Skip to main content Accessibility information
We use cookies to distinguish you from other users and to provide you with a better experience on our websites. Close this message to accept cookies or find out how to manage your cookie settings. Learn more about our Privacy Notice... [opens in a new tab]
Cambridge Open Engage home
What is Cambridge Open Engage?
ChemRxiv Home
How to Submit
Browse
About
News [opens in a new tab]

Archive July 2020

2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of Homobivalent Bitopic Ligands Of The Cannabinoid Cb2 Receptor

, Authors: Paula Morales, Gemma Navarro, Marc Gómez-Autet, Laura Redondo, Javier Fernandez-Ruiz, Laura Pérez-Benito, Arnau Cordomí, Leonardo Pardo, Rafael Franco, Nadine Jagerovic
Posted
Jul 01, 2020
10.26434/chemrxiv.12583604.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Prebiotic Synthesis of Cysteine Peptides That Catalyze Peptide Ligation in Neutral Water

, Authors: Callum Foden, Saidul Islam, Christian Arturo Fernandez Garcia, Leonardo Maugeri, Tom Sheppard, Matthew Powner
Posted
Jul 01, 2020
10.26434/chemrxiv.12578699.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Studies Towards Identification of Lead Herbal Compounds of Medicinal Importance for Development of Nutraceutical Against COVID-19

, Authors: Amit Kumar Srivastav, Sanjeev Kumar Gupta, Umesh Kumar
Posted
Jul 01, 2020
10.26434/chemrxiv.12581819.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Natural Way Forward: Molecular Dynamics Simulation Analysis of Phytochemicals from Indian Medicinal Plants as Potential Inhibitors of SARS-CoV-2 Targets

, Authors: Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty
Posted
Jul 01, 2020
10.26434/chemrxiv.12581216.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

New Insights into the Reactivity of 2-Halo-Glycals. Synthesis of Novel Iodinated Oand S-Glycosides

, Authors: Agustín Rojas, Leticia Lafuente, Virginia Vetere, Agustin Ponzinibbio
Posted
Jul 01, 2020
10.26434/chemrxiv.12584822.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HT-SuMD: Making Molecular Dynamics Simulations Suitable for Fragment-Based Screening. a Comparative Study with NMR

, Authors: Francesca Ferrari, Maicol Bissaro, Simone Fabbian, Jessica de Almeida Roger, Stefano Mammi, Stefano Moro, Massimo Bellanda, Mattia Sturlese
Posted
Jul 01, 2020
10.26434/chemrxiv.12582662.v1
 
Category: Catalysis
,
Working Paper
, Title:

Quantification of High Temperature Transition Al2O3 and Their Phase Transformations

, Authors: Libor Kovarik, Mark Bowden, Amity Andersen, Nicholas R. Jaegers, Nancy Washton, János Szanyi
Posted
Jul 01, 2020
10.26434/chemrxiv.12584783.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How a Second Mg2+ Ion Affects the Phosphoryl Transfer Mechanism in a Protein Kinase: A Computational Study

, Authors: Rodrigo Recabarren, Kirill Zinovjev, Iñaki Tuñón, Jans Alzate-Morales
Posted
Jul 01, 2020
10.26434/chemrxiv.12560153.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry

, Authors: An Su, Krishna Rajan
Posted
Jul 01, 2020
10.26434/chemrxiv.12584930.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ideal Current-voltage Characteristics and Rectification Performance of Molecular Rectifier under Single Level based Tunneling and Hopping Transport

, Authors: Xianneng Song, Xi Yu, Wenping Hu
Posted
Jul 01, 2020
10.26434/chemrxiv.12587438.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Chemical Compositions in Salinity Waterflooding of Carbonate Reservoirs: Theory

, Authors: Maxim Yutkin, Clayton J. Radke, Tadeusz Patzek
Posted
Jul 01, 2020
10.26434/chemrxiv.12456353.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of Clinically Approved Molecules on SARS-CoV-2 Drug Target Proteins: A Molecular Docking Study

, Authors: Hasan Cubuk, Mehmet Ozbil
Posted
Jul 01, 2020
10.26434/chemrxiv.12090828.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Water-Soluble Pyrene Tags Enable the Detection of Carbohydrates by Label-Assisted Laser Desorption/ionisation Mass Spectrometry

, Authors: Jacob R Hauser, Edmund T Bergström, Alexander N. Kulak, Stuart L Warriner, Jane E Thomas-Oates, Robin Bon
Posted
Jul 01, 2020
10.26434/chemrxiv.12543089.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

, Authors: Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim Jelfs, Martijn Zwijnenburg
Posted
Jul 01, 2020
10.26434/chemrxiv.12582761.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal-Organic Frameworks vs. Buffers: Case Study of UiO-66 Stability

, Authors: Daniel Bůžek, Slavomír Adamec, Kamil Lang, Jan Demel
Posted
Jul 02, 2020
10.26434/chemrxiv.12588269.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Network Medicine Approach to Investigation and Population-based Validation of Disease Manifestations and Drug Repurposing for COVID-19

, Authors: Yadi Zhou, Yuan Hou, Jiayu Shen, Asha Kalianpur, Joe Zein, Daniel A. Culver, Samar Farha, Suzy Comhair, Claudio Fiocchi, Michaela U. Gack, Reena Mehra, Thaddeus S Stappenbeck, Timothy Chan, Charis Eng, Jae U. Jung, Lara Jehi, Serpil Erzurum, Feixiong Cheng
Posted
Jul 02, 2020
10.26434/chemrxiv.12579137.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extension of Roles in the ChEBI Ontology

, Authors: Charles Tapley Hoyt, Christopher Mungall, Nicole Vasilevsky, Daniel Domingo-Fernández, Matthew Healy, Viswa Colluru
Posted
Jul 02, 2020
10.26434/chemrxiv.12591221.v1
 
Category: Energy
,
Working Paper
, Title:

Enhanced Ion Transport in an Ether Aided Super Concentrated Ionic Liquid Electrolyte for Long-Life Practical Lithium Metal Battery Applications

, Authors: Urbi Pal, Fangfang Chen, Derick Gyabang, Thushan Pathirana, Binayak Roy, Robert Kerr, Douglas Macfarlane, Michel Armand, Patrick C. Howlett, Maria Forsyth
Posted
Jul 02, 2020
10.26434/chemrxiv.12588059.v1
 
Category: Materials Science
,
Working Paper
, Title:

Just Add Water: For Instant and Scalable Conversion of Metal Acetate to Metal-Organic Frameworks

, Authors: Srinivasapriyan Vijayan
Posted
Jul 02, 2020
10.26434/chemrxiv.12589583.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvated Proton and the Origin of the High Onset Overpotential in the Oxygen Reduction Reaction on Pt(111)

, Authors: Yuke Li, Zhi-Feng Liu
Posted
Jul 02, 2020
10.26434/chemrxiv.12587450.v1
 
Category: Catalysis
,
Working Paper
, Title:

Quantitative Prediction of Selectivity in Iridium-Catalysed Hydrogen Isotope Exchange Reactions

, Authors: Daria Timofeeva, David Lindsay, William Kerr, David Nelson
Posted
Jul 02, 2020
10.26434/chemrxiv.12589529.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SERS Background Imaging – a Versatile Tool Towards More Reliable SERS Analytics

, Authors: Paul Ebersbach, Ute Münchberg, Erik Freier
Posted
Jul 02, 2020
10.26434/chemrxiv.12589013.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Catalyst Halogenation Enables Rapid and Efficient Polymerizations with Visible to Near-Infrared Light

, Authors: Alex Stafford, Dowon Ahn, Emily Raulerson, Kun-You Chung, Kaihong Sun, Danielle Cadena, Elena Forrister, Shane Yost, Sean Roberts, Zachariah Page
Posted
Jul 02, 2020
10.26434/chemrxiv.12588965.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Innovative Hydrogen Peroxide-Sensing Scaffold and Insights Towards its Potential as an ROS-Activated Persulfide Donor

, Authors: Rynne Hankins, S. Israel Suarez, Madison Kalk, Nolan Green, Megan Harty, John Lukesh
Posted
Jul 02, 2020
10.26434/chemrxiv.12589214.v1
 
Category: Energy
,
Working Paper
, Title:

In Situ Investigation of Interphase and Microstructure Effects on the Chemo-Mechanics of Thiophosphate Solid Electrolytes

, Authors: Marm Dixit, Nikhilendra Singh, James Horwath, Pavel Shevchenko, Eric Stach, Timothy S. Arthur, Kelsey Hatzell
Posted
Jul 02, 2020
10.26434/chemrxiv.12588290.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synergistic Effects of Carbon Dots and Palladium Nanoparticles Enhances the Sonocatalytic Performance for Rhodamine B Degradation in the Absence of Light

, Authors: Abdul Selim, Sharanjeet Kaur, Arif Hassan Dar, Shaifali Sartaliya, Govindasamy Jayamurugan
Posted
Jul 02, 2020
10.26434/chemrxiv.12580031.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

t1-Noise Eliminated Dipolar Heteronuclear Multiple-Quantum Coherence Solid-State NMR Spectroscopy

, Authors: Amrit Venkatesh, Xuechen Luan, Frédéric Perras, Ivan Hung, Wenyu Huang, Aaron Rossini
Posted
Jul 02, 2020
10.26434/chemrxiv.12591629.v1
 
Category: Catalysis
,
Working Paper
, Title:

Autocatalysis in Chemical Networks: Unifications and Extensions

, Authors: Alex Blokhuis, David Lacoste, Philippe Nghe
Posted
Jul 02, 2020
10.26434/chemrxiv.12317273.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

, Authors: Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik
Posted
Jul 02, 2020
10.26434/chemrxiv.12592346.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Exploration of Small-Molecule α-Helix Mimetics as Inhibitors of SARS-COV-2 Attachment to ACE2

