emmanuel Dutoit, Laurent Binet, Hitomi Fujii, Agnes Lattuati-Derieux, Didier Gourier

Version undefined posted 29 September 2020

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Sep 29, 2020

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Nanoscience

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“Painted” CNT@Au Nanoparticles: A Nanohybrid Electrocatalyst of Direct Methanol Oxidation

Asma Bensghaïer, Viplove Bhullar, Navdeep Kaur, Momath Lo, Myriam Bdiri, Aman Mahajan, Mohamed Chehimi

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.12739946.v3

Biological and Medicinal Chemistry

Working Paper

Antimicrobial Photodynamic Activity of Gallium-Substituted Haemoglobin on Silver Nanoparticles

Ana V. Morales-de-Echegaray, Lu Lin, badhu Sivasubramaniam, Aiganym Yermembetova, qi wang, Nader S. Abutaleb, Mohamed N. Seleem, Alexander Wei

Version undefined posted 29 September 2020

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Sep 29, 2020

10.26434/chemrxiv.13014008.v1

Theoretical and Computational Chemistry

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Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

Felippe Colombari, Asdrubal Lozada-Blanco, Kalil Bernardino, Weverson Gomes, André Farias de Moura

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.12925550.v2

Physical Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

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Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.12400715.v2

Physical Chemistry

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Binding of Divalent Cations to Aqueous Acetate: Molecular Simulations Guided by Raman Spectroscopy

Denilson Mendes de Oliveira, Samual R. Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez-Seara, Dor Ben-Amotz, Pavel Jungwirth, Elise Duboué-Dijon

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.12320486.v2

Chemical Education

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MoleculARweb: A Website for Chemistry and Structural Biology Education Through Interactive Augmented Reality out of the Box in Commodity Devices

Fabio Cortés Rodríguez, Gianfranco Frattini, Lucien Krapp, Hassan Martinez-Huang, Diego Moreno, Jorge Salomón, Lee Stemkoski, Sylvain Träger, Matteo Dal Peraro, Luciano Abriata

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13012463.v1

Organic Chemistry

Working Paper

Synthesis of Cyclopentenones with Reverse Pauson-Khand Regiocontrol via Ni-Catalyzed C–C Activation of Cyclopropanone

Yujin Jang, Vincent Lindsay

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13012895.v1

Agriculture and Food Chemistry

Working Paper

Mechanosynthesis of a Coamorphous Formulation of Creatine with Citric Acid and Humidity–Mediated Transformation into a Cocrystal

Kyle B Pekar, Jonathan B Lefton, Christina McConville, Jewel Burleson, Daniel Sethio, Elfi Kraka, Tomce Runcevski

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13012907.v1

Physical Chemistry

Working Paper

Nucleotide Interaction with Chitosan Layer Deposited on Fumed Silica Surface: Practice and Theory towards Establishing the Mechanism at the Molecular Level

Tetyana Budnyak, Nataliya Vlasova, Lyudmila P. Golovkova, Olga Markitan, Glib V. Baryshnikov, Hans Ågren, Adam Slabon

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13013516.v1

Organic Chemistry

Working Paper

Photocatalytic α-Alkylation of Amines with Alkyl Halides

Lingying Leng, Joseph Ready

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13014140.v1

Catalysis

Working Paper

Analyzing Mechanisms in Co(I) Redox Catalysis Using a Pattern Recognition Platform

Tianhua Tang, Christopher Sandford, Shelley D. Minteer, Matthew Sigman

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13017161.v1

Catalysis

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H2 Formation Holds the Key to Opening the Fe Coordination Sites of Nitrogenase FeMo-cofactor for Dinitrogen Activation

Yong Li, Wan-Lu Li, Jin-Cheng Liu, Jun-Bo Lu, W. H. Eugen Schwarz, Lyudmila V. Moskaleva, Jun Li

