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2025
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Category: Catalysis
,
Working Paper
, Title:

Iodolopyrazolium Salts – Synthesis, Derivatizations and Applications

, Authors: Andreas Boelke, Thomas Kuczmera, Lucien Caspers, Enno Lork, Boris Nachtsheim
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12746204.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Direct Comparison of Three Buckling-Based Methods to Measure the Elastic Modulus of Nanobiocomposite Thin Films

, Authors: Taylor C. Stimpson, Daniel A. Osorio, Emily D. Cranston, Jose Moran-Mirabal
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12746579.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Self-Organization of Alpha Helical Proteins in Bioinspired Membranes and Vesicles

, Authors: Akash Banerjee, Zachary Finkel, Meenakshi Dutt
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12746609.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structure-Based Screening of Potential Triterpenoids for Anti-Viral Activity Against SARS-CoV-2 and Related Coronaviruses

, Authors: Vijaya sundar Jeyaraj, Thiagarayaselvam Aarthy
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12746558.v1
 
Category: Catalysis
,
Working Paper
, Title:

Hybrid Chemo-Biocatalysts Prepared in One Step from Zeolite Nanocrystals and Enzyme-Polyelectrolyte Complexes

, Authors: Margot Van der Verren, Valentin Smeets, Aurélien vander Straeten, Christine C. Dupont-Gillain, Damien Debecker
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12746729.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Impact of Conformations and Size on the Antileishmanial Activity of New Quinazoline Derivatives

, Authors: Cesar Mendoza-Martinez, Alejandro Rodriguez-Lezama, Norma Galindo-Sevilla, Fernando Cortés-Guzmán, Jessica Hernandez-Pineda, Abril Nieto-Lara, Francisco Hernandez-Luis
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12746915.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Asymmetric Flow Field-Flow Fractionation (AF4) with Fluorescence Detection for Direct, Real-Time, Size-Resolved Measurements of Drug Release from Polymeric Nanoparticles

, Authors: Sheyda Shakiba, Carlos E. Astete, Rafael Cueto, Debora F. Rodrigues, Cristina M. Sabliov, Stacey M. Louie
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12746939.v1
 
Category: Polymer Science
,
Working Paper
, Title:

A Recommender System for Inverse Design of Polycarbonates and Polyesters

, Authors: Nathaniel Park, Dmitry Yu. Zubarev, James L. Hedrick, Vivien Kiyek, Christiaan Corbet, Simon Lottier
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12679031.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Comperehensive Drug Repurposing Study for Covid19 Treatment: Novel Putative DHODH Inhibitors Show Association to Serotonin-Dopamine Receptors

, Authors: Burak Berber, Osman Doluca
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12751100.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

H2 Evolution from H2O via O–H Oxidative Addition Across a 9,10-Diboraanthracene

, Authors: Jordan W. Taylor, William Harman
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12751154.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Theoretical Model to Study the Interaction Between Boronic Acids and Insulin

, Authors: Durgesh Kumar, Kamlesh Kumari, PRASHANT SINGH
Version undefined posted 03 August 2020
Posted
Aug 03, 2020
10.26434/chemrxiv.12751535.v1
 
Category: Catalysis
,
Working Paper
, Title:

Vacancy Engineered Polymeric Carbon Nitride Nanosheets for Enhanced Photoredox Catalytic Efficiency

, Authors: Qiong Liu, Wengang Xu, Hui Cao, Jing Li, Qi Zhou, Weijian Tao, Haiming Zhu, Xingzhong Cao, Linxin Zhong, Jiong Lu, Xinwen Peng, Jie Wu
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12752006.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Congener-Specific Partition Properties of Chlorinated Paraffins Evaluated with COSMOtherm and Gas Chromatographic Retention Indices

, Authors: Jort Hammer, Hidenori Matsukami, Satoshi Endo
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12752312.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of Natural Phenol Catechin as a Multitargeted Agent Against SARS-CoV-2 For the Plausible Therapy of COVID-19

, Authors: Chandra Bhushan Mishra, Preeti Pandey, Ravi Datta Sharma, Raj Kumar Mongre, Andrew M Lynn, Rajendra Prasad, Raok Jeon, Amresh Prakash
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12752402.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Genomic and Molecular Maps of Stemness and Malignant Regulatory Signatures

, Authors: Gennadi Glinsky
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12752522.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structural Determination of an Orphan Natural Product Using Microcrystal Electron Diffraction and Genome Mining

, Authors: Lee Joon Kim, Masao Ohashi, Dan Tan, Matthew Asay, Duilio Cascio, Jose Rodriguez, Yi Tang, Hosea Nelson
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12752459.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning in Prediction of Intrinsic Aqueous Solubility of Drug-like Compounds: Generalization, Complexity or Predictive Ability?

, Authors: Mario Lovric, Kristina Pavlović, Petar Žuvela, Adrian Spataru, Bono Lučić, Roman Kern, Richard Ming Wah Wong
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12746948.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bifunctional Small Molecules That Mediate the Degradation of Extracellular Proteins

, Authors: David Caianiello, Mengwen Zhang, Jason Ray, Jake Swartzel, Emily Branham, Egor Chirkin, Venkata Sabbasani, Angela Gong, David Mcdonald, Viswanathan Muthusamy, David Spiegel
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12732689.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Analytical Validation of an ATR-FTIR Based Method for Quantifying the Amount of Polysorbate 80 Adsorbed on the PLGA Nanoparticles

, Authors: Nabodita Sinha, Abhayraj Shrikrishna Joshi, Ashwani Thakur
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12746561.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target

, Authors: Pradeep Kumar Yadav, Amit Jaiswal, Rajiv Kumar Singh
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12753539.v1
 
Category: Catalysis
,
Working Paper
, Title:

Aqueous CO2 Reduction by a Re(bipyridine)-Polypyrrole Film Deposited on Colloid-Imprinted Carbon.

, Authors: Janina Willkomm, Sara Bouzidi, Erwan Bertin, Viola I. Birss, Warren Piers
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12756086.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Putative Structure of Asperipin-2a and Stereochemical Reassignment

, Authors: SADEGH SHABANIBALAJADEH, JONATHAN WHITE, Craig Hutton
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12756395.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Triptolide Self-Assembling Nanoparticles Engineering with Modified Erythrocyte Membranes for Targeting and Remodeling Inflammatory Microenvironment in Arthritis

, Authors: Jing Li, Sanpeng Li, Chunbin Li, Hongfeng Li, Chuangjun Liu, qi zhao, Pengfei Zhang, Ping Gong, Lintao Cai
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.11894904.v2
 
Category: Materials Science
,
Working Paper
, Title:

NIR-active Nanoterminator with Mature Dendritic Cell Acitivities for Immuno-Priming Mild Photothermal Cancer Therapy

, Authors: zhihong sun, Guanjun Deng, Xinghua Peng, Xiuli Xu, Lanlan Liu, Zhen Xu, Yifan Ma, Pengfei Zhang, Ping Gong, Lintao Cai
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12546698.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Amphiphilic Ionic Liquid Induced Fusion of Phospholipid Liposomes

, Authors: Sandeep Kumar, Navleen Kaur, Venus Singh Mithu
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12752408.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Towards Automated Monomer Synthesis: A Streamlined Approach for the Synthesis of Cyclic Carbonates

, Authors: Eddy Wei Ping Tan, James L. Hedrick, Pedro Luis Arrechea, Tim Erdmann, Vivien Kiyek, Simon Lottier, Yi Yan Yang, Nathaniel Park
Version undefined posted 04 August 2020
Posted
Aug 04, 2020
10.26434/chemrxiv.12753695.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Silicon-Rhodamine Chemical-Genetic Hybrid for Far Red Voltage Imaging from Defined Neurons in Brain Slice

, Authors: Gloria Ortiz, Pei Liu, Parker Deal, Ashley Nensel, Kayli Martinez, Kiarash Shamardani, Hillel Adesnik, Evan Miller
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12760166.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Protein-Bound Calcium Phosphate in Uremic Rat Serum: A Quantitative Study

, Authors: Hong-Xing Fan, Bao-Di Gou, Yu-Xi Gao, Gang Wu, Shu-Hu Liu, Fan Li, Tian-Lan Zhang
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12271655.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Bioinspired Thermo-Responsive Xyloglucan-Cellulose Nanocrystal Hydrogels

, Authors: Malika Talantikite, Taylor C. Stimpson, Antoine Gourlay, Sophie Le-Gall, Céline Moreau, Emily D. Cranston, Jose Moran-Mirabal, Bernard Cathala
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12759449.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine Learning Meets Mechanistic Modelling for Accurate Prediction of Experimental Activation Energies

, Authors: Kjell Jorner, Tore Brinck, Per-Ola Norrby, David Buttar
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12758498.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Monomeric and Dimeric Bromophenols from the Red Alga Ceramium Sp. with Antioxidant and Anti-Inflammatory Activities

, Authors: Yi Zhang, Evgenia Glukhov, Haobin Yu, Lena Gerwick, Pieter Dorrestein, William Gerwick
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12760352.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Room Temperature Alkali Metal Reduction of Carbon Dioxide

, Authors: Lucas A. Freeman, Akachukwu D. Obi, Haleigh R. Machost, Andrew Molino, Asa W. Nichols, Diane A. Dickie, David J. D. Wilson, Charles Machan, Robert Gilliard
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12665336.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Vapour Pressure Isotope Effect on Evaporation from Pure Organic Phases - a PIMD Approach

, Authors: Luis Vasquez, Agnieszka Dybala-Defratyka
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12003186.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

, Authors: Shridhar Hiremath, Vinay Kumar H D, Nandan M, Mantesh M, Shankarappa K S, Venkataravanappa V, Jahir Basha C R, C N Lakshminarayana Reddy
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12751361.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemoselective α-Sulfidation of Amides Using Sulfoxide Reagents

, Authors: Mario Leypold, Kyan A. D’Angelo, Mohammad Movassaghi
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12755879.v1
 
Category: Catalysis
,
Working Paper
, Title:

Hydrodechlorination of Dichloromethane by a Metal-Free Triazole-Porphyrin Electrocatalyst: Demonstration of Main-Group Element Electrocatalysis

, Authors: Caroline Williams, Amir Lashgari, Marcus Ang, Pranita Dhungana, Jianbing Jiang
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12762266.v1
 
