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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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Sep 01, 2020

10.26434/chemrxiv.12899420.v1

Catalysis

Working Paper

Organocatalyzed Fluoride Metathesis

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

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10.26434/chemrxiv.12928670.v1

Biological and Medicinal Chemistry

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Physical Chemistry

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10.26434/chemrxiv.12377648.v2

Inorganic Chemistry

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

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10.26434/chemrxiv.12926807.v1

Energy

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Qi Zhang, Abhishek Khetan, Süleyman Er

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10.26434/chemrxiv.12931226.v1

Organic Chemistry

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

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10.26434/chemrxiv.12931445.v1

Organic Chemistry

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10.26434/chemrxiv.12931484.v1

Organic Chemistry

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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

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Analytical Chemistry

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Jacob Hyde, J. Ray Runyon

Posted

Sep 09, 2020

10.26434/chemrxiv.12931769.v1

Materials Science

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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

Posted

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10.26434/chemrxiv.12931880.v1

Physical Chemistry

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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

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10.26434/chemrxiv.12554117.v2

Biological and Medicinal Chemistry

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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

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10.26434/chemrxiv.12928331.v1

Physical Chemistry

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

Yi YU, Suman Mallick, Mao Wang, Karl Börjesson

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Sep 09, 2020

10.26434/chemrxiv.12932972.v1

Materials Science

Working Paper

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Mao Wang, Manuel Hertzog, Karl Börjesson

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10.26434/chemrxiv.12933011.v1

Inorganic Chemistry

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Sep 10, 2020

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Analytical Chemistry

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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

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Sep 10, 2020

10.26434/chemrxiv.12863639.v2

Organic Chemistry

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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

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10.26434/chemrxiv.12925511.v2

Inorganic Chemistry

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Ian Colliard, May Nyman

Posted

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10.26434/chemrxiv.12933773.v1

Inorganic Chemistry

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In Crystallo Snapshots of Rh2-Catalyzed C–H Amination

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Posted

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10.26434/chemrxiv.12934784.v1

Organic Chemistry

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Materials Science

Working Paper

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

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Posted

Sep 10, 2020

10.26434/chemrxiv.12935189.v1

Theoretical and Computational Chemistry

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

Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu

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10.26434/chemrxiv.12935261.v1

Catalysis

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

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Analytical Chemistry

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10.26434/chemrxiv.11292119.v2

Theoretical and Computational Chemistry

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

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10.26434/chemrxiv.12936218.v1

Biological and Medicinal Chemistry

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Design and Synthesis of Novel Peptidomimetics for Cancer Immunotherapy

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Analytical Chemistry

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Materials Science

Working Paper

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

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10.26434/chemrxiv.12807167.v1

Analytical Chemistry

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Charles Eads

Posted

Sep 11, 2020

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Chemical Engineering and Industrial Chemistry

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

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Posted

Sep 11, 2020

10.26434/chemrxiv.12894191.v1

Chemical Education

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

Matthew Hight, Nhien Nguyen, Timothy Su

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Inorganic Chemistry

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George Santos Marinho, Robson de Farias

Posted

Sep 11, 2020

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Theoretical and Computational Chemistry

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

Marco Caricato

Posted

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Physical Chemistry

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A Chemical-Physical View of the Interpretation of Wavefunction

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Posted

Sep 11, 2020

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Theoretical and Computational Chemistry

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Euclidean Symmetry and Equivariance in Machine Learning

Tess Smidt

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Physical Chemistry

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Theoretical and Computational Chemistry

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Sep 11, 2020

10.26434/chemrxiv.12924974.v2

Nanoscience

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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

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Materials Chemistry

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Sep 11, 2020

10.26434/chemrxiv.12937691.v1

Physical Chemistry

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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

Posted

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10.26434/chemrxiv.12937820.v1

Energy

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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

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Sep 11, 2020

10.26434/chemrxiv.12939776.v1

Theoretical and Computational Chemistry

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

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10.26434/chemrxiv.12917369.v2

Theoretical and Computational Chemistry

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Ka Un Lao, Yan Yang, Robert DiStasio

Posted

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10.26434/chemrxiv.12940652.v1

Earth, Space, and Environmental Chemistry

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

Posted

Sep 11, 2020

10.26434/chemrxiv.12941702.v1

Biological and Medicinal Chemistry

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

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10.26434/chemrxiv.12941819.v1

Theoretical and Computational Chemistry

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

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10.26434/chemrxiv.12942305.v1

Theoretical and Computational Chemistry

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Posted

Sep 11, 2020

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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

Posted

Sep 14, 2020

10.26434/chemrxiv.12271841.v2

Physical Chemistry

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

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Materials Science

Working Paper

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

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Posted

Sep 14, 2020

10.26434/chemrxiv.12948494.v1

Physical Chemistry

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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

Posted

Sep 14, 2020

10.26434/chemrxiv.12949274.v1

Biological and Medicinal Chemistry

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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