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13015994.v1

Organic Chemistry

Working Paper

Regioselective Dehydration of Sugar Thioacetals under Mild Conditions

Rachel Szpara, Alexander Goyder, Michael Porter, Helen Hailes, Tom Sheppard

Version undefined posted 29 September 2020

Posted

Sep 29, 2020

10.26434/chemrxiv.13014371.v1

Biological and Medicinal Chemistry

Working Paper

Rebuilding Ring-Type Assembly of Peroxiredoxin by Chemical Modification

Tomoki Himiyama, Yuko Tsuchiya, Yasushige Yonezawa, Tsutomu Nakamura

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

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Theoretical and Computational Chemistry

Working Paper

Speed-Dependent Adaptive Partitioning QM/MM for Displacement Damage Simulations

Zenghui Yang

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13019117.v1

Organic Chemistry

Working Paper

A Bidentate iodine(III)-Based Halogen Bond Donor as Powerful Organocatalyst

Flemming Heinen, Dominik Reinhard, Elric Engelage, Stefan Huber

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13019570.v1

Organic Chemistry

Working Paper

Predi-XY: A Python Program for Automated Generation of NICS-XY-Scans Based on an Additivity Scheme

Alexandra Wahab, Felix Fleckenstein, Stefan Feusi, Renana Gershoni-Poranne

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13019591.v1

Catalysis

Working Paper

N-Heterocyclic Carbene/Magnesium Co-catalyzed Radical Relay Assembly of Aliphatic Keto-nitriles

Lei Chen, Shiyi Jin, Jian Gao, Tongtong Liu, Yuebo Shao, Jie Feng, Kangyi Wang, Tao Lu, Ding Du

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

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Theoretical and Computational Chemistry

Working Paper

Distributed Multi-Objective Bayesian Optimization for the Intelligent Navigation of Energy Structure Function Maps For Efficient Property Discovery

Edward Pyzer-Knapp, Graeme Day, Linjiang Chen, Andrew I. Cooper

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13019960.v1

Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13019993.v1

Biological and Medicinal Chemistry

Working Paper

Enzymatic Production of β-Glucose 1,6-Bisphosphate Through Manipulation of Catalytic Magnesium Coordination

Henry P Wood, Nicola J Baxter, Clare R Trevitt, F Aaron Cruz-Navarrete, Andrea M Hounslow, Jonathan P Waltho

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.12982271.v2

Organic Chemistry

Working Paper

A Practical and Modular Construction of C(sp3)-rich Alkyl Boron Compounds

Yangyang Yang, Jet Tsien, Ayala Ben David, Jonathan Hughes, Rohan Merchant, Tian Qin

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13017299.v1

Theoretical and Computational Chemistry

Working Paper

Atom-to-Atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

Timur Madzhidov, Arkadii I. Lin, Ramil Nugmanov, Natalia Dyubankova, Timur Gimadiev, Jörg Kurt Wegner, Assima Rakhimbekova, Tagir Akhmetshin, Zarina Ibragimova, Alexandre Varnek, Rail Suleymanov, Hugo Ceulemans, Jonas Verhoeven

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13012679.v1

Physical Chemistry

Working Paper

Reversibility in a Plastically Flexible Coordination Polymer Crystal: A High-Pressure Study

Xiaojiao Liu, Adam Michalchuk, Biswajit Bhattacharya, Franziska Emmerling, Colin R. Pulham

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13022606.v1

Analytical Chemistry

Working Paper

The Ocean’s Elevator: Evolution of the Air-Seawater Interface During a Small-Scale Algal Bloom

Mickey Rogers, Jennifer Neal, Ankur Saha, Abdullah Algarni, Thomas Hill, Heather Allen

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13022840.v1

Catalysis

Working Paper

Conversion of Polyolefin Waste to Liquid Alkanes with Ru-Based Catalysts under Mild Conditions