Category: Materials Science
,
Working Paper
, Title:

Rapid, Ambient Temperature Synthesis of Imine Covalent Organic Frameworks Catalyzed by Transition Metal Nitrates

, Authors: Dongyang Zhu, Zhuqing Zhang, Muhammad M. Rahman, Yilin Li, Morgan Barnes, Safiya Khalil, Pulickel M. Ajayan, Rafael Verduzco
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12762314.v1
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic Ketone Reductions Using Biobeads

, Authors: Jia Shen Chew, Ken Chi Lik Lee, THI THANH NHA HO
Version undefined posted 05 August 2020
Posted
Aug 05, 2020
10.26434/chemrxiv.12722030.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Steady-State Algebraic Model for the Time Course of Covalent Enzyme Inhibition

, Authors: Petr Kuzmic
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12445394.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deciding Between One-Step and Two-Step Irreversible Inhibition Mechanisms on the Basis of “Kobs” Data: A Statistical Approach

, Authors: Petr Kuzmic
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12407105.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ion-Specific Clustering of Metal-Amphiphile Complexes in Rare Earth Separations

, Authors: Srikanth Nayak, Kaitlin Lovering, Ahmet Uysal
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.11938182.v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A C^N Cycloplatinated(II) Fluorido Complex: Photophysical Studies and Csp3‒F Bond Formation

, Authors: Jiyun Hu, Mahshid Nikravesh, Hamid R. Shahsavari, Reza Babadi Aghakhanpour, Arnold L. Rheingold, Mia Alshami, Yoshie Sakamaki, Hassan Beyzavi
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12756227.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Effectiveness of Colloidal Gas Aphron Fluids Formulated with a Biosurfactant Enhanced by Silica Nanoparticles

, Authors: Amir Tabzar, Ali Sadatshojaie, David A. Wood
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12764708.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Role of Thr199 Residue in Human β-Carbonic Anhydrase-II pH-Dependent Activity Elucidated by Microsecond Simulation Analysis

, Authors: Pulala Raghuveer Yadav, Hussain Syed, Pavan Kumar Pindi
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12765956.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prediction of Single Point Mutations in Ganglioside-Binding Domain of SARS-CoV-2 S and Their Effects on Binding of 9-O-Acetylated Sialic Acid and Hidroxychloroquine

, Authors: Petar M. Mitrasinovic
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12765953.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Fluorescent Probes for the Development of a Ceramide Synthase FRET-Based Assay

, Authors: Eduardo Izquierdo, Mireia Casasampere, Gemma Fabriàs, José Luis Abad, Josefina Casas, Antonio Delgado
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12764153.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Elucidating the Structural Evolution of a Highy Porous Responsive Metal-Organic Framework (DUT-49(M)) upon Guests Desorption by Time-Resolved In-Situ Powder X-Ray Diffraction

, Authors: Bikash Garai, Volodymyr Bon, Francesco Walenszus, Azat Khadiev, Dmitri Novikov, Stefan Kaskel
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12753593.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reversible Switching Between Positive and Negative Thermal Expansion in a Metal-Organic Framework DUT-49

, Authors: Bikash Garai, Volodymyr Bon, Anastasia A. Efimova, Martin Gerlach, Irena Senkovska, Stefan Kaskel
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12707957.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Results of the IEA Bioenergy Round Robin on the Analysis of Heteroatoms in Biomass Liquefaction Oils

, Authors: Philip Bulsink, Ferran de Miguel Mercader, Linda Sandström, Bert van de Beld, Fernando Preto, Alan Zacher, Anja Oasmaa, Nicolaus Dahmen, Axel Funke, Benjamin Bronson
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12549923.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of Phosphorodiamidate Morpholino Oligonucleotides Using Trityl and Fmoc Chemistry-A New Method Amenable to Automated Synthesizer

, Authors: Ujjwal Ghosh, Jayanta Kundu, Atanu Ghosh, Arnab Das, Dhriti Nagar, Aurnab Ghose, SURAJIT SINHA
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12765563.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iridium-Catalyzed Asymmetric α-Allylic Alkylation of Amides using Vinyl Azide as Amide Enolate Surrogate

, Authors: Aditya Chakrabarty, Santanu Mukherjee
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12765770.v1
 
Category: Catalysis
,
Working Paper
, Title:

Tuning Rh(II)-Catalyzed Cyclopropanation with Tethered Thioether Ligands

, Authors: Derek Cressy, Cristian Zavala, Anthony Abshire, William Sheffield, Ampofo Darko
Version undefined posted 06 August 2020
Posted
Aug 06, 2020
10.26434/chemrxiv.12768317.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Direct β- and γ-C(sp3)–H Alkynylation of Free Carboxylic Acids

, Authors: Francesca Ghiringhelli, Manuel van Gemmeren
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12770468.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High Concentrations of Unidentified Extractable Organofluorine observed in Blubber from a Greenland Killer Whale (Orcinus orca)

, Authors: Lara Schultes, Carmen van Noordenburg, Kyra Spaan, Merle Plassmann, Malene Simon, Anna Roos, Jonathan Benskin
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12769880.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Spin Diffusion Transfer Difference (SDTD) NMR: An Advanced Method for the Characterisation of Water Structuration Within Particle Networks

, Authors: Valeria Gabrielli, Agne Kuraite, Marcelo Alves da Silva, Karen J. Edler, Jesús Angulo, Ridvan Nepravishta, Juan C. Muñoz-García, Yaroslav Khimyak
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12770813.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Diselenide Crosslinks for Enhanced and Simplified Oxidative Protein Folding

, Authors: Reem Mousa, Taghreed Hidmi, Sergei Pomyalov, Shifra Lansky, Lareen Khouri, Deborah E. Shalev, Gil Shoham, Norman Metanis
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12770702.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Rational Design of a Multi-Epitope Vaccine Against SARS-CoV-2 Which Accounts for the Glycan Shield of the Spike Glycoprotein

, Authors: William R. Martin, Feixiong Cheng
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12770225.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

, Authors: Yingfu Lin, Zirong Zhang, Babak Mahjour, Di Wang, Rui Zhang, Eunjae Shim, Andrew McGrath, Yuning Shen, Nadia Brugger, Rachel Turnbull, Shashi Jasty, Sarah Trice, Tim Cernak
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12765410.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Lipid-Chaperon Hypothesis: A Common Molecular Mechanism of Membrane Disruption by Intrinsically Disordered Proteins

, Authors: Michele F. M. Sciacca, Fabio Lolicato, Carmelo Tempra, Federica Scollo, Bikash R. Sahoo, Matthew D. Watson, Sara García-Viñuales, Danilo Milardi, Antonio Raudino, Jennifer C. Lee, Ayyalusamy Ramamoorthy, Carmelo La Rosa
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12770504.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization

, Authors: Anja Haags, Alexander Reichmann, Qitang Fan, Larissa Egger, Hans Kirschner, Tim Naumann, Simon Werner, Tobias Vollgraff, Jörg Sundermeyer, Lukas Eschmann, Xiaosheng Yang, Dominik Brandstetter, François C. Bocquet, Georg Koller, Alexander Gottwald, Mathias Richter, Michael G. Ramsey, Michael Rohlfing, Peter Puschnig, Michael Gottfried, Serguei Soubatch, F. Stefan Tautz
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12771254.v1
 
Category: Catalysis
,
Working Paper
, Title:

Persistent, Highly Localized, and Tunable [4]Helicene Radicals

, Authors: Aslam Shaikh, Jules Moutet, Jose M Veleta, Md Mubarak Hossain, jan bloch, Andrei V. Astashkin, thomas Gianetti
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12408245.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Flexible Approach for Engineering Macrocyclic High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnets

, Authors: Angelos Canaj, Sourav Dey, Claire Wilson, Oscar Céspedes, Rajaraman Gopalan, Mark Murrie
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12750569.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Continuum Model with Differential Evolution on Binary Phase Diagram of Ionic Surfactant Aqueous Solution

, Authors: YU SHI, Thomas L. Beck
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12749939.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Need for Assessing the Inhalation of Micro(nano)plastic Debris Shed from Masks, Respirators, and Home-Made Face Coverings During the COVID-19 Pandemic

, Authors: Jie Han, Shanshan He
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12751718.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Coronavirus canSAR – a Data-Driven, AI-Enabled, Drug Discovery Resource for the Research Community

, Authors: Costas Mitsopoulos, Albert A. Antolin, Eloy Villasclaras Fernandez, Patrizio Di Micco, Ioan L. Micca, Joseph E Tym, Ka Hing Che, James Campbell, Domenico Sanfelice, Ian Collins, Paul Workman, Bissan Al-Lazikani
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12286877.v1
 
Category: Catalysis
,
Working Paper
, Title:

Route Efficiency Assessment and Review of the Synthesis of β-Nucleosides via N-Glycosylation of Nucleobases

, Authors: Felix Kaspar, M. Rhia L. Stone, Peter Neubauer, Anke Kurreck
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12753413.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mapping of Charge Delocalization Domain in Fluctuating DNA

, Authors: Zhongwei Li, Keli Han
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12758438.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluating the “Darkness” of Melanin Materials.