Posted

Sep 14, 2020

10.26434/chemrxiv.12948587.v1

Biological and Medicinal Chemistry

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

Hasan Cubuk

Posted

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Physical Chemistry

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

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Sep 14, 2020

10.26434/chemrxiv.12949310.v1

Materials Science

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Mohammad R. Momeni, Farnaz A. Shakib

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

Posted

Sep 14, 2020

10.26434/chemrxiv.12949697.v1

Biological and Medicinal Chemistry

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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

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

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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

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

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

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

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

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

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

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Sep 15, 2020

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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

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

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

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

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

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

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

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

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

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

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

Posted

Sep 16, 2020

10.26434/chemrxiv.12263804.v2

Inorganic Chemistry

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Evgenii Strugovshchikov, Aleksandr Pishtshev

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

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Posted

Sep 16, 2020

10.26434/chemrxiv.12959885.v1

Theoretical and Computational Chemistry

Working Paper

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Giovanni Macetti, Alessandro Genoni

Posted

Sep 16, 2020

10.26434/chemrxiv.12959945.v1

Theoretical and Computational Chemistry

Working Paper

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Giovanni Macetti, Alessandro Genoni

Posted

Sep 16, 2020

10.26434/chemrxiv.12959927.v1

Biological and Medicinal Chemistry

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

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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

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Posted

Sep 17, 2020

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Physical Chemistry

Working Paper

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

Andrea Tagliabue, Jonas Landsgesell, Massimo Mella, Christian Holm

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Sep 21, 2020

10.26434/chemrxiv.12974714.v1

Physical Chemistry

Working Paper

Relaxometry Models Compared with Bayesian Technique: Ganglioside Micelle Example

Pär Håkansson

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

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

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

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

Posted

Sep 21, 2020

10.26434/chemrxiv.12980150.v1

Chemical Engineering and Industrial Chemistry

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

Mathieu Poyade, Claire Eaglesham, Jordan Trench, Marc Reid

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Sep 24, 2020

10.26434/chemrxiv.12276701.v3

Biological and Medicinal Chemistry

Working Paper

Organoselenium mild electrophiles in the inhibition of Mpro and SARSCoV-2 replication

Luca Sancineto, Francesca Mangiavacchi, Agnieszka Dąbrowska, Agata Pacuła, Magdalena Obieziurska-Fabisiak, Cecilia Scimmi, Ying Lei, Juan Kong, Yao Zhao, Karina dos Santos Machado, Adriano Velasque Werhli, Gianluca Ciancaleoni, Vanessa Nascimento, Anna Kula-Pacurar, Eder João Lenardão, Haitao Yang, Jacek Ścianowski, Krzysztof Pyrc, Claudio Santi

Posted

Sep 24, 2020

10.26434/chemrxiv.12994250.v1

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

Posted

Sep 24, 2020

10.26434/chemrxiv.12995846.v1

Analytical Chemistry

Working Paper

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

Katie Mae Wilson, Aurora Burkus-Matesevac, Samuel Maddox, Christopher Chouinard

Posted

Sep 24, 2020

10.26434/chemrxiv.12996335.v1

Catalysis

Working Paper

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

Benjamin Natinsky, Brandon Jolly, David Dumas, Chong Liu

Posted

Sep 24, 2020

10.26434/chemrxiv.12996542.v1

Physical Chemistry

Working Paper

Engineering Entangled Photon Pairs with Metal-Organic Frameworks

Ruben Fritz, Yamil J. Colon, Felipe Herrera

Posted

Sep 24, 2020

10.26434/chemrxiv.12997007.v1

Analytical Chemistry

Working Paper

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

Masayasu Taki, Keiji Kajiwara, Eriko Yamaguchi, Yoshikatsu Sato, Shigehiro Yamaguchi

Posted

Sep 24, 2020

10.26434/chemrxiv.12999035.v1

Catalysis

Working Paper

Circumventing Scaling Relations in Oxygen Electrochemistry using Metal-Organic Frameworks

Tyler Sours, Anjli Patel, Jens Kehlet Nørskov, Samira Siahrostami, Ambarish Kulkarni

Posted

Sep 25, 2020

10.26434/chemrxiv.12997574.v1

Materials Science

Working Paper

Experimental Evidence for a General Model of Modulated MOF Nanoparticle Growth

Checkers R. Marshall, Sara Staudhammer, Carl Brozek

Posted

Sep 25, 2020

10.26434/chemrxiv.12401708.v2

Organic Chemistry

Working Paper

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

Steven Murkli, Jared Klemm, Adam T. Brockett, Michael Shuster, Volker Briken, Matthew R. Roesch, Lyle Isaacs

Posted

Sep 25, 2020

10.26434/chemrxiv.12994004.v1

Physical Chemistry

Working Paper

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

Posted

Sep 25, 2020

10.26434/chemrxiv.12799922.v2

Physical Chemistry

Working Paper

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

Ksen

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