, Authors: Mohammed Hakmi, El Mehdi Bouricha, Jihane Akachar, Badreddine Lmimouni, Jaouad EL Harti, Lahcen Belyamani, Azeddine Ibrahimi
Posted
Jul 02, 2020
10.26434/chemrxiv.12592286.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of Perfluorooctane Sulfonate by Ion-Transfer Stripping Voltammetry at an Array of Microinterfaces Between Two Immiscible Electrolyte Solutions

, Authors: Benjamin N. Viada, L. Mabel Yudi, Damien Arrigan
Posted
Jul 02, 2020
10.26434/chemrxiv.12236240.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Copper(II) Complexes of N-Propargyl Cyclam Ligands Reveal a Range of Coordination Modes and Colours, and Unexpected Reactivity

, Authors: Andrew Counsell, Mingfeng Yu, Mengying Shi, Angus Jones, James M. Batten, Peter Turner, Matthew Todd, Peter Rutledge
Posted
Jul 02, 2020
10.26434/chemrxiv.12592418.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

, Authors: Tomas Bucko, Monika Gešvandtnerová, Dario Rocca
Posted
Jul 02, 2020
10.26434/chemrxiv.12290282.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Fidaxomicin Antibiotics through Site-Selective Catalysis

, Authors: David Dailler, Andrea Dorst, Daniel Schäfle, Peter Sander, Karl Gademann
Posted
Jul 02, 2020
10.26434/chemrxiv.12593429.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Imine Based Self-Healing Hydrogel Triggered by Periodate

, Authors: Alexis Wolfel, Cecilia Inés Alvarez Igarzabal, Marcelo Ricardo Romero
Posted
Jul 02, 2020
10.26434/chemrxiv.12592322.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enantioselective Chromatographic Analysis of Formoterol Fumarate using Chiral Mobile Phase Additives and Achiral Core-Shell Column

, Authors: Pranav Pathak, Krishnapriya Mohanraj
Posted
Jul 02, 2020
10.26434/chemrxiv.12594173.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Investigation on the Binding of Organoselenium Compounds with Target Proteins of SARS-CoV-2 Infection Cycle

, Authors: Beena Gobind Singh, Amit Kunwar
Posted
Jul 02, 2020
10.26434/chemrxiv.12594134.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Epimerization-free C-term Activation of Peptide Fragments by Ball-Milling

, Authors: Yves Yeboue, Marion Jean, Gilles Subra, Jean Martinez, Frédéric Lamaty, Thomas-Xavier Métro
Posted
Jul 02, 2020
10.26434/chemrxiv.12593825.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

, Authors: Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang
Posted
Jul 02, 2020
10.26434/chemrxiv.12595073.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemically Driven Desaturation of Carbonyl Compounds

, Authors: Samer Gnaim, Yusuke Takahira, Henrik Wilke, Zhen Yao, Jinjun Li, Dominique Delbrayelle, Pierre-Georges Echeverria, Julien Vantourout, Phil Baran
Posted
Jul 02, 2020
10.26434/chemrxiv.12595340.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

, Authors: Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani
Posted
Jul 02, 2020
10.26434/chemrxiv.12595184.v1
 
Category: Materials Science
,
Working Paper
, Title:

Exploiting Generative Design for Multi-Material Inkjet 3D Printed Cell Instructive, Bacterial Biofilm Resistant Composites

, Authors: yinfeng he, Belen Begines, Gustavo Trindade, Meisam Abdi, Jean-Frédéric dubern, Elisabetta Prina, Andrew Hook, Gabriel Choong, Javier Ledesma, Christopher Tuck, Felicity R. A. J. Rose, Richard Hague, Clive Roberts, Davide De Focatiis, Ian Ashcroft, Paul Williams, Derek Irvine, Morgan alexander, Ricky Wildman
Posted
Jul 02, 2020
10.26434/chemrxiv.12596999.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Portable Smartphone-Based Platform with an Offline Image Processing Tool for Rapid Paper-Based Colorimetric Detection of Glucose in Artificial Saliva

, Authors: Tansu Golcez, Volkan Kilic, Mustafa Sen
Posted
Jul 02, 2020
10.26434/chemrxiv.12594380.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamics and Spectroscopy of Molecular Ensembles in a Lossy Microcavity

, Authors: Inga Ulusoy, Oriol Vendrell
Posted
Jul 03, 2020
10.26434/chemrxiv.12172839.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Predictive Model of the Temperature-Dependent Inactivation of Coronaviruses

, Authors: Te Faye Yap, Zhen Liu, Rachel A. Shveda, Daniel Preston
Posted
Jul 03, 2020
10.26434/chemrxiv.12152970.v4
 
Category: Energy
,
Working Paper
, Title:

Data-Driven Electrode Parameter Identification for Vanadium Redox Flow Batteries Through Experimental and Numerical Methods

, Authors: Ziqiang Cheng, Kevin M. Tenny, Alberto Pizzolato, Antoni Forner-Cuenca, Vittorio Verda, Yet- Ming Chiang, Fikile Brushett, Reza Behrou
Posted
Jul 03, 2020
10.26434/chemrxiv.11936124.v4
 
Category: Materials Science
,
Working Paper
, Title:

Where Is the Unmatched Transition Metal in Substoichiometric Diboride Line Compounds?

, Authors: Justinas Palisaitis, Martin Dahlqvist, Allen J. Hall, Jimmy Thörnberg, Ingemar Persson, Nils Nedfors, Lars Hultman, Joseph E Greene, Ivan Petrov, Johanna Rosen, Per Persson
Posted
Jul 03, 2020
10.26434/chemrxiv.12588479.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Adsorption of Pd (II) and Au (III) Ions by Commercial Tris(2-Aminoethyl) Amine Polystyrene Polymer Beads

, Authors: Merve Özçelik, Mustafa CAN, Mustafa İmamoğlu
Posted
Jul 03, 2020
10.26434/chemrxiv.12536153.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

, Authors: Manuel Carrer, Tatjana Skrbic, Sigbjørn Løland Bore, Giuseppe Milano, Michele Cascella, Achille Giacometti
Posted
Jul 03, 2020
10.26434/chemrxiv.12388772.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Analysis of Sea Urchin Pigments as Potential Therapeutic Agents Against SARS-CoV-2: Main Protease (Mpro) as a Target.

, Authors: Tamara Rubilar, Elena Susana Barbieri, Ayelén Gázquez, Marisa Avaro, Mercedes Vera-Piombo, Agustín Gittardi, Erina Noé Seiler, Jimena Pía Fernandez, Lucas Sepulveda, Florencia Chaar
Posted
Jul 03, 2020
10.26434/chemrxiv.12598487.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modulation of Immune Cell Reactivity with Cis-Binding Siglec Agonist

, Authors: Corleone Delaveris, Shannon Chiu, Nicholas Riley, Carolyn Bertozzi
Posted
Jul 03, 2020
10.26434/chemrxiv.12598655.v1
 
Category: Materials Science
,
Working Paper
, Title:

Diagnosis of Fatty Liver Disease by a Bright, Multiphoton-Active and Lipid-Droplet-Specific AIEgen with Nonaromatic Rotors

, Authors: Hojeong Park, Shijie Li, Guangle Niu, Haoke Zhang, Zhuoyue Song, Qing Lu, Jun Zhang, Chao Ma,, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Kam Sing Wong, Xiaoqiang Yu, Qingping Xiong, Ben Zhong Tang
Posted
Jul 03, 2020
10.26434/chemrxiv.12599618.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations

, Authors: Maria Harris Rasmussen, Jan H. Jensen
Posted
Jul 03, 2020
10.26434/chemrxiv.12600443.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel Water-Soluble Far-Red Nitroreductase-Responsive Bodipy-Based Fluorescent Probe for the Detection of Hypoxic Status in A549 Non-Small Cell Lung Cancer Cells

, Authors: Sergey A. GORBATOV, Denis Y. UVAROV, Alexander M. SCHERBAKOV, Igor V. ZAVARZIN, Yulia A. VOLKOVA, Anthony ROMIEU
Posted
Jul 03, 2020
10.26434/chemrxiv.12600488.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Screening of Phytochemicals of Ocimum Sanctum Against Main Protease of SARS-CoV-2

, Authors: Pranab Kishor Mohapatra, Kumar Sambhav Chopdar, Ganesh Chandra Dash, Mukesh Kumar Raval
Posted
Jul 03, 2020
10.26434/chemrxiv.12599915.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Potential of Terminalia Arjuna as a Promising PhytoremedyAgainst COVID-19: DPPH Scavenging, Catalase Inhibition and Molecular Docking Studies

, Authors: Senthilkumar Arumugam, Swati Sucharita Dash, Kartik Mitra, Mukesh Doble, Sathyanarayana N.Gummadi
Posted
Jul 03, 2020
10.26434/chemrxiv.12600587.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Geometric Analysis and Formability of the Cubic A2BX6 Vacancy Ordered Double Perovskite Structure

, Authors: Anjie Cheng, Chenyang Lyu, Tianyi Shi, Ziheng Wang, Robert Palgrave
Posted
Jul 03, 2020
10.26434/chemrxiv.12601538.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Forcefield

, Authors: Robert Shaw, Tristan Johnston-Wood, Benjamin Ambrose, Timothy Craggs, Grant Hill
Posted
Jul 03, 2020
10.26434/chemrxiv.12601571.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

, Authors: Jeffrey Sanders, Mayank Misra, Thomas JL Mustard, David J. Giesen, Teng Zhang, John Shelley, Mathew D. Halls
Posted
Jul 03, 2020
10.26434/chemrxiv.12582272.v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Valuing Economic Impact Reductions of Nutrient Pollution from Livestock Waste