, Authors: Koen Vercruysse
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12762179.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet-Triplet Dissociations via the Intramolecular Singlet-Fissions

, Authors: Yasuhiro Kobori, Masaaki Fuki, Shunta Nakamura, Taku Hasobe
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12765002.v1
 
Category: Materials Science
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Working Paper
, Title:

Harnessing Peptide Binding to Capture and Reclaim Phosphate

, Authors: Whitney Fowler, Chuting Deng, Gabriella Griffen, Tess Teodoro, Ashley Z. Guo, Michal Zaiden, Moshe Gottlieb, Juan de Pablo, Matthew Tirrell
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12771623.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Interfacial Electro-Epoxidation in Electrospray Ionization Mass Spectrometry for Simultaneous Analysis of Negatively and Positively Charged Unsaturated Glycerophospholipids

, Authors: Shuli Tang, Licheng Fan, Heyong Cheng, Xin Yan
Version undefined posted 07 August 2020
Posted
Aug 07, 2020
10.26434/chemrxiv.12776000.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Reversible Switching of Organic Diradical Character via Iron-Based Spin-crossover

, Authors: Airi Kawamura, Jiaze Xie, Jan-Niklas Boyn, Kate Jesse, Andrew McNeece, Ethan A. Hill, Kelsey Collins, Juan Valdez-Morreira, Alexander S. Filatov, Josh W. Kurutz, David A. Mazziotti, John Anderson
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12771128.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Ultrafast Pump-Probe Spectroscopy of Finite-Sized Neutral Iron Oxide Clusters

, Authors: Jacob Garcia, ryan shaffer, Scott Sayres
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12774629.v1
 
Category: Materials Science
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Working Paper
, Title:

Emission Color-Tunable Oxazol(in)yl-Substituted Excited-State Intramolecular Proton Transfer (ESIPT)-Based Luminophores

, Authors: Dominik Göbel, Pascal Rusch, Daniel Duvinage, Nadja C. Bigall, Boris Nachtsheim
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12777062.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Linkage Memory in Underivatized Protonated Carbohydrates

, Authors: Abhigya Mookherjee, Sanjit S. Uppal, Taylor A. Murphree, Miklos Guttman
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12762452.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Toward Secure Supply of Remdesivir via a 2-Pot Triazine Synthesis: Supply Centered Synthesis

, Authors: Dinesh J. Paymode, Flavio S. P. Cardoso, Joshua D. Sieber, John W. Tomlin, Daniel W. Cook, Justina Burns, Rodger W. Stringham, B. Frank Gupton, David Snead, Toolika Agrawal
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12751124.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Reductive Hexamerization of CO Involving Cooperativity Between Magnesium(I) Reductants and [Mo(CO)6]: Synthesis of Well-Defined Magnesium Benzenehexolate Complexes

, Authors: Albert Paparo, K. Yuvaraj, Aidan J. R. Matthews, Iskander Douair, Laurent Maron, Cameron Jones
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12780428.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network

, Authors: Sayan Maiti, Abhijeet Sadashiv Gangan, Ashwini Anshu, Rashid Rafeek V. Valappil, Brahmananda Chakraborty, Lavanya M. Ramaniah, Varadharajan Srinivasan
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12519881.v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Primary Prevention of Outdoor Lead (Pb) Exposure on Residential Properties in Rochester, NY, and Potential of a Sustainable Remediation Solution Involving the Reuse of Drinking Water Treatment Residual (WTR), a Waste Generated Daily by the City

, Authors: Padmini Das, Stephanie Zamule, Deanna R. Bolduc, Michelle J. Patton, Meghan L. Mendola, Julia Penoyer, Benjamin Lyon, Hanna M. Chittenden, Alexander C. Hoyt, Cassandra V. Dupre, Jack J. Wessel, Ivan Gergi, Charlotte V. Buechi, Jane A. Shebert, Mandeep Chauhan, David Giacherio, Jacob C. Phouthavong-Murphy
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12780482.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Rapid Prediction of Possible Inhibitors for SARS-CoV-2 Main Protease using Docking and FPL Simulations

, Authors: Pham Minh Quan, Khanh B. Vu, T. Ngoc Han Pham, Le Thi Thuy Huong, Linh Hoang Tran, Nguyen Thanh Tung, Van Vu, Trung Hai Nguyen, Son Tung Ngo
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12616370.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Quantum Machine Learning for Drug Discovery

, Authors: Kushal Batra, Kimberley M. Zorn, Daniel H. Foil, Eni Minerali, Victor O. Gawriljuk, Thomas R. Lane, sean ekins
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12781232.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Charge Accumulation Kinetics in Multi-redox Molecular Catalysts Immobilised on TiO2

, Authors: Carlota Bozal-Ginesta, Camilo A. Mesa, Annika Eisenschmidt, Ravi Shankar, Laia Francàs, Daniel Antón-García, julien Warnan, Janina Willkomm, Anna Reynal, Erwin Reisner, James R Durrant
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12777359.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Remdesivir Strongly Binds to both RNA-dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations

, Authors: Hoang Linh Nguyen, Thai Nguyen, Duc Toan Truong, Mai Suan Li
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12777578.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions

, Authors: Cameron Hargreaves, Matthew Dyer, Michael Gaultois, Vitaliy Kurlin, Matthew J Rosseinsky
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12777566.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Evaluation of a Platinum–Acridine Anticancer Agent and Its Liposomal Formulation in an In Vivo Model of Lung Adenocarcinoma

, Authors: Song Ding, Christopher L. Hackett, Fang Liu, Ryan G. Hackett, Ulrich Bierbach
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12781292.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A Very Large-Scale Bioactivity Comparison of Deep Learning and Multiple Machine Learning Algorithms for Drug Discovery

, Authors: Thomas R. Lane, Daniel H. Foil, Eni Minerali, Fabio Urbina, Kimberley M. Zorn, sean ekins
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12781241.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Automated, Accurate, and Scalable Relative Protein-Ligand Binding Free Energy Calculations using Lambda Dynamics

, Authors: E. Prabhu Raman, Thomas J. Paul, Ryan L. Hayes, Charles L. Brooks III
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12781310.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Drug Binding Dynamics of the Dimeric SARS-CoV-2 Main Protease, Determined by Molecular Dynamics Simulation

, Authors: Teruhisa S. KOMATSU, Noriaki Okimoto, Yohei M. KOYAMA, Yoshinori HIRANO, Gentaro MORIMOTO, Yousuke OHNO, Makoto Taiji
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12332678.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

Simultaneous Characterization of Lipid sn-Positional and Double-Bond Positional Isomers using On-Demand Electrochemical Mass Spectrometry

, Authors: Shuli Tang, Xin Yan
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12777641.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Radical Tropolone Biosynthesis

, Authors: Tyler J. Doyon, Kevin Skinner, Di Yang, Leena Mallik, Troy Wymore, Markos Koutmos, Paul M. Zimmerman, Alison Narayan
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12780044.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Long-range Stacking Effects of Nucleobases in Charge Transfer

, Authors: Zhongwei Li, Keli Han
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12782114.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Drug Guest Molecules as Modulators During One-Step Mechanochemical Encapsulation in MIL-100 (Fe) Framework

, Authors: Barbara Souza, Annika Moslein, Kirill Titov, James D. Taylor, Svemir Rudic, Jin-Chong Tan
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12782165.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Has Ivermectin Virus-Directed Effects against SARS-CoV-2? Rationalizing the Action of a Potential Multitarget Antiviral Agent

, Authors: Antonio Francés-Monerris, Cristina Garcia-Iriepa, Isabel Iriepa, Cecilia Hognon, Tom Miclot, Giampaolo Barone, Antonio Monari, Marco Marazzi
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12782258.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Thymine Dimerization Induced by Oxidative DNA Lesions and Epigenetic Intermediates via Triplet-Triplet Energy Transfer

, Authors: Mauricio Lineros-Rosa, Antonio Francés-Monerris, Antonio Monari, Miguel Angél Miranda, Virginie Lhiaubet-Vallet
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12782270.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

An Overview of Coronaviruses: In-Silico Approach to Decipher Anti-SARS-CoV-2 Natural Products

, Authors: Patil Shivprasad Suresh, Shiv Shankar Gupta, Anmol Sharma, Upendra Sharma
Version undefined posted 10 August 2020
Posted
Aug 10, 2020
10.26434/chemrxiv.12782411.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

[18F]SuFEx Click Chemistry Enabled Ultrafast Late-stage Radiosynthesis

, Authors: Qinheng Zheng, Hongtao Xu, Hua Wang, Wen-Ge Han Du, Nan Wang, Huan Xiong, Yuang Gu, Louis Noodleman, Guang Yang, K. Barry Sharpless, Peng Wu
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.10314647.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Dynamic, Multimodal Hydrogel Actuators Using Porphyrin-Based Visible Light Photoredox Catalysis in a Thermoresponsive Polymer Network

, Authors: Faheem Amir, Xuesong Li, Max Gruschka, Nathan D. Colley, Lei Li, Ruihan Li, Houston R. Linder, Scott A. Sell, Jonathan Barnes
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12781277.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

, Authors: Tim Stauch
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12783227.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Systematic Finite-Temperature Reduction of Crystal Energy Landscapes.

, Authors: Nicholas Francia, Louise S. Price, Jonas Nyman, Sarah (Sally) Price, Matteo Salvalaglio
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12609833.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

, Authors: Asim Najibi, LARS GOERIGK
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12597935.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

, Authors: Fábris Kossoski, Mario Barbatti
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12759482.v2
 
Category: Catalysis
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Working Paper
, Title:

Spectroscopic and Electrokinetic Evidence for a Bifunctional Mechanism of the Oxygen Evolution Reaction

, Authors: Lichen Bai, seunghwa lee, Xile Hu
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12661514.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

An Insight into the Interaction Between α-Ketoamide-Based Inhibitor and Coronavirus Main Protease: A Detailed in Silico Study

, Authors: Snehasis Banerjee
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12787463.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Data Mining Crystallization Kinetics

, Authors: Cameron Brown, Diego Maldonado, Antony Vassileiou, Blair Johnston, Alastair Florence
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.11708286.v3
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Comparison of Chemical and Interpretative Methods: The Carbon-boron π-Bond as a Test Case

, Authors: Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, Gilles Frison
Version undefined posted 11 August 2020
Posted
Aug 11, 2020
10.26434/chemrxiv.12129318.v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Stacking Effects on Charge Transfer Dynamics in Fluctuating DNA

, Authors: Zhongwei Li, Keli Han
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12786737.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Using Visible Light to Tune Boronic Acid–ester Equilibria

, Authors: Joseph Accardo, Emily McClure, Martin Mosquera, Julia Kalow
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12756023.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Effect of Surface Chemistry on Islet Amyloid Polypeptide Conformation

, Authors: David Cheung
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12409382.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Potential Phytopharmaceutical Constituents of Solanum Trilobatum L. as Significant Inhibitors Against COVID-19: Robust-Binding Mode of Inhibition by Molecular Docking, PASS-Aid Bioactivity and ADMET Investigations

, Authors: Shanmugam Anandakumar, Damodharan Kannan, Eugene Wilson, Kasthuri Bai Narayanan, Ganesan Suresh, Kadarkarai Kanakavalli, Muthu Tamizh Manoharan
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12781754.v2
 
Category: Nanoscience
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Working Paper
, Title:

Simultaneous Suppression of pi- and sigma- Transmission in pi-Conjugated Molecules

, Authors: Marc Hamilton Garner, Gemma C. Solomon
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12416042.v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions

, Authors: Tom Young, Joseph Silcock, Alistair Sterling, Fernanda Duarte
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12786473.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Label-free Lipidome Study of Paraventricular Thalamic Nucleus (PVT) of Rat Brain with Post-Traumatic Stress Injury by Raman Imaging

, Authors: Ardalan Chaichi, Syed Mohammad Abid Hasan, Nishir Mehta, Fabrizio Donnarumma, Philip Ebenezer, Kermit Murray, Joseph Francis, Manas Ranjan Gartia
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12790256.v1
 
Category: Catalysis
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Working Paper
, Title:

Beyond the Active Site: Mechanistic Investigations of the Role of the Secondary Coordination Sphere and Beyond on Multi-Electron Electrocatalytic Reactions and Their Relations Between Kinetics and Thermodynamics

, Authors: Vincent Wang
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12790268.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Multifaceted Substrate–Ligand Interactions Promote the Copper-Catalyzed Hydroboration of Benzylidenecyclobutanes and Related Compounds

, Authors: Taeho Kang, Tuğçe Erbay, Kane Xu, Gary Gallego, Alexander Burtea, Sajiv Nair, Ryan Patman, Ru Zhou, Scott Sutton, Indrawan McAlpine, Peng Liu, Keary Engle
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12788390.v1
 
Category: Nanoscience
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Working Paper
, Title:

0D Nanocrystals as Light-Driven, Localized Charge Injection Sources for the Contactless Manipulation of Atomically Thin 2D Materials

, Authors: Ilka Kriegel, Michele Ghini, Emanuil Sashev Yanev, Christoph Kastl, Adam W. Jansons, Brandon M. Crockett, Kristopher M. Koskela, Edward S. Barnard, Erika Penzo, James Evan Hutchison, Joshua. A. Robinson, Liberato Manna, Nicholas J. Borys, P. James Schuck
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12793619.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Repurposing Known Drugs as Covalent and Non-Covalent Inhibitors of the SARS-CoV-2 Papain-like Protease

, Authors: Pietro Delre, Fabiana Caporuscio, Michele Saviano, Giuseppe Felice Mangiatordi
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12793685.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

, Authors: Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik
Version undefined posted 12 August 2020
Posted
Aug 12, 2020
10.26434/chemrxiv.12786722.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes

, Authors: Quan Jiang, Thomas Cundari
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.11914377.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Bypassing the Inertness of Aziridine/CO2 Systems to Access 5-Aryl-2-Oxazolidinones: Catalyst-Free Synthesis Under Ambient Conditions

, Authors: Giulio Bresciani, Emanuele Antico, Gianluca Ciancaleoni, Stefano Zacchini, Guido Pampaloni, Fabio Marchetti
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.11671419.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

, Authors: Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly, David Mobley
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12551867.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

A SARS-CoV-2 Coronavirus Nucleocapsid Protein Antigen-Detecting Lateral Flow Assay

, Authors: Ben D Grant, Caitlin E Anderson, Spencer H Garing, Luis F Alonzo, John R Williford, Ted A Baughman, Veronika Glukhova, David S. Boyle, Bernhard H Weigl, Kevin P Nichols
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12794825.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Disulfonated Xantphos for Mass Spectrometric Mechanistic Analysis

, Authors: Mathias Paul, Katarina Laketic, J Scott McIndoe
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12797660.v1
 
Category: Polymer Science
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Working Paper
, Title:

Behavior of Protein-Inspired Synthetic Random Heteropolymers

, Authors: Shayna Hilburg, Zhiyuan Ruan, Ting Xu, Alfredo Alexander-Katz
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12798125.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Rheological Investigation of Collagen, Fibrinogen, and Thrombin Solutions for Drop-on-Demand 3D Bioprinting

, Authors: Hemanth Gudapati, Daniele Parisi, Ralph H. Colby, Ibrahim Ozbolat
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12798134.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Automated Liquid-Level Monitoring and Control using Computer Vision

, Authors: Tara Zepel, Veronica Lai, Lars P. E. Yunker, Jason E. Hein
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12798143.v1
 
Category: Materials Science
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Working Paper
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3D Printed Tetrakis(triphenylphosphine)palladium (0) Impregnated Stirrer Devices for Suzuki-Miyaura Cross-Coupling Reactions

, Authors: Matthew Penny, Zenobia Rao, Ahtsham Ishaq, Rumintha Thavarajah, Stephen Hilton
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12798545.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Table-Top X-ray Spectroscopy of Benzene Radical Cation

, Authors: Michael Epshtein, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Marta L. Vidal, Anna Krylov, Sonia Coriani, Stephen Leone
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12798734.v1
 
Category: Materials Science
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Working Paper
, Title:

Temperature-Dependent Charge Carrier Transfer in Colloidal Quantum Dot/Graphene Infrared Photodetectors

, Authors: Matthias Grotevent, Claudio U. Hail, Sergii Yakunin, Dominik Bachmann, Gökhan Kara, Dmity N. Dirin, Michel Calame, Dimos Poulikakos, Maksym V. Kovalenko, Ivan Shorubalko
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12800030.v1
 
Category: Materials Science
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Working Paper
, Title:

Valence Electrons in Lanthanide-Based Single-Atom Magnets: A Paradigm Shift in 4f-Magnetism Modeling and Design.

, Authors: Vasilii Dubrovin, Alexey Popov, Stanislav Avdoshenko
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12800096.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Isomerization Reactions in Anionic Mesoionic Carbene-Borates and Control of Properties and Reactivities in the resulting CoII Complexes through Agostic Interactions

, Authors: Biprajit Sarkar, Jessica Stubbe, Nicolás I. Neuman, Ross McLellan, Michael G. Sommer, Maite Nößler, Julia Beerhues, Robert Mulvey
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12800168.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

, Authors: Yanghune Ha, Riccardo Spezia, Kihyung Song
Version undefined posted 13 August 2020
Posted
Aug 13, 2020
10.26434/chemrxiv.12546479.v2
 
Category: Materials Science
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Working Paper
, Title:

Chemical Robotics Enabled Exploration of Stability and Photoluminescent Behavior in Multicomponent Hybrid Perovskites via Machine Learning

, Authors: Kate Higgins, Sai Mani Valleti, Maxim Ziatdinov, Sergei Kalinin, Mahshid Ahmadi
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12436079.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of Fast Protons

, Authors: xinli song, Josene Toldo, Carlos E. V. de Moura, Ying Tang, Bing Zhang, Mario Barbatti
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12799979.v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Understanding the True Effects of the COVID-19 Lockdown on Air Pollution by Means of Machine Learning

, Authors: Mario Lovric, Kristina Pavlović, Matej Vuković, Stuart K. Grange, Michael Haberl, Roman Kern
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12801020.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling

, Authors: Samuel Lotz, Alex Dickson
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12801125.v1
 
Category: Materials Science
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Working Paper
, Title:

Modified MAX Phase Synthesis for Environmentally Stable and Highly Conductive Ti3C2 MXene

, Authors: Tyler Mathis, Kathleen Maleski, Adam Goad, Asia Sarycheva, Mark Anayee, Alexandre C. Foucher, Kanit Hantanasirisakul, Eric Stach, Yury Gogotsi
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12805280.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Expanding the Family of Tetrahalide Iron Complexes: Synthesis, Structure and Biological Applications.

, Authors: Nusrat Abedin, Abdullah Hamed A Alshehri, Ali M A Almughrbi, Olivia Moore, Sheikh Alyza, Elizabeth Rusbridge, Naqash Masood, Biola Egbowon, Alan J. Hargreaves, Anthony Fitzpatrick, Felix Dafhnis-Calas
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.11864934.v2
 
Category: Catalysis
,
Working Paper
, Title:

Thermodynamic Evolution of Cerium Oxide Nanoparticle Mor-phology using Carbon Dioxide.

, Authors: Adam Symington, Robert M. Harker, Mark T. Storr, Marco Molinari, Stephen Charles Parker
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.11522565.v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Impacts of the 2020 COVID-19 Shutdown Measures on Ozone Production in the Los Angeles Basin

, Authors: Cesunica Ivey, Ziqi Gao, Khanh Do, Arash Kashfi Yeganeh, Armistead Russell, Charles L. Blanchard, Sang-Mi Lee
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12805367.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Site Selective C-H Functionalization of Mitragyna Alkaloids Reveals a Molecular Switch for Tuning Opioid Receptor Signaling Efficacy

, Authors: Srijita Bhowmik, Juraj Galeta, Vaclav Havel, Melissa Nelson, Abdelfattah Faouzi, Benjamin Bechand, Tomas Fiala, Amanda Hunkele, Andrew Kruegel, Susruta Majumdar, Jonathan A. Javitch,, Dalibor Sames
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12799787.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct Evidence of a Transition from Triplet Excitons to Hybrid Light-Matter States via Triplet-Triplet Annihilation

, Authors: Chen Ye, Suman Mallick, Markus Kowalewski, Karl Börjesson
Version undefined posted 14 August 2020
Posted
Aug 14, 2020
10.26434/chemrxiv.12806861.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Automated In Silico Identification of Drug Candidates for Coronavirus Through a Novel Programmatic Tool and Extensive Computational (MD, DFT) Studies of Select Drug Candidates

, Authors: Ben Geoffrey A S, Rafal Madaj, Akhil Sanker, Mario Sergio Valdés Tresanco, Host Antony Davidd, Gitanjali Roy, Rinnu Sarah Saji, Abdulbasit Haliru Yakubu, Beutline Malgija
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12423638.v3
 
Category: Catalysis
,
Working Paper
, Title:

When More Is Less: Nonmonotonic Trends in Adsorption on Clusters in Alloy Surfaces

, Authors: Abigale Monasterial, Calla Hinderks, Songkun Viriyavaree, Matthew Montemore
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12497750.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemically Fueled Transient Geometry Changes in Diphenic Acids

, Authors: Isuru Jayalath, Hehe Wang, Georgia Mantel, Lasith S. Kariyawasam, Scott Hartley
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12808091.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Lanthanide Complexes with a Tripodal Nitroxyl Radical Showing Strong Magnetic Coupling