Julie E. Rorrer, Gregg T. Beckham, Yuriy Román-Leshkov

Version undefined posted 30 September 2020

Posted

Sep 30, 2020

10.26434/chemrxiv.13026818.v1

Archive September 2020

Clumped Isotopologue Fractionation by Microbial Cultures Performing the Anaerobic Oxidation of Methane

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

Chemoselective C–C σ-Bond Activation of Biphenylene

Modification of Remdesivir as a Better Inhibitor of COVID-19: A Computational Docking Study

Concurrent Control over Sequence and Dispersity in Multiblock Copolymers

Encapsulation of Tricopper Cluster in a Protein-like Cavitand Enables Facile Redox Processes from CuICuICuI to CuIICuIICuII States

Nano-3D-printed Photochromic Objects

Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

Biosynthesis of Mycotoxin Fusaric Acid and Application of a PLP-Dependent Enzyme for Chemoenzymatic Synthesis of Substituted L-Pipecolic Acids

Identification of a Tambjamine Gene Cluster in Streptomyces Reveals Convergent Evolution of the Biosynthetic Pathway

Standard Molar Enthalpies of Formation of Halomethanes Based on Quantum Chemical Computations

Identification of P218 as a Potent Inhibitor of Mycobacteria Ulcerans DHFR

Organocatalyzed Fluoride Metathesis

On the Variability of Ligand pKa during Homogeneously Catalyzed Aqueous Methanol Dehydrogenation

Anomalous Nanoparticle Surface Diffusion in Liquid Cell TEM is Revealed by Deep Learning-Assisted Analysis

Screening Antibodies Raised Against the Spike Glycoprotein of SARS-CoV-2 to Support the Development of Rapid Antigen Assays

Palbociclib and Ribociclib Analogs Targeting CDK4 and CDK6 for Breast Cancer Treatment: A Molecular Modeling Study

Persistent and Reversible Solid Iodine Electrodeposition in Nanoporous Carbons

Expanding the Scope of Palladium-Catalyzed B – N Cross- Coupling Chemistry in Carboranes

Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Predicting Nanoparticle Uptake by Biological Membranes: Theory and Simulation

The Molecular Basis for Properties of Binary Solvent Systems: Synchrotron X-ray Pair Distribution Function Analysis of the Acetone-Water System

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

Paramagnetic 14N MAS NMR without Paramagnetic Shifts: Remarkable Lattice of LaTiO2N and CeTiO2N Oxynitride Perovskites

Formation of Corrugated 2D Tin Iodide Perovskites and Their Use as Lead-Free Solar Absorbers

Thiazolidinones: Potential Human Novel Coronavirus (SARS-CoV-2) Protease Inhibitors Against COVID-19

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Inhibitors of Thiol-Mediated Uptake

A Volatile Signal Controls Virulence in the Plant Pathogen Pseudomonas syringae pv. syringae and a Strategy for Infection Control in Organic Farming

An Octanol Hinge Opens the Door to Water Transport

Nanometer Scale Spectroscopic Visualization of Catalytic Sites During a Hydrogenation Reaction on a Pd/Au Bimetallic Catalyst

Fragment-Based Identification of Ligands for Bromodomain-Containing Factor 3 of Trypanosoma Cruzi

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Broad and Comprehensive Approach to Evaluate Infrared Intensities at Atomic Level: The AC/DC Analysis

Effects of Wet Chemical Oxidation on Surface Functionalization and Morphology of Highly Oriented Pyrolytic Graphite

Rapid Hyperpolarization and Purification of the Metabolite Fumarate in Aqueous Solution

Formation of the [Ge4O16Al48(OH)108(H2O)24]20+ Tetramer from Condensation of ε-GeAl12 Keggin Polycations

Why Is THCA Decarboxylation Faster than CBDA? an in Silico Perspective

Dynamic Real-Time Magnetic Resonance at Very Low Magnetic Fields

Time-Resolved X-ray Phase-Contrast Imaging (XPCI) of Nucleation and Crystal Growth in the Anti-Solvent Crystallization of Lovastatin

Operando Tracing and Quantifying Inactive Li in Lithium Metal Battery

Aryl Amination with Soluble Weak Base Enabled by a Water-Assisted Mechanism

Soft Mode Metal-Linker Dynamics in Carboxylate MOFs

Superior and Novel Detection of Small, Polar Metabolites in Saline Samples Using Pre-Extraction Benzoyl Chloride Derivatization and Ultra-High Performance Liquid Chromatography Tandem Mass Spectrometry (UHPLC MS/MS).