, Authors: Apoorva Sampat, Andrea Hicks, Gerardo Ruiz-Mercado, Victor M. Zavala
Posted
Jul 03, 2020
10.26434/chemrxiv.12324188.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ligand-Mediated Spin State Changes in a Cobalt-Dipyrrin-Bisphenol Complex

, Authors: Nicolaas P. van Leest, Wowa Stroek, Maxime A. Siegler, Jarl Ivar van der Vlugt, Bas de Bruin
Posted
Jul 03, 2020
10.26434/chemrxiv.12605333.v1
 
Category: Catalysis
,
Working Paper
, Title:

Iodine Catalyzed Synthesis of Substituted Furans and Pyrans: Reaction Scope and Mechanistic Insights

, Authors: Domenic Pace, Raphaël Robidas, Uyen P. N. Tran, Claude Legault, Thanh Vinh Nguyen
Posted
Jul 06, 2020
10.26434/chemrxiv.12607529.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Illuminating Elite Patches of Chemical Space

, Authors: Jonas Verhellen, Jeriek Van den Abeele
Posted
Jul 06, 2020
10.26434/chemrxiv.12608228.v1
 
Category: Materials Science
,
Working Paper
, Title:

Microstructure and Materials Properties of Understoichiometric TiBx Thin Films Grown by HiPIMS

, Authors: Jimmy Thörnberg, Justinas Palisaitis, Niklas Hellgren, Fedor Klimashin, Naureen Ghafoor, Igor Zhirkov, Clio Azina, Jean-Luc Battaglia, Andrzej Kusiak, Maurico A. Sorica, J.E. Greene, Lars Hultman, Ivan Petrov, Per Persson, johanna Rosen
Posted
Jul 06, 2020
10.26434/chemrxiv.12608681.v1
 
Category: Catalysis
,
Working Paper
, Title:

Applying the quasi-steady-state approximation to the autocatalytic zymogen activation: A novel general methodology for scaling analysis

, Authors: Justin Eilertsen, Malgorzata Tyczynska, Santiago Schnell
Posted
Jul 06, 2020
10.26434/chemrxiv.8847596.v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Preliminary Investigations into the Source Attribution of Party Sparklers Using Trace Elemental Analysis and Chemometrics

, Authors: Joshua D'Uva, David DeTata, Christopher D. May, Simon W. Lewis
Posted
Jul 06, 2020
10.26434/chemrxiv.12585365.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

, Authors: Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum
Posted
Jul 06, 2020
10.26434/chemrxiv.12562121.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Asymmetric Umpolung Hydroamination: an Unified Strategy for the Synthesis of Chiral β-Amino Acid and Its Derivatives

, Authors: Tao Xiong, Wei Guan, Qian Zhang, Ge Zhang, Yujie Liang, Tao Qin, Shuyu Liu
Posted
Jul 06, 2020
10.26434/chemrxiv.12606554.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Possibilities and Limitations of Photoactivatable Cytochalasin D for the Spatiotemporal Regulation of Actin Dynamics

, Authors: Roshna V. Nair, Shifang Zhao, Emmanuel Terriac, Franziska Lautenschläger, Joseph H.R. Hetmanski, Patrick T. Caswell, Aranzazu del Campo
Posted
Jul 06, 2020
10.26434/chemrxiv.12609545.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nanospray Desorption Electrospray Ionization (nano-DESI) Mass Spectrometry Imaging of Drift Time-Separated Ions

, Authors: Daisy Unsihuay, ruichuan yin, Daniela Mesa Sanchez, Yingju Li, Xiaofei Sun, Sudhansu Dey, Julia Laskin
Posted
Jul 06, 2020
10.26434/chemrxiv.12609536.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry

, Authors: Aditya Raymond Thawani, Ryan-Rhys Griffiths, Arian Jamasb, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander Aldrick, Alpha Lee
Posted
Jul 06, 2020
10.26434/chemrxiv.12609899.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

, Authors: Kaushik Nanda, Anna Krylov
Posted
Jul 06, 2020
10.26434/chemrxiv.12611438.v1
 
Category: Catalysis
,
Working Paper
, Title:

Divergent Photocatalytic Reactions of α-Ketoesters Under Triplet Sensitization and Photoredox Conditions

, Authors: Jian Zheng, Xiao Dong, Tehshik Yoon
Posted
Jul 06, 2020
10.26434/chemrxiv.12611459.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer Nsp16/nsp10 Bound to the Cofactor SAM

, Authors: Md Fulbabu Sk, Nisha Amarnath Jonniya, Rajarshi Roy, Sayan Poddar, Parimal Kar
Posted
Jul 06, 2020
10.26434/chemrxiv.12608795.v1
 
Category: Materials Science
,
Working Paper
, Title:

How alginate properties influence in situ internal gelation in Crosslinked Alginate Microcapsules (CLAMs) formed by spray drying

, Authors: Tina Jeoh, Dana E. Wong, Scott Strobel, Kevin Hudnall, Nadia Pereira, Kyle Williams, Benjamin Arbaugh, Julia Cunniffe, Herbert Scher
Posted
Jul 06, 2020
10.26434/chemrxiv.12611057.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Revealing Hidden Debottlenecking Potential in Flare Systems on Offshore Facilities Using Dynamic Simulations -- a Preliminary Investigation

, Authors: Ana Xiao Outomuro Somozas, Rudi P. Nielsen, Marco Maschietti, Anders Andreasen
Posted
Jul 06, 2020
10.26434/chemrxiv.12133023.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Potential Zeolites Related to Faujasite (FAU): Structures and Energetics.

, Authors: Olaf Delgado Friedrichs, Martin D. Foster, Michael O'Keeffe, Michael Treacy
Posted
Jul 06, 2020
10.26434/chemrxiv.12609896.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electroreduction of CO2 to Formate with Low Overpotential Using Cobalt Pyridine Thiolate Complexes

, Authors: Subal Dey, Tanya K. Todorova, Marc Fontecave, Victor Mougel
Posted
Jul 06, 2020
10.26434/chemrxiv.12612191.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamic Chiral Cyclohexanohemicucurbit[12]uril

, Authors: Kamini A. Mishra, Jasper Adamson, Mario Öeren, Sandra Kaabel, Maria Fomitšenko, Riina Aav
Posted
Jul 06, 2020
10.26434/chemrxiv.12612026.v1
 
Category: Materials Science
,
Working Paper
, Title:

Bright AIE Nanoparticles for Two-Photon Imaging and Localized Compound Therapy of Cancers.pdf

, Authors: Ying Li, Rongbing Tang, Xiaoyan Liu, Junyi Gong, Zujin Zhao, Zonghai Sheng, Jiangjiang Zhang, Xuanyu Li, Guangle Niu, Ryan Tsz Kin Kwok, Wenfu Zheng, Xingyu Jiang, Ben Zhong Tang
Posted
Jul 06, 2020
10.26434/chemrxiv.12609977.v1
 
Category: Materials Science
,
Working Paper
, Title:

Patient-Derived Microvesicles/AIE Luminogen Hybrid System for Personalized Sonodynamic Cancer Therapy in Patient-Derived Xenograft Models

, Authors: Daoming Zhu, Zheng Zheng, Meng Suo, zeming liu, Yanhong Duo, Ben Zhong Tang
Posted
Jul 06, 2020
10.26434/chemrxiv.12609956.v1
 
Category: Energy
,
Working Paper
, Title:

First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

, Authors: Julius Koettgen, Christopher Bartel, Jimmy-Xuan Shen, Kristin Persson, Gerbrand Ceder
Posted
Jul 06, 2020
10.26434/chemrxiv.12612278.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fatty Acid Sentinels as Covalently Bound Randomization Standards for Triacylglycerol (TAG) Quantitative Analysis

, Authors: DongHao Wang, Zhen Wang, Secilia Martinez, Herbert Tobias, Tom Brenna
Posted
Jul 06, 2020
10.26434/chemrxiv.12606068.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Radiation Reduction of Carbon Dioxide: A New Chemical Industry?

, Authors: Peter Livingston
Posted
Jul 06, 2020
10.26434/chemrxiv.12609815.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Basis Set Extrapolations for Density Functional Theory

, Authors: Peter Kraus
Posted
Jul 06, 2020
10.26434/chemrxiv.12552998.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

, Authors: Maxim Ivanov, Felix Bangerter, Paweł Wójcik, Anna I. Krylov
Posted
Jul 06, 2020
10.26434/chemrxiv.12567995.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Non-Linear Analysis of Bubbling Fluidized Beds

, Authors: Avinash Vaidheeswaran, Steven Rowan
Posted
Jul 06, 2020
10.26434/chemrxiv.12575945.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

, Authors: Jan Řezáč
Posted
Jul 06, 2020
10.26434/chemrxiv.12587537.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Homochirality Is Originated from Handedness of Helices

, Authors: Shubin Liu
Posted
Jul 06, 2020
10.26434/chemrxiv.12605309.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Crystal structure and non-hydrostatic stress-induced phase transition of urotropine under high pressure

, Authors: Piotr Gunka, Anna Olejniczak, Samuele Fanetti, Roberto Bini, Ines E. Collings, Volodymyr Svitlyk, Kamil F. Dziubek
Posted
Jul 06, 2020
10.26434/chemrxiv.12103233.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine Learning to Reduce Reaction Optimization Lead Time – Proof of Concept with Suzuki, Negishi and Buchwald-Hartwig Cross-Coupling Reactions

, Authors: Fernando Huerta, Samuel Hallinder, Alexander Minidis
Posted
Jul 07, 2020
10.26434/chemrxiv.12613214.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Principles for Self-Assembly of Cyanine Dyes into 2-Dimensional Excitonic Aggregates Across the Visible and Near-Infrared

, Authors: Arundhati Deshmukh, Austin Bailey, Leandra Forte, Xingyu Shen, Niklas Geue, Ellen Sletten, Justin Caram
Posted
Jul 07, 2020
10.26434/chemrxiv.12609398.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods

, Authors: Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón
Posted
Jul 07, 2020
10.26434/chemrxiv.12501734.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ag(I)/TiO2-Photocatalyzed N-Methylation of Amino Acids with Methanol

, Authors: Yuna Morioka, Ivven Huang, Susumu Saito, Hiroshi Naka
Posted
Jul 07, 2020
10.26434/chemrxiv.12588266.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Isogonal Weavings on the Sphere: Knots, Links, Polycatenanes

, Authors: Michael O'Keeffe, Michael Treacy
Posted
Jul 07, 2020
10.26434/chemrxiv.12616268.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis and In-Depth Characterization of Ga-Based Structured Catalysts: Enhancing Glycerol Conversion

, Authors: Alvise Vivian, Loraine Soumoy, Luca Fusaro, Pierre Louette, Alexandre Felten, Sonia Fiorilli, Damien Debecker, Carmela Aprile
Posted
Jul 07, 2020
10.26434/chemrxiv.12612926.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

DABN Borazabicycles: Formation from MIDA Boronates and Synthetic Utility

, Authors: Sherif James Kaldas, chieh-hung tien, Gabriel dos Passos Gomes, Stephanie Meyer, martynas sirvinskas, Hayden Foy, Travis Dudding, Andrei Yudin
Posted
Jul 07, 2020
10.26434/chemrxiv.12605642.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Novel Enzyme-Triggered Domino Reaction Producing Fluorescent Quinoxalin-2(1H)-One-Based Heterocycles

, Authors: Garance Dejouy, Kevin Renault, Quentin Bonnin, Arnaud Chevalier, Cédric Michaudet, Michel Picquet, Ibai E. Valverde, Anthony ROMIEU
Posted
Jul 07, 2020
10.26434/chemrxiv.12613862.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

, Authors: Ruslan N. Tazhigulov, Justin Provazza, David Coker, Ksenia B. Bravaya
Posted
Jul 07, 2020
10.26434/chemrxiv.12613865.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Semisynthetic Analogs of the Antibiotic Fidaxomicin – Design, Synthesis, and Biological Evaluation

, Authors: Andrea Dorst, Regina Berg, Christoph Gertzen, Daniel Schäfle, katja zerbe, myriam gwerder, Simon Schnell, Peter Sander, Holger Gohlke, Karl Gademann
Posted
Jul 07, 2020
10.26434/chemrxiv.12613823.v1
 
Category: Materials Science
,
Working Paper
, Title:

Thioether-Linked Azobenzene-Based Liquid Crystal Dimers Exhibiting the Twist-Bend Nematic Phase over a Wide Temperature Range

, Authors: Yuki Arakawa, Kenta Komatsu, Yuko Ishida, Hideto Tsuji
Posted
Jul 07, 2020
10.26434/chemrxiv.12617012.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Chemical Probe for Dark Kinase STK17B Derives its Potency and High Selectivity Through a Unique P-loop Conformation

, Authors: Alfredo Picado, Apirat Chaikuad, Carrow Wells, Safal Shrestha, William Zuercher, Julie E. Pickett, Frank Kwarcinski, Parvathi Sinha, Chandi de Silva, Reena Zutshi, Shubin Liu, Natarajan Kannan, Stefan Knapp, David Drewry, Tim Willson
Posted
Jul 07, 2020
10.26434/chemrxiv.12616178.v1
 
Category: Energy
,
Working Paper
, Title:

Universal Battery Performance and Degradation Model for Electric Aircraft

, Authors: Alexander Bills, Shashank Sripad, William Leif Fredericks, Matthew Guttenberg, Devin Charles, Evan Frank, Venkatasubramanian Viswanathan
Posted
Jul 08, 2020
10.26434/chemrxiv.12616169.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Switchable Supracolloidal 3D DNA Origami Nanotubes Mediated through Fuel/Antifuel Reactions

, Authors: Andreas Walther, Saskia Groeer
Posted
Jul 08, 2020
10.26434/chemrxiv.12619778.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exchange Spin Coupling from Gaussian Process Regression

, Authors: Marc Philipp Bahlke, Natnael Mogos, Jonny Proppe, Carmen Herrmann
Posted
Jul 08, 2020
10.26434/chemrxiv.12589541.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In Operando Detection of the Physical Properties Change of the Interfacial Electrolyte during Li-Metal Electrode Reaction by Atomic Force Microscopy

, Authors: Mitsunori Kitta
Posted
Jul 08, 2020
10.26434/chemrxiv.12616793.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Layer-by-Layer Structural Identification of 2D Ruddlesden-Popper Hybrid Lead Iodide Perovskites by Solid-State NMR Spectroscopy

, Authors: Jeongjae Lee, Woocheol Lee, Keehoon Kang, Takhee Lee, Sung Keun Lee
Posted
Jul 08, 2020
10.26434/chemrxiv.12618998.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Engineering Micromechanics of Soft Porous Crystals for Negative Gas Adsorption

, Authors: Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, Sebastian Ehrling, Paul Iacomi, Daniel D. Többens, Dirk Wallacher, Manfred S. Weiss, Bin Zheng, Pascal G. Yot, Guillaume Maurin, Philip L. Llewellyn, François-Xavier Coudert, Stefan Kaskel
Posted
Jul 08, 2020
10.26434/chemrxiv.12619064.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Manganese-Catalyzed Ammonia Oxidation into Dinitrogen

, Authors: Hiroki Toda, Kazunari Nakajima, Ken Sakata, Yoshiaki Nishibayashi
Posted
Jul 08, 2020
10.26434/chemrxiv.12619376.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

High-Temperature-Induced Phase Transitions in Honeycomb Layered Oxides A2Ni2TeO6 (A = Na, K)

, Authors: Josef Rizell, Godwill Mbiti Kanyolo, Titus Masese, Yasmine Sassa, Zhen-Dong Huang
Posted
Jul 08, 2020
10.26434/chemrxiv.12619883.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

PySHS : A Python Open Source Software For Second Harmonic Scattering

, Authors: Lotfi Boudjema, Hanna Aarrass, Marwa assaf, marie morille, Gaelle Martin-Gassin, Pierre-marie Gassin
Posted
Jul 08, 2020
10.26434/chemrxiv.12620072.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Potential role of Procyanidin as a Therapeutic Agent against SARS-CoV-2: A Text Mining, Molecular Docking and Molecular Dynamics Simulation Approach

, Authors: Nikhil Maroli, Balu Bhasuran, Jeyakumar Natarajan, Ponmalai Kolandaivel
Posted
Jul 08, 2020
10.26434/chemrxiv.12579599.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High Pressure High Temperature Synthesis of Highly Boron Doped Diamond Microparticles and Porous Electrodes for Electrochemical Applications

, Authors: Georgia Wood, Mark Newton, Viacheslav Shkirskiy, Patrick R. Unwin, Julie Macpherson, Mark Munday, Carmen Walters
Posted
Jul 08, 2020
10.26434/chemrxiv.12619697.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method

, Authors: Milan Sencanski, Vladimir Perovic, Snezana Pajovic, Miroslav Adzic, Slobodan Paessler, Sanja Glisic
Posted
Jul 08, 2020
10.26434/chemrxiv.12248561.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Swarm-CG: Automatic Parametrization of Bonded Terms in Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

, Authors: Charly Empereur-mot, Luca Pesce, Davide Bochicchio, Claudio Perego, Giovanni M. Pavan
Posted
Jul 08, 2020
10.26434/chemrxiv.12613427.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of Unsymmetrical Sulfamides and Polysulfamides Via SuFEx Click Chemistry

, Authors: Ryan Kulow, Jiun Wei Wu, Cheoljae Kim, Quentin Michaudel
Posted
Jul 08, 2020
10.26434/chemrxiv.12620543.v1
 
Category: Catalysis
,
Working Paper
, Title:

Organic Photoredox-Catalyzed Cycloadditions Under Single-Chain Polymer Confinement

, Authors: Jacob Piane, Lauren Chamberlain, Lucas T. Alameda, Ashley Hoover, Elizabeth Elacqua
Posted
Jul 08, 2020
10.26434/chemrxiv.12622307.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Induced Dearomatization via [2+2] Cycloaddition or 1,5-Hydrogen Atom Transfer: Regulating Reaction Pathways of Diradicals on Excited States

, Authors: Shu-Li You, Min Zhu, Xiao Zhang, Chao Zheng
Posted
Jul 08, 2020
10.26434/chemrxiv.12623504.v1
 
Category: Materials Science
,
Working Paper
, Title:

Halogen Bonding to the Azulene Pi-System: Cocrystal Design of Pleochroism

, Authors: Jogirdas Vainauskas, Filip Topic, Oleksandr S. Bushuyev, Christopher J. Barrett, Tomislav Friscic
Posted
Jul 08, 2020
10.26434/chemrxiv.12620087.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Triptycene-based Three-Dimensional Covalent Organic Frameworks with stp Topology of Honeycomb Structure

, Authors: Yuancheng Wang, Chenyu Wu, Wenjia Sun, Qingyan Pan, Wenbo Hao, Hui Liu, Jing Sun, Zhibo Li, Junliang Sun, Yingjie Zhao
Posted
Jul 08, 2020
10.26434/chemrxiv.12623861.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces

, Authors: Arihant Bhandari, Lucian Anton, Jacek Dziedzic, Chao Peng, Denis Kramer, Chris-Kriton Skylaris
Posted
Jul 09, 2020
10.26434/chemrxiv.12623885.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nucleation and Structural Identification in Gold Particles of High Aspect Ratios Developed through Mechanistic Approach

, Authors: Mubarak Ali, I-Nan Lin
Posted
Jul 09, 2020
10.26434/chemrxiv.11475300.v4
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Development and Application of High-Precision Algorithm for Non-Target Identification of Organohalogens Based on Ultrahigh-Resolution Mass Spectrometry