, Authors: Mauro Perfetti, Andrea Caneschi, Taisiya S. Sukhikh, Kira E. Vostrikova
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12801164.v2
 
Category: Catalysis
,
Working Paper
, Title:

Engineering Protein Dynamics of Ancestral Luciferase

, Authors: Andrea Schenkmayerova, Gaspar Pinto, Martin Toul, Martin Marek, Lenka Hernychova, Joan Planas-Iglesias, Veronika Liskova, Daniel Pluskal, Michal Vasina, Stephane Emond, Mark Doerr, Radka Chaloupková, David Bednar, Zbynek Prokop, Florian Hollfelder, Uwe T. Bornscheuer, Jiri Damborsky
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12808295.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards a RIOK2 Chemical Probe: Cellular Potency Improvement of a Selective 2-(Acylamino)pyridine Series

, Authors: Christopher Wang, Álvaro Lorente-Macías, Carrow Wells, Julie E. Pickett, Alfredo Picado, William Zuercher, Alison Axtman
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12805271.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inhibition of Protease of Novel Corona Virus by Designed Noscapines: Molecular Docking and ADMET Studies

, Authors: Vijay Kumar Vishvakarma, Kamlesh Kumari, PRASHANT SINGH
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12813254.v1
 
Category: Catalysis
,
Working Paper
, Title:

CO2 Hydrogenation to Methanol with Ga- and Zn-Doped Mesoporous Cu/SiO2 Catalysts Prepared by the Aerosol-Assisted Sol-Gel Process

, Authors: Charlie Paris, Alejandro Karelovic, Raydel Manrique, Solène Le Bras, François Devred, Damien Debecker
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12813377.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Effective Regulation of Polycaprolactone Molecular Weight and Oligomers Content Using Tetraphenyltin Catalyst

, Authors: Caihong Gong, Jinxia Li, Chunwang Yi, Shuanglin Qu
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12813773.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Compaction of RNA Hairpins and Their Kissing Complexes in Native Electrospray Mass Spectrometry

, Authors: Joséphine Abi-Ghanem, Clémence Rabin, Massimiliano Porrini, Frédéric Rosu, Valerie Gabelica
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.11876505.v3
 
Category: Catalysis
,
Working Paper
, Title:

Decoding the Kinetic Limitations of Plasmon Catalysis: The Case of 4-Nitrothiophenol Dimerization

, Authors: Wouter Koopman, Radwan M. Sarhan, Felix Stete, Clemens N. Z. Schmitt, Matias Bargheer
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12813923.v1
 
Category: Nanoscience
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Working Paper
, Title:

Sealable Large Pore by DNA Origami on Lipid Membrane

, Authors: Shoji Iwabuchi, Ibuki Kawamata, Satoshi Murata, Shin-ichiro Nomura
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12814544.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Parallel Quantum Computation of Vibrational Dynamics

, Authors: Ksenia Komarova, Hugo Gattuso, Raphael D. Levine, Francoise Remacle
Version undefined posted 17 August 2020
Posted
Aug 17, 2020
10.26434/chemrxiv.12814793.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Resolving the Complexity of Spatial Lipidomics Using MALDI TIMS Imaging Mass Spectrometry

, Authors: Katerina Djambazova, Dustin R. Klein, Lukasz Migas, Elizabeth Neumann, Emilio Rivera, Raf Van de Plas, Richard M. Caprioli, Jeffrey Spraggins
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12331652.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-Step Synthesis of Acylboron Compounds via Cu-Catalyzed Carbonylative Borylation of Alkyl Halides

, Authors: Cheng Li-Jie, Zhao Siling, Neal Mankad
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12818180.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

TDPBP Derivative Aiding Liquid-Phase Synthesis Strategy and ACE Inhibitory Structure-activity Relationship of Anti-SARS Octapeptide

, Authors: Haidi Li, Jin Ren, Zixin Zhang, Junyou Li, Ninghui Chang, Chuanguang Qin
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12816599.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mechanism to Enhance Visible-light-driven Photocatalysis of Flower-like Composite of AgI Nanoparticle/BiOI Nanosheet

, Authors: Jaafar Hasan, Gaowei Ouyang, Jing Wang, Haidi Li, Guangdong Tian, Chuanguang Qin
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12818132.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Distinct RNA N-Demethylation Pathways Catalyzed by Non-Heme Iron ALKBH5 and FTO Enzymes Enable Regulation of Formaldehyde Release Rates

, Authors: Joel D.W. Toh, Steven W. M. Crossley, Kevin Bruemmer, Eva J. Ge, Dan He, Diana Iovan, Christopher Chang
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12816224.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

, Authors: Niranjan Kumar, Rakesh Srivastava, Amresh Prakash, Andrew M Lynn
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12816317.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Alkylated Indolo[3,2,1-Jk]carbazoles as New Building Blocks for Solution Processable Organic Electronics

, Authors: Thomas Kader, Guangrong Jin, Matthias Pletzer, Dongge Ma, Johannes Fröhlich, Jiangshan Chen, Paul Kautny
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12816554.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Online HPLC Analysis of Buchwald-Hartwig Aminations from Within an Inert Environment

, Authors: Thomas C. Malig, Lars P. E. Yunker, Sebastian Steiner, Jason E. Hein
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12798083.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Defluorosilylation of Trifluoromethane: Upgrading an Environmentally Damaging Fluorocarbon

, Authors: Daniel Sheldon, Greg Coates, Mark Crimmin
Version undefined posted 18 August 2020
Posted
Aug 18, 2020
10.26434/chemrxiv.12816497.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Under-Appreciated Source of Reproducibility Issues in Cross-Coupling: Solid-State Decomposition of Primary Sodium Alkoxides in Air

, Authors: Robert Wethman, Joseph Derosa, Van Tran, Taeho Kang, Omar Apolinar, Anuji Abraham, Roman Kleinmans, Steven Wisniewski, John Coombs, Keary Engle
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12818234.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Concise Route to MK-4482 (EIDD-2801)

, Authors: Natarajan Vasudevan, Grace P. Ahlqvist, Catherine P. McGeough, Dinesh J. Paymode, Flavio S. P. Cardoso, Tobias Lucas, Jule-Phillip Dietz, Till Opatz, Timothy F. Jamison, B. Frank Gupton, David Snead
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12818327.v1
 
Category: Catalysis
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Working Paper
, Title:

Volcano-Type Correlation between Particle Size and Catalytic Activity on Hydrodechlorination catalyzed by AuPd Nanoalloy

, Authors: Yuta Uetake, Sachi Mouri, Setsiri Haesuwannakij, Kazu Okumura, Hidehiro Sakurai
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12818783.v1
 
Category: Materials Science
,
Working Paper
, Title:

Heavy-Atom-Free Room-Temperature Phosphorescent Organic Light-Emitting Diodes Enabled by Excited States Engineering

, Authors: Heather Higginbotham, Masato Okazaki, Piotr de Silva, Satoshi Minakata, Youhei Takeda, Przemyslaw Data
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12818837.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Delocalized Cobaltoviologen with Seven Reversibly Accessible Redox States and Highly Tunable Electrochromic Behaviour

, Authors: Iram F. Mansoor, Derek Wozniak, yilei wu, Mark C. Lipke
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12818891.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

, Authors: Jiabo Xu, Linjun Wang
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12820238.v1
 
Category: Catalysis
,
Working Paper
, Title:

Operando X-Ray Absorption Spectroscopy (XAS) Observation of Photoinduced Oxidation in FeNi (Oxy)hydroxide Overlayers on Hematite (α-Fe2O3) Photoanodes for Solar Water Splitting

, Authors: Anton Tsyganok, Paolo Ghigna, Alessandro Minguzzi, Alberto Naldoni, Vadim Murzin, Wolfgang Caliebe, Avner Rothschild, David Ellis
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12820244.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks

, Authors: Stephanie Boer, Li-Juan Yu, Tobias Genet, Kaycee Low, Duncan Cullen, Michael Gardiner, Michelle Coote, Nicholas White
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12812000.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Spatially Controlled Glycocalyx Engineering for Growth Factor Patterning in Embryoid Bodies

, Authors: Matthew R. Naticchia, Logan K. Laubach, honigfort Daniel J., purcell Sean C., Kamil Godula
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12755849.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Asymmetric Bis-PNP Pincer Complexes of Zirconium and Hafnium - a Measure of Hemilability

, Authors: Celia Idelson, Leah Webster, Tobias Krämer, Mark Chadwick
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12820502.v1
 
Category: Catalysis
,
Working Paper
, Title:

Mukaiyama Aldol Reaction Catalyzed by (Benz)imidazolium-Based Halogen Bond Donors

, Authors: Revannath L. Sutar, Nikita Erochok, Stefan Huber
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12820652.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Voltammetric pH Measurements in Unadulterated Foodstuffs, Urine, and Serum with 3D-Printed Graphene/poly(lactic Acid) Electrodes

, Authors: Fakher M. Rabboh, Glen O'Neil
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12698462.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

High Resolution Infrared Spectroscopy of Naphthalene and Cenaphthene Dimers

, Authors: A.K. Lemmens, Pragya Chopra, Diksha Garg, Amanda Steber, Melanie Schnell, W.J. Buma, Anouk Rijs
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12821387.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Trapping an Elusive Fe(IV)-Superoxo Intermediate Inside a Self-Assembled Nanocage at Room Temperature

, Authors: Rahul Gera, Kundan K. Singh, Sayam SenGupta, Jyotishman Dasgupta
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12821816.v1
 
Category: Materials Science
,
Working Paper
, Title:

Optimization of the Bulk Heterojunction of All-smallmolecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

, Authors: Aaron Kirkey, Erik Luber, Bing Cao, Brian Olsen, Jillian Buriak
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12824522.v1
 
Category: Energy
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Working Paper
, Title:

Ambipolar PEDOT-Pendant Tetrachlorinated Perylene Diimide for Symmetric Supercapacitors

, Authors: Mark Miltenburg, Nimrat Obhi, Bryony McAllister, Dwight Seferos
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12824600.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Development of Triantennary N-Acetylgalactosamine Conjugates as Degraders for Extracellular Proteins

, Authors: Yaxian Zhou, peng teng, Weiping Tang
Version undefined posted 19 August 2020
Posted
Aug 19, 2020
10.26434/chemrxiv.12824834.v1
 