Resonance Theory of Vibrational Strong Couplings in Polariton Chemistry

Ice Growth Acceleration by Antifreeze Proteins Leads to Higher Thermal Hysteresis Activity

Correlation Between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes

Tailoring Adsorption Induced Switchability of a Pillared Layer MOF by Crystal Size Engineering

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

Graphitic Nitrogen in Carbon Catalysts Important for the Reduction of Nitrite Revealed by 15N NMR Spectroscopy at Natural Abundance

Exploiting In-Situ NMR to Monitor the Formation of a Metal-Organic Framework

Natural Contaminants in Infant Food: The Case of Regulated and Emerging Mycotoxins

Chemocatalytic Amplification Probes Enable Transcriptionally-Regulated Au(I)-Catalysis in E. coli and Sensitive Detection of SARS-CoV-2 RNA Fragments

Impact of Electron Beam Irradiation on Thermoplastic Polyurethanes Unraveled by Thermal Field-Flow Fractionation

The Role of Solubility in Thermal Field Flow Frac-tionation – A Revisited Theoretical Approach for Tuning the Separation of Chain-Walking Polymerized Polyethylene

Disorder and Linker Deficiency in Porphyrinic Zr-MOFs: Resolving the Zr8O6 Cluster Conundrum in PCN-221

Doubly Protonated Species Collision Induced Dissociation for Identification of Isocyclosporins

Chemical Vapor Deposition of Fe-N-C Oxygen Reduction Catalysts with Full Utilization of Dense Fe-N4 Sites

Programmed Sequential Additions to Halogenated Mucononitriles

Catalyst Controlled Regiodivergent C-H Alkynylation of Thiophenes

CryptoChem for Encoding and Storing Information Using Chemical Structures

Calculation of the Detonation State of HN3 with Quantum Accuracy

Fast Response Organic Supramolecular Transistors Utilizing In-situ π-ion Gels

Material Informatics with PoreBlazer v4.0 and CSD MOF Database

Virtual Screening of Some Antivirals That Can Be Repurposed As Potential Effective Drugs against SARS-CoV-2

Does Liquid-Liquid Phase Separation Drive Peptide Folding?

The Ugi-Smiles Reaction on Steroids: Discovery of Bioactive N,N-Disubstituted 3- Aminoestrones

Chromium–Salen Complex / Nitroxyl Radical Cooperative Catalysis:A New Combination for Aerobic Intramolecular Dearomative Coupling of Phenols

Predicted 3D Models of the SARS-CoV-2 Spike Protein Membrane Proximal External Region and Transmembrane Domain

A Nonconjugated Radical Polymer with Stable Red Luminescence in Solid State

Tuneable Thiol-Ene Photo-Crosslinked Chitosan-Based Hydrogels for Biomedical Applications

Peptoid Residues Make Diverse, Hyperstable Collagen Triple Helices

The Anomalous Effect of Quantum Interference in Organic Spin Filters

Enantiodivergent Non-Linear Effects in Asymmetric Catalysis

Probing Folded Proteins and Intact Protein Complexes by Desorption Electrospray Ionization Mass Spectrometry

Biocatalytic Conversion of 5-Hydroxymethylfurfural by Galactose Oxidase: Toward Scalable Technology Using Integrated Process and Enzyme Engineering

A Computational Framework of Host-Based Drug Repositioning for Broad-Spectrum Antivirals against RNA Viruses