, Authors: Qing-Long Fu, Manabu Fujii, Eunsang Kwon
Posted
Jul 09, 2020
10.26434/chemrxiv.12624422.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 3-Alkyl-6-Methyl-1,2,4,5-Tetrazines via a Sonogashira-Type Cross-Coupling Reaction

, Authors: Dominique Forson, Xavier Verdaguer, Lluís Ribas de Pouplana, Antoni Riera, Enric Ros, Amparo Prades, Jacqueline Smyth
Posted
Jul 09, 2020
10.26434/chemrxiv.12620489.v1
 
Category: Catalysis
,
Working Paper
, Title:

Visible Light-Enabled Paternò-Büchi Reaction via Triplet Energy Transfer for the Synthesis of Oxetanes

, Authors: Katie Rykaczewski, Corinna Schindler
Posted
Jul 09, 2020
10.26434/chemrxiv.12606377.v2
 
Category: Catalysis
,
Working Paper
, Title:

Palladium-Catalyzed Carboformylation Enabled by a Molecular Shuffling Process

, Authors: Yong Ho Lee, Elliott Denton, Bill Morandi
Posted
Jul 09, 2020
10.26434/chemrxiv.12624869.v1
 
Category: Catalysis
,
Working Paper
, Title:

Terphenyl(bisamino)phosphines: Electron-rich Ligands for Gold-Catalysis

, Authors: Jan-Erik Siewert, André Schumann, Malte Fischer, Christoph Schmidt, Christian Hering-Junghans
Posted
Jul 09, 2020
10.26434/chemrxiv.12624965.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optimal Anchoring of a Urea-based Foldamer Inhibitor of ASF1 Histone Chaperone Through Backbone Plasticity

, Authors: Johanne Mbianda, May Bakail, Christophe André, Gwenaëlle Moal, Marie E. Perrin, Raphaël Guerois, François Becher, Pierre Legrand, Seydou Traore, Céline Douat, Gilles GUICHARD, Francoise OCHSENBEIN
Posted
Jul 09, 2020
10.26434/chemrxiv.12624722.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Direct Plasmonic Detection of Circulating RAS Mutated DNA in Colorectal Cancer Patients

, Authors: Roberta D’Agata, Noemi Bellassai, Matteo Allegretti, Andrea Rozzi, Saša Korom, Alex Manicardi, Elisa Melucci, Edoardo Pescarmona, Roberto Corradini, Patrizio Giacomini, Giuseppe Spoto
Posted
Jul 09, 2020
10.26434/chemrxiv.12625439.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Ru(II)Porphyrinate-Based Molecular Nanoreactor with Unusual Coordinative Properties and Extraordinary Chemical Selectivity in N–H Bond Carbene Insertion Reactions

, Authors: Liniquer A. Fontana, Marlon P. Almeida, Arthur F. P. Alcântara, Vitor H. Rigolin, Marcos Antônio Ribeiro, Wdeson P. Barros, Jackson Megiatto
Posted
Jul 09, 2020
10.26434/chemrxiv.12625772.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prioritization of Potential Drugs Targeting the SARS-CoV-2 Main Protease

, Authors: Yanjin Li, Yu Zhang, Yikai Han, Tengfei Zhang, Ranran Du
Posted
Jul 09, 2020
10.26434/chemrxiv.12629858.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results

, Authors: Michael Johnston, Andrew Duff, Richard L. Anderson, William Swope
Posted
Jul 09, 2020
10.26434/chemrxiv.12630230.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Combination of Ivermectin and Doxycycline Possibly Blocks the Viral Entry and Modulate the Innate Immune Response in COVID-19 Patients

, Authors: Dharmendra Kumar Maurya
Posted
Jul 09, 2020
10.26434/chemrxiv.12630539.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Versatile Spectroelectrochemical Cell for in Situ Experiments: Development, Applications and Electrochemical Behavior

, Authors: José L. Bott-Neto, Marta V.F. Rodrigues, Mariana C. Silva, Evaldo Batista Carneiro Neto, Gabriel Wosiak, Junior C. Mauricio, Ernesto C. Pereira, Santiago J. A. Figueroa, Pablo Fernández
Posted
Jul 10, 2020
10.26434/chemrxiv.12631034.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Single-Site Binding of Pyrene to Poly(ester-Imide)s Incorporating Long Spacer Units: Prediction of NMR Resonance-Patterns from a Fractal Model

, Authors: Marcus Knappert, Tianqi Jin, Scott D. Midgley, Guanglu Wu, Oren Scherman, Ricardo Grau-crespo, Howard Colquhoun
Posted
Jul 10, 2020
10.26434/chemrxiv.11836251.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Adaptive Evolution of Peptide Inhibitors for Mutating SARS-CoV-2

, Authors: Parth Chaturvedi, Yanxiao Han, Petr Kral, Lela Vukovic
Posted
Jul 10, 2020
10.26434/chemrxiv.12622667.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

, Authors: Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, J. Guerrero Sánchez
Posted
Jul 10, 2020
10.26434/chemrxiv.12593381.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Identical Anomalous Raman Relaxation Exponent in a Family of Single Ion Magnets: Towards Reliable Raman Relaxation Determination?

, Authors: Gabriela Handzlik, Michał Magott, Mirosław Arczyński, Alena M. Sheveleva, Floriana Tuna, Stanisław Baran, Dawid Pinkowicz
Posted
Jul 10, 2020
10.26434/chemrxiv.12631256.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Copper Nanowire Array as Highly Selective Electrochemical Sensor of Nitrate Ions in Water

, Authors: Bernardo Patella, Roberta Russo, Alan O'Riordan, Giuseppe Aiello, Carmelo Sunseri, Rosslinda Inguanta
Posted
Jul 10, 2020
10.26434/chemrxiv.12631610.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reagent Free Electrochemical-Based Detection of Silver Ions at Interdigitated Micro Electrodes Using in Situ pH Control

, Authors: Luiza Adela Wasiewska, Ian Seymour, Bernardo Patella, Catherine Burgess, Geraldine Duffy, Alan O'Riordan
Posted
Jul 10, 2020
10.26434/chemrxiv.12631727.v1
 
Category: Materials Science
,
Working Paper
, Title:

Highly Luminescent Silver-Based MOFs: Scalable Eco-Friendly Synthesis Paving the Way for Photonics Sensors and Electroluminescent Devices

, Authors: Mario Gutierrez, Cristina Martín, Barbara Souza, Mark Van der Auweraer, Johan Hofkens, Jin-Chong Tan
Posted
Jul 10, 2020
10.26434/chemrxiv.12631994.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Real-time Detection and Tandem Mass Spectrometry of Secondary Organic Aerosols with a Quadrupole Ion Trap

, Authors: G. Asher Newsome, Elias P. Rosen, Richard M. Kamens, Gary L. Glish
Posted
Jul 10, 2020
10.26434/chemrxiv.12633836.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Coupling 193 nm Ultraviolet Photodissociation and Ion Mobility for Sequence Characterization of Conformationally-Selected Peptides

, Authors: Alyssa Stiving, Sophie Harvey, Benjamin J. Jones, Bruno Bellina, Jeffery Brown, Perdita E. Barran, Vicki Wysocki
Posted
Jul 10, 2020
10.26434/chemrxiv.12636668.v1
 
Category: Materials Science
,
Working Paper
, Title:

Durability of Mo-Ni Intermetallic Compounds in the Hydrogen Evolution Reaction

, Authors: Leonard Rößner, Holger Schwarz, Igor Veremchuk, Ridha Zerdoumi, Thomas Seyller, Marc Armbrüster
Posted
Jul 13, 2020
10.26434/chemrxiv.12639032.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

, Authors: CAIO FIRME
Posted
Jul 13, 2020
10.26434/chemrxiv.12639071.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Docking Studies of Usnic Acid and Sodium Usnate on SARS CoV-2 Main Protease and Spike Protein RBD

, Authors: Roopa Guthappa
Posted
Jul 13, 2020
10.26434/chemrxiv.12638906.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Studies to Identify Potential Main Protease Inhibitors for SARS-CoV-2

, Authors: M. Elizabeth Sobhia, Ketan Ghosh, Srikanth Sivangula, Harmanpreet Singh, Siva Kumar
Posted
Jul 13, 2020
10.26434/chemrxiv.12593765.v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemically Induced In-Situ Generated Co(OH)2 Nanoplates to Promote the Volmer Process Toward Efficient Alkaline Hydrogen Evolution Reaction

, Authors: Hong Liu, Jian-Jun Wang, Li-Wen Jiang, Yuan Huang, Bing Bing Chen, Jian-Qiu Zhou
Posted
Jul 13, 2020
10.26434/chemrxiv.12636974.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

SARS-CoV-2 Nucleocapsid Assembly Inhibitors: Repurposing Antiviral and Antimicrobial Drugs Targeting Nucleocapsid-RNA Interaction

, Authors: Debica Mukherjee, UPASANA RAY
Posted
Jul 13, 2020
10.26434/chemrxiv.12587336.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structure and 3D-3D Topotactic Transformation of the Aluminophosphate Molecular Sieve PST-5 and Its Implication in New Zeolite Structure Generation

, Authors: Zhehao Huang, Seungwan Seo, Jiho Shin, Bin Wang, Rob Bell, Suk Bong Hong, Xiaodong Zou
Posted
Jul 13, 2020
10.26434/chemrxiv.12471644.v3
 
Category: Materials Science
,
Working Paper
, Title:

Direct Epitaxial Nanometer-Thin InN of High Structural Quality on 4H-SiC by Atomic Layer Deposition

, Authors: Chih-Wei Hsu, Petro Deminskyi, Ivan Martinovic, Ivan G. Ivanov, Justinas Palisaitis, Henrik Pedersen
Posted
Jul 13, 2020
10.26434/chemrxiv.12357284.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Flooded by Success: On the Role of Electrode Wettability in CO2 Electrolyzers That Generate Liquid Products