Category: Catalysis
,
Working Paper
, Title:

Tropolonate Salts as Acyl Transfer Catalysts for Esterification Reactions under Thermal and Photochemical Conditions

, Authors: Demelza Lyons, Claire Empel, Domenic Pace, An Huy Dinh, Binh Khanh Mai, Rene Koenigs, Thanh Vinh Nguyen
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12824921.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Real-Time Analysis of Methylalumoxane Formation

, Authors: Anuj Joshi, Harmen S. Zijlstra, Elena Liles, Carina Concepcion, Mikko Linnolahti, J Scott McIndoe
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12830942.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HUMAN SARS CoV-2 SPIKE PROTEIN MUTATIONS

, Authors: Lalitha Guruprasad
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12827966.v1
 
Category: Energy
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Working Paper
, Title:

Multifunctional [(CH₃)₃S][FeCl4] Plastic Crystal for Solar Thermal and Electric Energy Storage

, Authors: Jorge Salgado-Beceiro, Juan Manuel Bermudez Garcia, Antonio Llamas-Saiz, Socorro Castro-Garcia, Maria Antonia Señaris-Rodriguez, Francisco Rivadulla, Manuel Sanchez-Andujar
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12830288.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Biolayer Interferometry Provides a Robust Method for Detecting DNA-Binding Small Molecules in Microbial Extracts

, Authors: Ross D. Overacker, Birte Plitzko, Sandra Loesgen
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12830630.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

DECIMER - Towards Deep Learning for Chemical Image Recognition

, Authors: Kohulan Rajan, Achim Zielesny, Christoph Steinbeck
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12464420.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Methyl Radical Initiated Kharasch and Related Reactions

, Authors: Nicholas Tappin, Philippe Renaud
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12834125.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Comparing the Respirable Aerosol Concentrations and Particle Size Distributions Generated by Singing, Speaking and Breathing

, Authors: Gregson, Watson, Orton, Haddrell, McCarthy, Finnie, Nick Gent, Donaldson, Shah, Calder, Bzdek, Costello, Jonathan Reid
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12789221.v1
 
Category: Chemical Education
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Working Paper
, Title:

Inexpensive Open Source Laser Cut Model Kits for the Teaching of Molecular Geometry

, Authors: Sean Adams, J Scott McIndoe
Version undefined posted 20 August 2020
Posted
Aug 20, 2020
10.26434/chemrxiv.12818780.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Memory of Chirality in Room Temperature Flow Electrochemical Reactor

, Authors: Tomas Hardwick, Rossana Cicala, Nisar Ahmed
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.11516967.v4
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Human Neuraminidases Have Reduced Activity Towards Modified Sialic Acids on Glycoproteins

, Authors: Carmanah D. Hunter, Elizabeth Porter, Christopher Cairo
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12510011.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

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

, Authors: Clàudia Climent, Johannes Feist
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12834689.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

, Authors: Anuradha Pallipurath, Francesco Civati, Jonathan Skelton, Dean Keeble, Clare Crowley, Mary-Ellen Crowley, Patrick McArdle, Andrea Erxleben
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12837524.v1
 
Category: Catalysis
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Working Paper
, Title:

Comparative Life Cycle Assessment of Electrochemical Upgrading of CO2 to Fuels and Feedstocks

, Authors: Shariful Nabil, Sean McCoy, Md Kibria
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12837635.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

, Authors: Hossein Khalilian, Gino A. DiLabio
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12839177.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Towards an Understanding of the SEI Formation and Lithium Preferential Plating on Copper

, Authors: Svetlana Menkin, Christopher A. O'Keefe, Anna B. Gunnarsdottir, Sunita Dey, Federico Pesci, Zonghao Shen, Ainara Aguadero, Clare P. Grey
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12839792.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Dendritic Fibrous Nanosilica (DFNS) for RNA Extraction from Cells

, Authors: Ayan Maity, U. S. Sandra, Ullas Kolthur-Seetharam, Vivek Polshettiwar
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12839261.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Stochastic Computing via In Operando Modulation of Rectification in Molecular Tunneling Junctions

, Authors: Xinkai Qiu, Sylvia Rousseva, Gang Ye, Jan C. Hummelen, Ryan Chiechi
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12839714.v1
 
Category: Catalysis
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Working Paper
, Title:

Lewis Base Promoted Delayed Copper Catalysis: Borylative α-C-H Allylation of Alicyclic Amines

, Authors: Borja Pérez-Saavedra, Álvaro Velasco-Rubio, Carlos Saá, Martín Fañanás-Mastral
Version undefined posted 21 August 2020
Posted
Aug 21, 2020
10.26434/chemrxiv.12840239.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Bovine Serum Albumin as A Superior “FP-Tag” for High-Throughput Glycosyltransferase Assay

, Authors: Xinjian Yin, Jiaxin Li, Senhua Chen, Yuping Wu, Zhigang She, Lan Liu, Yue Wang, Zhizeng Gao
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12840776.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigating diversity in polymer-based identity cards using ATR-FTIR spectroscopy and chemometrics

, Authors: Jasmine McGann, Meg Willans, Georgina Sauzier, Mark J. Hackett, Simon W. Lewis, Tonya Trubshoe, John McGinn, Wilhelm van Bronswijk
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.7593032.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Interactive Molecular Dynamics in Virtual Reality (iMD-VR) Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

, Authors: Helen Deeks, Rebecca Walters, Jonathan Barnoud, David Glowacki, Adrian Mulholland
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12834335.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reinvestigation of a Critical Reductive Amination Step Leads to an Optimized Protocol for the Synthesis of N-2-Hydroxybenzylcysteine Peptide Crypto-Thioesters

, Authors: Skander Abboud, Vincent AUCAGNE
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12770156.v3
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Structure-Based Drug Design of an Inhibitor of the SARS-CoV-2 (COVID-19) Main Protease Using Free Software: A Tutorial for Students and Scientists

, Authors: Sheng Zhang, Maj Krumberger, Michael A. Morris, Chelsea Marie T. Parrocha, James H. Griffin, Adam Kreutzer, James S. Nowick
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12791954.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Discovery of a Two-Dimensional Type I Superionic Conductor

, Authors: Alex Rettie, Jingxuan Ding, Michael Johnson, Christos Malliakas, Naresh Osti, Duck Young Chung, Raymond Osborn, Olivier Delaire, Stephan Rosenkranz, Mercouri Kanatzidis
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12753173.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

, Authors: Jiaxing Qu, Vladan Stevanovic, Elif Ertekin, Prashun Gorai
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12844655.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

N-Alkylation of 2-Methoxy-10H-Phenothiazine Revisited. A Facile Entry to Diversely N-substituted Phenothiazine-Coumarin Hybrid Dyes

, Authors: Valentin Quesneau, Kevin Renault, Myriam Laly, Sébastien Jenni, Flavien Ponsot, Anthony ROMIEU
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12844301.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Aqueous Stability of Solid with Computed Pourbaix Diagram using SCAN Functional

, Authors: Zhenbin Wang, Xingyu Guo, Joseph H. Montoya, Jens Kehlet Nørskov
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12844733.v1
 
Category: Catalysis
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Working Paper
, Title:

Bayesian Data Analysis Reveals No Preference for Cardinal Tafel Slopes in CO2 Reduction Electrocatalysis

, Authors: Aditya Limaye, Joy S. Zeng, Adam Willard, Karthish Manthiram
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12844715.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Carborane Guests for Cucurbit[7]uril Facilitate Strong Binding and on Demand Removal

, Authors: Anna Kataki-Anastasakou, Jonathan C. Axtell, Selena Hernandez, RafalM. Dziedzic, Gary J. Balaich, Arnold L. Rheingold, Alexander Spokoyny, Ellen Sletten
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12844820.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

, Authors: Jordan Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Kyu, David Mobley
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12846602.v1
 
Category: Materials Science
,
Working Paper
, Title:

A DNA-Small Molecule Conjugate Modulates the Complexity of Multicomponent Supramolecular Polymerization in Biorelevant Environments

, Authors: Mykhailo Vybornyi, Sjors Wijnands, Byoung-jin Jeon, Omar Saleh, E.W. (Bert) Meijer
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12845930.v1
 
Category: Nanoscience
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Working Paper
, Title:

Alloy CsCdxPb1-xBr3 Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission

, Authors: Muhammad Imran, Julien Ramade, Francesco Di Stasio, Manuela De Franco, Joka Buha, Sandra Van Aert, Luca Goldoni, Simone Lauciello, Mirko Prato, Ivan Infante, Sara Bals, Liberato Manna
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12846050.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

A Single-Step Synthesis of Azetidine-3-Amines

, Authors: Brian J Wang, Matthew Duncton
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12846629.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Stochastic Thermodynamics Analysis of Ultrafast AgAu Nanoshell Dynamics in the Nonlinear Response Regime

, Authors: Guilherme Ferbonink, Thenner S. Rodrigues, Pedro Camargo, Rodrigo Albuquerque, RENE NOME
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12846695.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Graph Networks for Molecular Design

, Authors: Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12843137.v1
 
Category: Materials Science
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Working Paper
, Title:

Engineering Porosity Through Defects in a Giant Pore Metal–Organic Framework

, Authors: Adam Sapnik, Duncan Johnstone, Sean M. Collins, Giorgio Divitini, Alice Bumstead, Christopher Ashling, Philip A. Chater, Tim Johnson, David A. Keen, Thomas Bennett
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12847574.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

, Authors: Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12808526.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Unusual Spectroscopic and Electric Field Sensitivity of a Chromophore with Short Hydrogen Bond: GFP and PYP as Model Systems

, Authors: Chi-Yun Lin, Steven Boxer
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12847913.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

, Authors: junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12808415.v1
 
Category: Catalysis
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Working Paper
, Title:

Visible-Light-Promoted Metal-Free Ammoxidation of C(sp3)-H bonds

, Authors: Kathiravan Murugesan, Karsten Donabauer, Burkhard Koenig
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12854813.v1
 
Category: Catalysis
,
Working Paper
, Title:

The Catalytic Mechanics of Dynamic Surfaces: Stimulating Methods for Promoting Catalytic Resonance