, Authors: McLain Leonard, Michael Orella, Nick Aiello, Yuriy Román-Leshkov, Antoni Forner-Cuenca, Fikile Brushett
Posted
Jul 13, 2020
10.26434/chemrxiv.11987541.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units

, Authors: Loukas Kollias, David Cantu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Matteo Salvalaglio
Posted
Jul 13, 2020
10.26434/chemrxiv.9947228.v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

, Authors: Enric Petrus, Mireia Segado, Carles Bo
Posted
Jul 13, 2020
10.26434/chemrxiv.12639269.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

, Authors: Rebecca Gieseking
Posted
Jul 13, 2020
10.26434/chemrxiv.12639974.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Supercritical Fluid Extraction Enhances Discovery of Secondary Metabolites from Myxobacteria

, Authors: Chantal Bader, Markus Neuber, Fabian Panter, Daniel Krug, Rolf Müller
Posted
Jul 13, 2020
10.26434/chemrxiv.12640073.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Automated Design of Macrocycles for Therapeutic Applications: from Small Molecules to Peptides and Proteins

, Authors: Daniel Sindhikara, Michael Wagner, Paraskevi Gkeka, Stefan Guessregen, Garima Tiwari, Gerhard Hessler, Engin Yapici, Ziyu Li, Andreas Evers
Posted
Jul 13, 2020
10.26434/chemrxiv.12640781.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Traceless Click-Assisted Native Chemical Ligation Enabled by Protecting Dibenzocyclooctyne from Acid-Mediated Rearrangement with Copper(I)

, Authors: Patrick Erickson, James Fulcher, Michael Kay
Posted
Jul 13, 2020
10.26434/chemrxiv.12642779.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfonamide Directivity Enables Ni-Catalyzed 1,2-Diarylation of Diverse Alkenyl Amines

, Authors: Omar Apolinar, Van Tran, Michael A. Schmidt, Joseph Derosa, Keary Engle
Posted
Jul 13, 2020
10.26434/chemrxiv.12642803.v1
 
Category: Materials Science
,
Working Paper
, Title:

Stabilizing Tin Anodes in Sodium-Ion Batteries by Alloying with Silicon

, Authors: Sayed Youssef Sayed, W. Peter Kalisvaart, Brian Olsen, Erik Luber, Jillian Buriak
Posted
Jul 13, 2020
10.26434/chemrxiv.12642956.v1
 
Category: Materials Science
,
Working Paper
, Title:

Rapid High Resolution Visible Light 3D Printing

, Authors: Dowon Ahn, Lynn Stevens, Kevin Zhou, Zachariah Page
Posted
Jul 13, 2020
10.26434/chemrxiv.12644126.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Inter- and Intramolecular Aryl-Aryl-Interactions in Partially Fluorinated Ethylenedioxy-Bridged Bisarenes

, Authors: Jan-Henrik Weddeling, Yury Vishnevskiy, Beate Neumann, Hans-Georg Stammler, Norbert W. Mitzel
Posted
Jul 13, 2020
10.26434/chemrxiv.12643154.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biomimetic Design of a Robustly Stabilized Folded State Enabling Seed-Initiated Helical Supramolecular Polymerization Under Microfluidic Mixing

, Authors: Soichiro Ogi, Aiko Takamatsu, Kentaro Matsumoto, Shigehiro Yamaguchi
Posted
Jul 13, 2020
10.26434/chemrxiv.12643166.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Single-Component White Light Emitting CdSexSy Alloy Nanocrystals Through Phosphine-Free Route

, Authors: Shilpi Jaiswal, Jyotsana Pathak, Abhijit Patra
Posted
Jul 13, 2020
10.26434/chemrxiv.12643475.v1
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of Chiral Amines via Biocatalytic Carbene N—H Insertion

, Authors: Viktoria Steck, Daniela Maria Carminati, Nathan R. Johnson, Rudi Fasan
Posted
Jul 13, 2020
10.26434/chemrxiv.12643940.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

General Synthesis of Cyclopropanols via Organometallic Addition to 1-Sulfonylcyclopropanols as Cyclopropanone Precursors

, Authors: Roger Machín Rivera, Yujin Jang, Christopher M. Poteat, Vincent Lindsay
Posted
Jul 13, 2020
10.26434/chemrxiv.12644153.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Genetically Encoded Fragment-Based Discovery (GE-FBD) from Phage-Displayed Macrocyclic Libraries with Genetically-Encoded Unnatural Pharmacophores

, Authors: ARUNIKA EKANAYAKE, Lena Sobze, Jihea Youk, Nicholas J. Bennett, Raja Mukherjee, Atul Bhardwaj, Frank Wuest, Ratmir Derda
Posted
Jul 13, 2020
10.26434/chemrxiv.12644225.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fucosylated Ubiquitin and Orthogonally Glycosylated Mutant A28C: Conceptually New Ligands for Burkholderia Ambifaria Lectin (BambL)†

, Authors: Cristina Nativi, Sakonwan Kuhaudomlarp, Linda Cerofolini, Sabrina Santarsia, Emilie Gillon, Silvia Fallarini, Grazia Lombardi, Maxime Denis, Stefano Giuntini, Carolina Valori, Marco Fragai, Anne Imberty, Alessandro Dondoni
Posted
Jul 14, 2020
10.26434/chemrxiv.12645233.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Natural Orbital Branching Scheme for Time Dependent Density Functional Theory Nonadiabatic Simulations

, Authors: Lin-Wang Wang
Posted
Jul 14, 2020
10.26434/chemrxiv.12645356.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Born Model Can Accurately Describe Electrostatic Ion Solvation.

, Authors: Timothy Duignan, Xiu Song Zhao
Posted
Jul 14, 2020
10.26434/chemrxiv.12645596.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring the Use of Gas Chromatography Coupled to Chemical Ionization Mass Spectrometry (GC-CI-MS) for Stable Isotope Labelling in Metabolomics

, Authors: Jordi Capellades, Alexandra Junza, Sara Samino, Maria Vinaixa, Oscar Yanes
Posted
Jul 14, 2020
10.26434/chemrxiv.12646244.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Real-Time Highly-Sensitive Protein Quantification Through On-Chip Chemiluminescence

, Authors: Hoi Kei Chiu, Tadas Kartanas, Sean R. A. Devenish, Kadi Saar, Carina Mouritsen Luxhøj, Tuomas Knowles
Posted
Jul 14, 2020
10.26434/chemrxiv.12646376.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

, Authors: Christopher Zhou, William Grumbles, Thomas Cundari
Posted
Jul 14, 2020
10.26434/chemrxiv.12646772.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

, Authors: Romain Gaillac, Pluton Pullumbi, Thomas Bennett, François-Xavier Coudert
Posted
Jul 14, 2020
10.26434/chemrxiv.12647006.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies

, Authors: sambit kumar das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
Posted
Jul 14, 2020
10.26434/chemrxiv.12647033.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanisms of Drug Solubilization by Polar Lipids in Biorelevant Media

, Authors: Vladimir Katev, Zahari Vinarov, Slavka S. Tcholakova
Posted
Jul 14, 2020
10.26434/chemrxiv.12649145.v1
 
Category: Materials Science
,
Working Paper
, Title:

Robust Supramolecular Nano-Tunnels Built from Molecular Bricks

, Authors: Peifa Wei, Zheng Zheng, Junyi Gong, Jun Zhang, Herman H.-Y. Sung, Ian Duncan Williams, Jacky W. Y. Lam, Ben Zhong Tang
Posted
Jul 14, 2020
10.26434/chemrxiv.12646919.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis

, Authors: Somesh Mohapatra, Nina Hartrampf, Mackenzie Poskus, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute
Posted
Jul 14, 2020
10.26434/chemrxiv.12649343.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Characterization and Photophysical Properties of a New 2,5-Di(aryl)phosphole Derivative and Their Trigonal Copper-Phosphole Complexes

, Authors: Neskarlys Rios, Franmerly Fuentes, Juan Manuel Garcia Garfido, Yomaira Otero
Posted
Jul 14, 2020
10.26434/chemrxiv.12649586.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Peritectic Phase Transition of Benzene and Acetonitrile and Formation of a Cocrystal Relevant to Titan, Saturn’s Icy Moon

, Authors: Christina McConville, Yunwen Tao, hayden evans, Benjamin A. Trump, Jonathan B Lefton, Wenqian Xu, Andrey Yakovenko, Elfi Kraka, Craig M. Brown, Tomce Runcevski
Posted
Jul 14, 2020
10.26434/chemrxiv.12651017.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sensitive and Selective Detection of DNA Fragments Associated with Ganoderma Boninense by DNA-Nanoparticle Conjugate Hybridisation

, Authors: Ekta Rani, Siti Akhtar Mohshim, Nor Hidayat Yusof, Muhammad Zamharir Ahmad, Royston Goodacre, Shahrul Ainliah Alang Ahmad, Lu Shin Wong
Posted
Jul 14, 2020
10.26434/chemrxiv.9248825.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Polymer-Based Chemical Nose Systems for Optical Pattern Recognition of Gut Microbiota

, Authors: Shunsuke Tomita, Hiroyuki Kusada, Naoshi Kojima, Sayaka Ishihara, Koyomi Miyazaki, Hideyuki Tamaki, Ryoji Kurita
Posted
Jul 14, 2020
10.26434/chemrxiv.12649826.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

CO2-Enabled Cyanohydrin Synthesis and Facile Homologation Reactions

, Authors: Martin Juhl, Allan Petersen, JIWOONG LEE
Posted
Jul 15, 2020
10.26434/chemrxiv.12652361.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Putative Plant Based Antiviral Compounds to Fight Against SARS-CoV-2 Infection

, Authors: Sujit Kumar Mishra, Rajguru Rajesh Raman Mishra, Saumya Dash, Jogeswar Panigrahi
Posted
Jul 15, 2020
10.26434/chemrxiv.12646613.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Activity-Based Sensing with a Metal-Directed Acyl Imidazole Strategy Reveals Cell Type-Dependent Pools of Labile Brain Copper

, Authors: Sumin Lee, Yik Sham Clive Chung, Pei Liu, Laura Craciun, Yuki Nishikawa, Kevin Bruemmer, Itaru Hamachi, Kaoru Saijo, Evan Miller, Christopher Chang
Posted
Jul 15, 2020
10.26434/chemrxiv.12649013.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug Repurposing Commonly Against Dengue Virus Capsid and SARS-CoV-2 Nucleocapsid: An in Silico Approach

, Authors: Debica Mukherjee, Rupesh Roy, UPASANA RAY
Posted
Jul 15, 2020
10.26434/chemrxiv.12611861.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

, Authors: Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong
Posted
Jul 15, 2020
10.26434/chemrxiv.12241784.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Dual-Fluorophore Sensor Approach for Ratiometric Fluorescence Imaging of Potassium in Living Cells

, Authors: Zeming Wang, Tyler C. Detomasi, Christopher Chang
Posted
Jul 15, 2020
10.26434/chemrxiv.12649730.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Finding the Next Superhard Material through Ensemble Learning

, Authors: Ziyan Zhang, Aria Mansouri Tehrani, Anton Oliynyk, Blake Day, Jakoah Brgoch
Posted
Jul 15, 2020
10.26434/chemrxiv.12652934.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Screening of Potent Bioactive Compounds from Honey Bee Products Against COVID-19 Target Enzymes

, Authors: Moataz A. Shaldam, Galal Yahya, Nashwa H. Mohamed, Mohamed M. Abdel-Daim, Yahya Al Naggar
Posted
Jul 15, 2020
10.26434/chemrxiv.12644102.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Perovskite Oxides as Electrocatalyst for Glycerol Oxidation.

, Authors: Patrícia Santiago, Carlos C. Lima, José L. Bott-Neto, Pablo Fernández, Camilo A. Angelucci, Janaina Souza-Garcia
Posted
Jul 15, 2020
10.26434/chemrxiv.12654536.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fc-Binding Antibody-Recruiting Molecules Targeting Prostate-Specific Membrane Antigen: Defucosylation of Antibody for Efficacy Improvement

, Authors: Koichi Sasaki, Minori Harada, Takuma Yoshikawa, Hiroshi Tagawa, Yui Harada, Yoshikazu Yonemitsu, Taka-aki Ryujin, Akihiro Kishimura, Takeshi Mori, Yoshiki Katayama
Posted
Jul 15, 2020
10.26434/chemrxiv.12654602.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ligand-Controlled Regiodivergence in Nickel-Catalyzed Hydroarylation and Hydroalkenylation of Alkenyl Carboxylic Acids

, Authors: Zi-Qi Li, Yue Fu, Ruohan Deng, Van Tran, Yang Gao, Peng Liu, Keary Engle
Posted
Jul 15, 2020
10.26434/chemrxiv.12650009.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhancing Glycan Stability via Site-Selective Fluorination: Modulating Substrate Orientation by Molecular Design.

, Authors: Alexander Axer, Ravindra P. Jumde, Sebastian Adam, Andreas Faust, Michael Schäfers, Manfred Fobker, Jesko Koehnke, Anna K.H. Hirsch, Ryan Gilmour
Posted
Jul 15, 2020
10.26434/chemrxiv.12656210.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Drug Repurposing Studies on the ACE2-Spike (RBD) Interface of SARS-CoV-2

, Authors: Vinod Jani, Shruti Koulgi, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi
Posted
Jul 16, 2020
10.26434/chemrxiv.12652832.v2
 
Category: Materials Science
,
Working Paper
, Title:

Local Crystallinity in Twisted Cellulose Nanofibers

, Authors: Tom Willhammar, Kazuho Daicho, Duncan Johnstone, Kayoko Kobayashi, Yingxin Liu, Paul A. Midgley, Lennart Bergström, Tsuguyuki Saito
Posted
Jul 16, 2020
10.26434/chemrxiv.12639686.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations

, Authors: Junjie Zou, Jian Yin, Lei Fang, Mingjun Yang, Tianyuan Wang, Weikun Wu, Michael A. Bellucci, Peiyu Zhang
Posted
Jul 16, 2020
10.26434/chemrxiv.11902623.v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Merging Shuttle Reactions and Paired Electrolysis: E-Shuttle Unlocks Reversible Halogenations

, Authors: Xichang Dong, Johannes L. Röckl, Siegfried R. Waldvogel, Bill Morandi
Posted
Jul 16, 2020
10.26434/chemrxiv.12639215.v2
 
Category: Catalysis
,
Working Paper
, Title:

Reverse Polarity Reductive Functionalization of Tertiary Amides via a Dual Iridium Catalyzed Hydrosilylation & SET Strategy

, Authors: Tatiana Rogova, Pablo Gabriel, Stamatia Zavitsanou, Jamie Leitch, Fernanda Duarte, Darren J. Dixon
Posted
Jul 16, 2020
10.26434/chemrxiv.12657410.v1
 
Category: Energy
,
Working Paper
, Title:

Microstructure and Pressure Driven Electrodeposition Stability in Solid-State Batteries

, Authors: Ankit Verma, Hiroki Kawkami, Hiroyuki Wada, Anna Hirowatari, Nobuhisa Ikeda, Yoshifumi Mizuno, Toshikazu Kotaka, Koichiro Aotani, Yuichiro Tabuchi, Partha P. Mukherjee
Posted
Jul 16, 2020
10.26434/chemrxiv.12659354.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed [3+2] Cycloaddition via Two-Fold 1,3-C(sp3)−H Activation

, Authors: Hojoon Park, jin-quan yu
Posted
Jul 16, 2020
10.26434/chemrxiv.12659948.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Data-Driven Drug Repurposing for COVID-19

, Authors: Raghvendra Mall, Abdurrahman Elbasir, Hossam Al Meer, Sanjay Chawla, Ehsan Ullah
Posted
Jul 16, 2020
10.26434/chemrxiv.12661103.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Learning for Robust, High-Complexity Reactive Atomistic Simulations

, Authors: Rebecca Lindsey, Laurence E. Fried, Nir Goldman, Sorin Bastea
Posted
Jul 16, 2020
10.26434/chemrxiv.12660083.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Mesoporous Zirconium-Isophthalate Multifunctional Platform

, Authors: Sujing Wang, Liyu Chen, Mohammad Wahiduzzaman, Antoine Tissot, Lin Zhou, Ilich A. Ibarra, Aída Gutiérrez-Alejandre, Ji Sun Lee, Jong-San Chang, Zheng Liu, Jérôme Marrot, William Shepard, Guillaume Maurin, Qiang Xu, Christian Serre
Posted
Jul 16, 2020
10.26434/chemrxiv.12661310.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

On-Demand Detachment of Maleimide Derivatives on Cysteine to Facilitate (Semi)Synthesis of Challenging Proteins

, Authors: Ganga B. Vamisetti, satish gandhesiri, Prasad Sulkshane, Guy Mann, Michael H. Glickman, ashraf brik
Posted
Jul 16, 2020
10.26434/chemrxiv.12661502.v1
 
Category: Materials Science
,
Working Paper
, Title:

Aggregation-Induced Symmetry Breaking from Achiral Systems

, Authors: Haoke Zhang, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ben Zhong Tang
Posted
Jul 16, 2020
10.26434/chemrxiv.12661568.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Natures Therapy for COVID-19: Targeting the Vital Non-Structural Proteins (NSP) from SARS-CoV-2 with Phytochemicals from Indian Medicinal Plants

, Authors: Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty
Posted
Jul 16, 2020
10.26434/chemrxiv.12661214.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Attacking COVID-19 Progression using Multi-Drug Therapy for Synergetic Target Engagement

, Authors: Mathew Coban, Juliet Morrison, William Freeman, Evette S. Radisky, Karine Le Roch, Thomas Caulfield
Posted
Jul 16, 2020
10.26434/chemrxiv.12616151.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

MeteoMex: Open infrastructure for networked environmental monitoring and agriculture 4.0

, Authors: Robert Winkler
Posted
Jul 16, 2020
10.26434/chemrxiv.12568088.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reducing CO2 to HCO2- at Mild Potentials: Lessons from Formate Dehydrogenase

, Authors: Jenny Yang, Tyler Kerr, Xinran S. Wang, Jeffrey Barlow
Posted
Jul 16, 2020
10.26434/chemrxiv.12660722.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Chemical Calculations on Locked Nucleic Acid based Antisense Modifications: A Density Functional Theory (DFT) Study at Monomer Level

, Authors: Mallikarjunachari Uppuladinne V N, Dikshita Dowerah, Uddhavesh Sonavane, Suvendra Kumar Ray, ramesh deka, Rajendra Joshi
Posted
Jul 16, 2020
10.26434/chemrxiv.12661628.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simplified Computational Model for Generating Biological Networks

, Authors: Matthew Bailey, David Ormrod Morley, Mark Wilson
Posted
Jul 17, 2020
10.26434/chemrxiv.12662240.v1
 
Category: Catalysis
,
Working Paper
, Title:

Unexpected Catalytic Activity of the Regulatory Protein QacR

, Authors: Cora Gutiérrez de Souza, Lur Alonso-Cotchico, Manuela Bersellini, Gerard Roelfes
Posted
Jul 17, 2020
10.26434/chemrxiv.12662003.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

, Authors: Filipp Nikitin, Olexandr Isayev, Vadim Strijov
Posted
Jul 17, 2020
10.26434/chemrxiv.12594785.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multitarget Virtual Screening for Drug Repurposing in COVID19