, Authors: Manish Shetty, Amber Walton, Sallye R. Gathmann, M. Alexander Ardagh, Joshua Gopeesingh, Joaquin Resasco, Turan Birol, Qi Zhang, Michael Tsapatsis, Dionisios Vlachos, Phillip Christopher, C. Daniel Frisbie, Omar Abdelrahman, Paul Dauenhauer
Version undefined posted 24 August 2020
Posted
Aug 24, 2020
10.26434/chemrxiv.12818174.v1
 
Category: Polymer Science
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Working Paper
, Title:

An In-Depth Analysis Approach Enabling Precision Single Chain Nanoparticle Design

, Authors: Johanna Engelke, Bryan T. Tuten, Ralf Schweins, Hartmut Komber, Leonie Barner, Laura Plüschke, Christopher Barner-Kowollik, Albena Lederer
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12854636.v1
 
Category: Catalysis
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Working Paper
, Title:

Ni-Catalyzed Electrochemical C(sp2)−C(sp3) Cross-Coupling Reactions

, Authors: Jian Luo, Bo Hu, wenda wu, maowei hu, Tianbiao Liu
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.11813505.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Carboetherification/Hydrogenation for the Synthesis of Amino Alcohols via a Catalytically-Formed Chiral Auxiliary

, Authors: Luca Buzzetti, Mikus Purins, Phillip D. G. Greenwood, Jerome Waser
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12855218.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

A Simple Displacement Aptamer Assay on Resistive Pulse Sensor for Small Molecule Detection

, Authors: Rhushabh Maugi, bernadette gamble, david bunka, Mark Platt
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12855338.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Integral Mass Balance (IMB) Method for Measuring Multicomponent Gas Adsorption Equilibria in Nanoporous Material

, Authors: Darren Broom, Orhan Talu, Michael J. Benham
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12855551.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Necessity and Challenges of Sample Preconcentration in Analysis of Multiple MicroRNAs by Capillary Electrophoresis

, Authors: Liang Hu, Svetlana Krylova, Stanley K. Liu, George M. Yousef, Sergey Krylov
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12857753.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bulk and Surface Chemistry of the Niobium MAX and MXene Phases from Multinuclear Solid-State NMR Spectroscopy

, Authors: Kent Griffith, Michael Hope, Philip J. Reeves, Mark Anayee, Yury Gogotsi, Clare P. Grey
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12858044.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Facile and Divergent Synthesis and Antifungal Evaluation of Drimane Meroterpenoids by Merging Decarboxylative Borylation and Suzuki Coupling

, Authors: Xia Wang, Shasha Zhang, Pengcheng Cui, Shengkun Li
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12714998.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Hydrazine Formation via NiIII-NH2 Radical Coupling in Ni-Mediated Ammonia Oxidation

, Authors: Nina Gu, Paul H. Oyala, Jonas Peters
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12858197.v1
 
Category: Materials Science
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Working Paper
, Title:

Facilitation of Molecular Motion in Nanoparticles and Development of Turn-on Photoacoustic Bioprobe for in Vivo Detection of Nitric Oxide in Encephalitis

, Authors: Ji Qi, Leyan Feng, Xiaoyan Zhang, Haoke Zhang, Liwen Huang, Yutong Zhou, Zheng Zhou, zheng zhao, Xingchen Duan, Fei Xu, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Dan Ding, Xue Xue, Ben Zhong Tang
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12847628.v1
 
Category: Materials Science
,
Working Paper
, Title:

Hypercrosslinked Polymers as a Photocatalytic Platform for Visible-Light-Driven CO2 Photoreduction Using H2O

, Authors: Giulia M. Schukraft, Robert Woodward, Santosh Kumar, Michael Sachs, Salvador Eslava, Camille Petit
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12859559.v1
 
Category: Materials Science
,
Working Paper
, Title:

Rhombohedral Boron Nitride Epitaxy on ZrB2

, Authors: Laurent Souqui, Justinas Palisaitis, Naureen Ghafoor, Henrik Pedersen, Hans Högberg
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12859805.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Electrochemical Aziridination of Internal Alkenes with Primary Amines

, Authors: Maksim Oseka, Gabriele Laudadio, Nicolaas P. van Leest, Marco Dyga, Aloisio de Andrade Bartolomeu, Lukas Goossen, B. de Bruin, Kleber Thiago de Oliveira, Timothy Noel
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12824135.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Bis[Pyrrolyl Ru(II)] Triads: a New Class of Photosensitizers for Metal-Organic Photodynamic Therapy

, Authors: Deborah A. Smithen, Susan Monro, Mitch Pinto, John A. Roque III, Roberto M. Diaz-Rodriguez, Huimin Yin, Colin G. Cameron, Alison Thompson, Sherri A. McFarland
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12824216.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Molint 1.0: An Application Programming Interface Framework for the Computation of Molecular Integrals and Their First Derivatives for the Density-Fitted Methods

, Authors: Uğur Bozkaya
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12824543.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Leaded Aviation Fuel May Present Long-Term Effects on Campus Life from the Adjacent Albert Whitted Airport

, Authors: Joseph Matthews, Madhu Pandey
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12824741.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

, Authors: Zhenpeng Yao, Benjamin Sanchez-Lengeling, N. Scott Bobbitt, Benjamin J. Bucior, Sai Govind Hari Kumar, Sean P. Collins, Thomas Burns, Tom K. Woo, Omar Farha, Randall Q. Snurr, Alan Aspuru-Guzik
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12186681.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Quantum Metrics for Continuous Shape Measures of Molecules

, Authors: Andrei Tchougreeff
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12840572.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

The Virtual Circular Genome Model for Primordial RNA Replication

, Authors: Lijun Zhou, Dian Ding, Jack Szostak
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12847499.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Potential Drug Candidates for SARS-CoV-2 Using Computational Screening and Enhanced Sampling Methods

, Authors: Sadanandam Namsani, Debabrata Pramanik, Mohd Aamir Khan, Sudip Roy, Jayant Singh
Version undefined posted 25 August 2020
Posted
Aug 25, 2020
10.26434/chemrxiv.12254135.v3
 
Category: Physical Chemistry
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Working Paper
, Title:

Protein Denaturation Zero Entropy Temperature, and the Structure of Water Around Hydrophobic and Amphiphilic Solutes

, Authors: kazimieras Tamoliūnas, Nuno Galamba
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12084918.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Targeting Allosteric Pockets of SARS-CoV-2 Main Protease Mpro

, Authors: Zahoor Ahmad Bhat, Dheeraj Chitara, Jawed Iqbal1, Sanjeev. B.S., Arumugam Madhumalar
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12857927.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

, Authors: Sergi Vela, Alan Scheidegger, Raimon Fabregat, Clemence Corminboeuf
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12807026.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Fast Neural Network Engine for Natural Science Language Processing: A Drug-Search Case.

, Authors: Vadim V. Korolev, Artem Mitrofanov, Kirill Karpov, Valery Tkachenko
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12800348.v2
 
Category: Chemical Education
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Working Paper
, Title:

Multiweek Experiments for an Inorganic Chemistry Laboratory Course: Synthesis of Nickel Complexes Supported by a Tetradentate Ligand with an N2O2 Donor Set

, Authors: Joel Collett, Jeanette Krause, Hairong Guan
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12860852.v1
 
Category: Materials Science
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Working Paper
, Title:

Graphene Oxide based Rechargeable Respiratory Masks

, Authors: Stelbin Peter Figerez, Sudeshna Patra, G. Rajalakshmi, Tharangattu Narayanan
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12861170.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Synthesis and Characterization of Amphiphilic Arenephosphonates as Water-Soluble Micellular Radioluminescent Probes

, Authors: David French, Jay G. Simmons, Henry Everitt, Stephen H. Foulger, Gary M. Gray
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12863873.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

REINVENT 2.0 – an AI Tool for De Novo Drug Design

, Authors: Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12058026.v3
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Kinase Inhibitors Can Inhibit SARS-CoV-2 Mpro: A Theoretical Study

, Authors: BN Acharya
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12865016.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Ligand Design for Specific MHC Class I Molecules on the Cell Surface

, Authors: Xizheng Sun, Reika Tokunaga, Yoko Nagai, Ryo Miyahara, Akihiro Kishimura, Shigeru Kawakami, Yoshiki Katayama, Takeshi Mori
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12865688.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Click-Flipped Enzyme Substrate Boosts the Performance of the Diagnostic Screening for Hunter Syndrome

, Authors: Markus Schwarz, Philipp Skrinjar, Michael J. Fink, Stefan Kronister, Thomas Mechtler, Panagiotis Koukos, Alexandre M.J.J. Bonvin, David Kasper, Hannes Mikula
Version undefined posted 26 August 2020
Posted
Aug 26, 2020
10.26434/chemrxiv.12866309.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Selective N-Terminal Cysteine Protein Modification with Cyclopropenones

, Authors: Alena Istrate, Claudio D. Navo, Bárbara B. Sousa, Marta C. Marques, Michael Deery, Andrew Bond, Francisco Corzana, Gonzalo Jiménez-Osés, Gonçalo Bernardes
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12866873.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Flow Control in a Laminate Capillary-Driven Microfluidic Device

, Authors: Ilhoon Jang, David S. Dandy, Brian J. Geiss, Charles Henry, Hyunwoong Kang, Simon Song
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12861017.v1
 
Category: Catalysis
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Working Paper
, Title:

The Dissolution Dilemma for low Pt Loading Polymer Electrolyte Membrane Fuel Cell Catalysts

, Authors: Daniel John Seale Sandbeck, Niklas Mørch Secher, Masanori Inaba, Jonathan Quinson, Jakob Ejler Sørensen, Jakob Kibsgaard, Alessandro Zana, Francesco Bizzotto, Florian D. Speck, Michael T. Y. Paul, Alexandra Dworzak, Carsten Dosche, Mehtap Oezaslan, Ib Chorkendorff, Matthias Arenz, Serhiy Cherevko
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12866672.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Metal Ammonium Phosphates Ion Exchangers for the Remediation of Low-Level Nuclear Wastes

, Authors: Alistair Holdsworth, Harry Eccles, Gary Bond
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12867320.v1
 
Category: Materials Science
,
Working Paper
, Title:

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

, Authors: Matthew Witman, Sanliang Ling, Vitalie Stavila, Pavithra Wijeratne, Hiroyasu Furukawa, Mark Allendorf
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12869702.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Surface Chemical Trapping of Optical Cycling Centers

, Authors: Han Guo, Claire E. Dickerson, Ashley Shin, Changling Zhao, Timothy Atallah, Justin Caram, Wesley C. Campbell, Anastassia N. Alexandrova
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12869900.v1
 
Category: Catalysis
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Working Paper
, Title:

Borophosphate Glass as an Active Media for CuO Nanoparticle Growth: An Efficient Catalyst for Selenylation of Oxadiazoles and Application in Redox Reactions

, Authors: Marcos R. Scheide, Marcos M. Peterle, Sumbal Saba, Jos´e S. S. Neto, Guilherme F. Lenz, Rosane Dias Cezar, Jorlandio F. Felix, Giancarlo V. Botteselle, Ricardo Schneider, Jamal Rafique, antonio luiz braga
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12865490.v1
 
Category: Nanoscience
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Working Paper
, Title:

Topological Metal-Insulator Transition in Narrow Graphene Nanoribbons?