, Authors: carlos oscar Sorzano, Enrique Crisman, Jose Maria Carazo, rafael leon
Posted
Jul 17, 2020
10.26434/chemrxiv.12652997.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Ligand-Directed Nitrophenol Carbonate for Transient In Situ Bioconjugation and Drug Delivery

, Authors: Anthony J. Burt, Parvaneh Ahmadvand, Larissa K. Opp, ChulHee Kang, Rock Mancini
Posted
Jul 17, 2020
10.26434/chemrxiv.12402581.v2
 
Category: Energy
,
Working Paper
, Title:

Linking Void and Interphase Evolution to Electrochemistry in Solid-State Batteries Using Operando X-Ray Tomography

, Authors: John Lewis, Francisco Javier Quintero Cortes, Yuhgene Liu, John C. Miers, Ankit Verma, Bairav S. Vishnugopi, Jared Tippens, dhruv prakash, Thomas S. Marchese, Sang Yun Han, Chanhee Lee, Hyun-Wook Lee, Pavel Shevchenko, Francesco De Carlo, Christopher Saldana, Partha P. Mukherjee, Matthew T. McDowell
Posted
Jul 17, 2020
10.26434/chemrxiv.12468170.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electron-Based Dissociation Is Needed for O-Glycopeptides Derived from OpeRATOR Proteolysis

, Authors: Nicholas Riley, Stacy Malaker, Carolyn Bertozzi
Posted
Jul 17, 2020
10.26434/chemrxiv.12643220.v2
 
Category: Materials Science
,
Working Paper
, Title:

Characterising the Atomic Structure of Mono-Metallic Nanoparticles from X-Ray Scattering Data Using Conditional Generative Models

, Authors: Andy Sode Anker, Emil T. S. Kjær, Erik B. Dam, Simon J. L. Billinge, Kirsten M. Ø. Jensen, Raghavendra Selvan
Posted
Jul 17, 2020
10.26434/chemrxiv.12662222.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Polymerization Photoinitiators with Near-Resonance Enhanced Two-Photon Absorption Cross-Section: Towards High-Resolution Photoresists with Improved Sensitivity

, Authors: Caroline Arnoux, tatsuki konishi, Emma Van Elslande, Eric Aymé Poutougnigni, jean-christophe Mulatier, Lhoussain Khrouz, Christophe Bucher, Elise Dumont, Kenji Kamada, Chantal Andraud, Patrice L. Baldeck, Ákos Bányász, Cyrille Monnereau
Posted
Jul 17, 2020
10.26434/chemrxiv.12662315.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

, Authors: Javad Noroozi, William Smith
Posted
Jul 17, 2020
10.26434/chemrxiv.12662561.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

, Authors: Kathryn Kellett, David Slochower, Michael Schauperl, Brendan M. Duggan, Michael Gilson
Posted
Jul 17, 2020
10.26434/chemrxiv.12663065.v1
 
Category: Materials Science
,
Working Paper
, Title:

Smart molecular/MoS2 Heterostructures Featuring Light and Thermally-Induced Strain Driven by Spin Switching

, Authors: Ramón Torres-Cavanillas, Marc Morant-Giner, Garin Escorcia-Ariza, Julien Dugay, J. Canet-Ferrer, Sergio Tatay, Salvador Cardona-Serra, Dr. Mónica Giménez Marqués, Marta Galbiati, Alicia Forment-Aliaga, Eugenio Coronado
Posted
Jul 17, 2020
10.26434/chemrxiv.12664799.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

, Authors: Jun Chen, Seenivasan Hariharan, Joerg Meyer, Hua Guo
Posted
Jul 17, 2020
10.26434/chemrxiv.12665627.v1
 
Category: Nanoscience
,
Working Paper
, Title:

The Structure of PAMAM DAB-dendr(NH2)4 – the First Crystal Structure of a PAMAM-Dendrimer

, Authors: Jesper Bendix, Joern Christensen
Posted
Jul 17, 2020
10.26434/chemrxiv.12666296.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of Curvature and Placement of Donor and Acceptor Units in Cycloparaphenylenes: A Computational Study

, Authors: Terri Lovell, Kaylin Fosnacht, Curtis Colwell, Ramesh Jasti
Posted
Jul 17, 2020
10.26434/chemrxiv.12665558.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibrational Couplings and Energy Transfer Pathways of Water’s Bending Mode

, Authors: Chun-Chieh Yu, Kuo-Yang Chiang, Masanari Okuno, Takakazu Seki, Tatsuhiko Ohto, Xiaoqing Yu, Vitaly Korepanov, Hiro-o Hamaguchi, Mischa Bonn, Johannes Hunger, Yuki Nagata
Posted
Jul 20, 2020
10.26434/chemrxiv.12640760.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization

, Authors: José-Emilio Sánchez-Aparicio, Laura Tiessler-Sala, Lorea Velasco-Carneros, Lorena Roldán-Martín, Giuseppe Sciortino, Jean-Didier Maréchal
Posted
Jul 20, 2020
10.26434/chemrxiv.12668651.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Determination of the δ 2H Values of High Molecular Weight Lipids by High Temperature GC Coupled to Isotope Ratio Mass Spectrometry

, Authors: Sabine Lengger, Yuki Weber, Kyle W. Taylor, Sebastian H. Kopf, Robert Berstan, Ian D. Bull, Jan-Peter Mayser, William D. Leavitt, Jerome Blewett, Ann Pearson, Richard D. Pancost
Posted
Jul 20, 2020
10.26434/chemrxiv.12668810.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

, Authors: Steven Hartman, Arashdeep Thind, Rohan Mishra
Posted
Jul 20, 2020
10.26434/chemrxiv.12670691.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

, Authors: Ido Ben-Shalom, Zhixiong Lin, Brian Radak, Charles Lin, Woody Sherman, Michael K. Gilson
Posted
Jul 20, 2020
10.26434/chemrxiv.12668816.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evidence of Unique Stacking and Related Topological Defects in the Honeycomb Layered Oxide: K2Ni2TeO6

, Authors: Titus Masese, Yoshinobu Miyazaki, Godwill Mbiti Kanyolo, Teruo Takahashi, Miyu Ito, Hiroshi Senoh, Tomohiro Saito
Posted
Jul 20, 2020
10.26434/chemrxiv.12643430.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

AI-based Spectroscopic Monitoring of Real-time Interactions between SARS-CoV-2 and Human ACE2

, Authors: Sheng Ye, Guozhen Zhang, Jun Jiang
Posted
Jul 20, 2020
10.26434/chemrxiv.12671618.v1
 
Category: Catalysis
,
Working Paper
, Title:

Does Tyrosine Protect S. Coelicolor Laccase from Oxidative Degradation?

, Authors: Patrycja Kielb, Harry B. Gray, Jay R. Winkler
Posted
Jul 20, 2020
10.26434/chemrxiv.12671612.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rate Coefficients and Kinetic Isotope Effects of the XCl + Cl (X=H, D, Mu) Reactions from Ring Polymer Molecular Dynamics

, Authors: junhua fang, Wenbin Fan, Hui Yang, Jianing Song, Yongle Li
Posted
Jul 20, 2020
10.26434/chemrxiv.12643043.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Rapid and Sensitive Method for Chiroptical Sensing of a-Amino Acids via Click-like Labeling with o-Phthaladehyde and p-Toluenethiol

, Authors: Bo Li, Jie Zhang, Li Li, Gong Chen
Posted
Jul 20, 2020
10.26434/chemrxiv.12671144.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unambiguous Identification of Key Molecular Species in Deposits Responsible for Increased Pollution from Internal Combustion Engines

, Authors: Max K. Edney, Joseph S. Lamb, Matteo Spanu, Emily F. Smith, Elisabeth Steer, Edward Wilmot, Jacqueline Reid, Jim Barker, Morgan R. Alexander, Colin E. Snape, David J. Scurr
Posted
Jul 20, 2020
10.26434/chemrxiv.12666470.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phase Behavior that Enables Solvent-Free Carbonate-Promoted Furoate Carboxylation

, Authors: Amy Frankhouser, Matthew Kanan
Posted
Jul 20, 2020
10.26434/chemrxiv.12671069.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Further SAR on the (Phenylsulfonyl)piperazine Scaffold as Inhibitors of the Aedes Aegypti Kir1 (AeKir) Channel and Larvicides

, Authors: Christopher D. Aretz, Sujay V. Kharade, Keagan S. Chronister, Erick J. Martinez Rodriguez, Peter M. Piermarini, Jerod S. Denton, Corey Hopkins, Renata Rusconi Trigueros
Posted
Jul 20, 2020
10.26434/chemrxiv.12662690.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Alternate Energy-Conserved Pathway for the Morita-Baylis-Hillman (MBH) Reaction

, Authors: Veejendra Yadav
Posted
Jul 20, 2020
10.26434/chemrxiv.12011673.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

From Design to in Vivo Active Organometallic-Containing Antimycotic Agents

, Authors: Riccardo Rubbiani, Tobias Weil, Noemi Tocci, Luciano Mastrobuoni, Severin Jeger, Marco Moretto, James Ng, Yan Lin, Jeannine Hess, Stefano Ferrari, Andres Kaech, Luke Young, John SPENCER, Anthony Moore, Kevin Cariou, Monica Borghi, Renga Giorgia, Luigina Romani, Gilles Gasser
Posted
Jul 20, 2020
10.26434/chemrxiv.12672794.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Three Component-Based Van Der Waals Surface Vertically Designed for Biomolecular Recognition Enhancement

, Authors: Ayaz Hassan, Lucyano Macedo, Isabela A. Mattioli, Rafael J. G. Rubira, Carlos J. L. Constantino, Rodrigo G. Amorim, Filipe Lima, Frank Crespilho