, Authors: Aristides Zdetsis, Eleftherios Economou
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12469607.v2
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Carbenaporphyrins: A Missing Ligand in N-Heterocyclic Carbene Chemistry

, Authors: Theo Maulbetsch, Doris Kunz
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12804032.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural Characterization of Supramolecular Hollow Nanotubes with Atomistic Simulations and SAXS

, Authors: Ilias Patmanidis, Alex H. de Vries, Tsjerk A. Wassenaar, Wenjun Wang, Giuseppe Portale, Siewert-Jan Marrink
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12871379.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Docking of Secondary Metabolites from Psidium guajava L. and Piper nigrum L. to COVID-19 Associated Receptors ACE2, Spike Protein RBD, and TMPRSS2

, Authors: Maurice De Jesus, Jokent Gaza, Hiyas A. Junio, Ricky Nellas
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12867350.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Molecular Docking Studies of Aromatherapy Oils Against SARS-COV-2

, Authors: Maurice De Jesus, Jokent Gaza, Hiyas A. Junio, Ricky Nellas
Version undefined posted 27 August 2020
Posted
Aug 27, 2020
10.26434/chemrxiv.12867308.v1
 
Category: Chemical Education
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Working Paper
, Title:

Lessons from the USMA Faculty Development Workshop in Teaching STEM Courses During COVID-19

, Authors: Eric Mowles, Chi Nguyen, Lam Nguyen, Jared E Hollows, Melissa Eslinger, Eileen Kowalski, F John Burpo, Ryan Limbocker
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12869651.v1
 
Category: Materials Science
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Working Paper
, Title:

Colloidal HgTe Quantum Dot/Graphene Phototransistor with a Spectral Sensitivity Beyond 3 µm

, Authors: Matthias Grotevent, Claudio U. Hail, Sergii Yakunin, Dominik Bachmann, Michel Calame, Dimos Poulikakos, Maksym V. Kovalenko, Ivan Shorubalko
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12871331.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

A Double Bond with Weak σ- and Strong π-Interactions Is Still a Double Bond

, Authors: Cina Foroutan-Nejad
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12871571.v1
 
Category: Materials Science
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Working Paper
, Title:

Inducing Open-shell Character in Porphyrins through Surface-assisted Phenalenyl π−Extension

, Authors: Qiang Sun, Roberto Robles, Nicolas Lorente, Giovanni Bottari, Tomás Torres, Roman Fasel, Pascal Ruffieux, Luis M. Mateos
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12871430.v1
 
Category: Materials Science
,
Working Paper
, Title:

Investigation of Co3Mo and Co6Mo7 Binary Alloys as Electrocatalysts for Hydrogen Evolution Reaction in Acidic Media

, Authors: youyi sun, Alexey Ganin
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12877685.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Assessing Vesicular Monoamine Transport and Toxicity Using Fluorescent False Neurotransmitters

, Authors: Carlie A. Hoffman, Meghan Bucher, Joshua M. Bradner, Lauren Jonas, Kenny Igarza, Gary W. Miller
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12880070.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

A Short Peptide Synthon for Liquid-Liquid Phase Separation

, Authors: Manzar Abbas, Wojciech P. Lipiński, Karina K. Nakashima, Wilhelm T.S. Huck, Evan Spruijt
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12881288.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

MDBenchmark: A Toolkit to Optimize the Performance of Molecular Dynamics Simulations

, Authors: Michael Gecht, Marc Siggel, Max Linke, Gerhard Hummer, Juergen Koefinger
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12546371.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Structural and Functional Annotation of Uncharacterized Protein NCGM946K2_146 of Mycobacterium tuberculosis: An In-Silico Approach

, Authors: Abu Saim Mohammad Saikat
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12881873.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble Analysis

, Authors: Tod D. Romo, Alan Grossfield, Andrea Markelz
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12885203.v1
 
Category: Catalysis
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Working Paper
, Title:

Regioselective Gas-Phase n-Butane Transfer Dehydrogenation via Silica-Supported Pincer-Iridium Complexes

, Authors: Boris Sheludko, Cristina Castro, Chaitanya Khalap, Thomas Emge, Alan Goldman, Fuat E. Celik
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12885491.v1
 
Category: Materials Science
,
Working Paper
, Title:

Iodine Adsorption in Tetrathiafulvalene-Based Covalent Organic Frameworks

, Authors: Jianhong Chang, Hui Li, Xinyu Guan, Cuimei Li, Guangtao Yu, Valentin Valtchev, Yushan Yan, Shilun Qiu, Qianrong Fang
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12886919.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Step-Growth Polymerisation of Alkyl Acrylates via Concomitant Oxa-Michael and Transesterification Reactions

, Authors: Karin Ratzenböck, David Pahovnik, Christian Slugovc
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12886961.v1
 
Category: Materials Science
,
Working Paper
, Title:

Activatable Superparamagnetic Iron Oxide Nanoparticles Scavenge Reactive Oxygen Species in Macrophages and Endothelial Cells

, Authors: Chukwuazam Nwasike, Eunsoo Yoo, Erin Purr, Amber L. Doiron
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12885407.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring the Conformational Dynamics of RNA Dependent RNA Polymerase of SARS-CoV-2 in the Presence of Various Nucleotide Analogues

, Authors: Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12886856.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hypervalent Iodine-Mediated Styrene Hetero- and Homodimerization Initiation Proceeds with Two-Electron Reductive Cleavage

, Authors: Aqeel A. Hussein, Yumiao Ma, Ahmed Al-Yasari
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12350879.v9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Revealing Mechanism and Origin of Reactivity of Au(I)-Catalyzed Functionalized Indenone Formation of Cyclic and Acyclic Acetals of Alkynylaldehydes

, Authors: Aqeel A. Hussein, Hafiz S. Ali
Version undefined posted 28 August 2020
Posted
Aug 28, 2020
10.26434/chemrxiv.12745529.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biosynthesis of Chlorinated Lactylates in Sphaerospermopsis sp. LEGE 00249

, Authors: Kathleen Abt, Raquel Castelo-Branco, Pedro Leao
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12885476.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Precise Control of π-electron Magnetism in Metal-free Porphyrins

, Authors: Yan Zhao, Kaiyue Jiang, Can Li, Yufeng Liu, Chengyang Xu, Wenna Zheng, Dandan Guan, Yaoyi Li, Hao Zheng, Canhua Liu, Weidong Luo, Jinfeng Jia, Xiaodong zhuang, Shiyong Wang
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12886811.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Rigorous Quantification of the statistical significance of COVID-19 lockdown effect on air quality: The case from ground-based measurements in Ontario, Canada

, Authors: Hind A. Al-Abadleh, Martin Lysy, Lucas Neil, Priyesh Patel, Wisam Mohammed, Yara Khalaf
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12887183.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Enhanced Reactivity in Surface-Confined Water of Hierarchically Structured Polymers

, Authors: Marco Beaumont, Paul Jusner, Notburga Gierlinger, Alistair W. T. King, Antje Potthast, Orlando J. Rojas, Thomas Rosenau
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12887297.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids

, Authors: Kara D. Fong, Julian Self, Bryan D. McCloskey, Kristin Persson
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12891074.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

, Authors: David Balcells, Bastian Bjerkem Skjelstad
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12894818.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prediction of Drug-likeness of Central Nervous System Drug Candidates Using a Feed-Forward Neural Network Based on Chemical Structure

, Authors: Yi-Gao Yuan, Xiao Wang
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12887102.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Practical Notes on Building Molecular Graph Generative Models

, Authors: Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12888383.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products

, Authors: Hyunwoo kim, Mingxun Wang, Christopher Leber, Louis-Felix Nothias, Raphael Reher, Kyo Bin Kang, Justin J. J. van der Hooft, Pieter Dorrestein, William Gerwick, Garrison Cottrell
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12885494.v1
 
Category: Energy
,
Working Paper
, Title:

Comparison of Computational Chemistry Methods for the Discovery of Quinone-Based Electroactive Compounds for Energy Storage

, Authors: Qi Zhang, Abhishek Khetan, Süleyman Er
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12893825.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

TIPS-Naphthalene for Efficient Visible-to-UV Photon Upconversion under Sunlight and Room Light

, Authors: Naoyuki Harada, Yoichi Sasaki, Masanori Hosoyamada, Nobuo Kimizuka, Nobuhiro Yanai
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12893918.v1
 
Category: Catalysis
,
Working Paper
, Title:

Engineering of Saccharomyces pastorianus Old Yellow Enzyme 1 for the Synthesis of Pharmacologically Active (S)-Profen Derivatives

, Authors: Guigao Liu, Shang Li, Qinghua Shi, Hengyu Li, Jiyang Guo, Jingping Ouyang, Xian Jia, Lihan Zhang, Song You, Bin Qin
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12894056.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening.

, Authors: Janosch Menke, Oliver Koch
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12894800.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural Effects of Cation Binding to DPPC Monolayers

, Authors: Matti Javanainen, Wei Hua, Ondrej Tichacek, Pauline Delcroix, Lukasz Cwiklik, Heather Allen
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12894962.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Microscopic Description of SARS-CoV-2 Main Protease Inhibition with Michael Acceptors. Strategies for Improving Inhibitors Design

, Authors: Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón
Version undefined posted 31 August 2020
Posted
Aug 31, 2020
10.26434/chemrxiv.12895064.v1
 
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