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

Archive August 2020

2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Catalysis
,
Working Paper
, Title:

Iodolopyrazolium Salts – Synthesis, Derivatizations and Applications

, Authors: Andreas Boelke, Thomas Kuczmera, Lucien Caspers, Enno Lork, Boris Nachtsheim
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 07, 2020
10.26434/chemrxiv.12762179.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 07, 2020
10.26434/chemrxiv.12765002.v1
 
Category: Materials Science
,
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
Posted
Aug 07, 2020
10.26434/chemrxiv.12771623.v1
 
Category: Analytical Chemistry
,
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
Posted
Aug 07, 2020
10.26434/chemrxiv.12776000.v1
 
Category: Inorganic Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12771128.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Jacob Garcia, ryan shaffer, Scott Sayres
Posted
Aug 10, 2020
10.26434/chemrxiv.12774629.v1
 
Category: Materials Science
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12777062.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Linkage Memory in Underivatized Protonated Carbohydrates

, Authors: Abhigya Mookherjee, Sanjit S. Uppal, Taylor A. Murphree, Miklos Guttman
Posted
Aug 10, 2020
10.26434/chemrxiv.12762452.v1
 
Category: Organic Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12751124.v1
 
Category: Inorganic Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12780428.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12519881.v2
 
Category: Earth, Space, and Environmental Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12780482.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12616370.v2
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12781232.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12777359.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12777578.v1
 
Category: Inorganic Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12777566.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12781292.v1
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12781241.v1
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12781310.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12332678.v2
 
Category: Analytical Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12777641.v1
 
Category: Organic Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12780044.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Long-range Stacking Effects of Nucleobases in Charge Transfer

, Authors: Zhongwei Li, Keli Han
Posted
Aug 10, 2020
10.26434/chemrxiv.12782114.v1
 
Category: Inorganic Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12782165.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12782258.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12782270.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 10, 2020
10.26434/chemrxiv.12782411.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 11, 2020
10.26434/chemrxiv.10314647.v2
 
Category: Organic Chemistry
,
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
Posted
Aug 11, 2020
10.26434/chemrxiv.12781277.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

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

Systematic Finite-Temperature Reduction of Crystal Energy Landscapes.

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

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

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

Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

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

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

, Authors: Lichen Bai, seunghwa lee, Xile Hu
Posted
Aug 11, 2020
10.26434/chemrxiv.12661514.v2
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 11, 2020
10.26434/chemrxiv.12787463.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Data Mining Crystallization Kinetics

, Authors: Cameron Brown, Diego Maldonado, Antony Vassileiou, Blair Johnston, Alastair Florence
Posted
Aug 11, 2020
10.26434/chemrxiv.11708286.v3
 
Category: Inorganic Chemistry
,
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
Posted
Aug 11, 2020
10.26434/chemrxiv.12129318.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stacking Effects on Charge Transfer Dynamics in Fluctuating DNA

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

Using Visible Light to Tune Boronic Acid–ester Equilibria

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

Effect of Surface Chemistry on Islet Amyloid Polypeptide Conformation

, Authors: David Cheung
Posted
Aug 12, 2020
10.26434/chemrxiv.12409382.v2
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 12, 2020
10.26434/chemrxiv.12781754.v2
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Marc Hamilton Garner, Gemma C. Solomon
Posted
Aug 12, 2020
10.26434/chemrxiv.12416042.v3
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 12, 2020
10.26434/chemrxiv.12786473.v1
 
Category: Analytical Chemistry
,
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
Posted
Aug 12, 2020
10.26434/chemrxiv.12790256.v1
 
Category: Catalysis
,
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
Posted
Aug 12, 2020
10.26434/chemrxiv.12790268.v1
 
Category: Organic Chemistry
,
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
Posted
Aug 12, 2020
10.26434/chemrxiv.12788390.v1
 
Category: Nanoscience
,
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
Posted
Aug 12, 2020
10.26434/chemrxiv.12793619.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 12, 2020
10.26434/chemrxiv.12793685.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

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

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

, Authors: Quan Jiang, Thomas Cundari
Posted
Aug 13, 2020
10.26434/chemrxiv.11914377.v2
 
Category: Organic Chemistry
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.11671419.v2
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.12551867.v2
 
Category: Analytical Chemistry
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.12794825.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Disulfonated Xantphos for Mass Spectrometric Mechanistic Analysis

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

Behavior of Protein-Inspired Synthetic Random Heteropolymers

, Authors: Shayna Hilburg, Zhiyuan Ruan, Ting Xu, Alfredo Alexander-Katz
Posted
Aug 13, 2020
10.26434/chemrxiv.12798125.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rheological Investigation of Collagen, Fibrinogen, and Thrombin Solutions for Drop-on-Demand 3D Bioprinting

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

Automated Liquid-Level Monitoring and Control using Computer Vision

, Authors: Tara Zepel, Veronica Lai, Lars P. E. Yunker, Jason E. Hein
Posted
Aug 13, 2020
10.26434/chemrxiv.12798143.v1
 
Category: Materials Science
,
Working Paper
, Title:

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
Posted
Aug 13, 2020
10.26434/chemrxiv.12798545.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.12798734.v1
 
Category: Materials Science
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.12800030.v1
 
Category: Materials Science
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.12800096.v1
 
Category: Organometallic Chemistry
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.12800168.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 13, 2020
10.26434/chemrxiv.12546479.v2
 
Category: Materials Science
,
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
Posted
Aug 14, 2020
10.26434/chemrxiv.12436079.v2
 
Category: Physical Chemistry
,
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
Posted
Aug 14, 2020
10.26434/chemrxiv.12799979.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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
Posted
Aug 14, 2020
10.26434/chemrxiv.12801020.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling

, Authors: Samuel Lotz, Alex Dickson
Posted
Aug 14, 2020
10.26434/chemrxiv.12801125.v1
 
Category: Materials Science
,
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
Posted
Aug 14, 2020
10.26434/chemrxiv.12805280.v1
 
Category: Inorganic Chemistry
,
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
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
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
Posted
Aug 14, 2020
10.26434/chemrxiv.12805367.v1
 
Category: Biological and Medicinal Chemistry
,
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
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
Posted
Aug 14, 2020
10.26434/chemrxiv.12806861.v1
 
Category: Theoretical and Computational Chemistry
,
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 17, 2020
10.26434/chemrxiv.12813923.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Sealable Large Pore by DNA Origami on Lipid Membrane

, Authors: Shoji Iwabuchi, Ibuki Kawamata, Satoshi Murata, Shin-ichiro Nomura
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 19, 2020
10.26434/chemrxiv.12818327.v1
 
Category: Catalysis
,
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
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
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
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
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
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
Posted
Aug 19, 2020
10.26434/chemrxiv.12812000.v1
 
Category: Biological and Medicinal Chemistry
,
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
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
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
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
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
Posted
Aug 19, 2020
10.26434/chemrxiv.12821387.v1
 
Category: Inorganic Chemistry
,
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
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
Posted
Aug 19, 2020
10.26434/chemrxiv.12824522.v1
 
Category: Energy
,
Working Paper
, Title:

Ambipolar PEDOT-Pendant Tetrachlorinated Perylene Diimide for Symmetric Supercapacitors

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

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

, Authors: Yaxian Zhou, peng teng, Weiping Tang
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
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
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
Posted
Aug 20, 2020
10.26434/chemrxiv.12827966.v1
 
Category: Energy
,
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
Posted
Aug 20, 2020
10.26434/chemrxiv.12830288.v1
 
Category: Analytical Chemistry
,
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
Posted
Aug 20, 2020
10.26434/chemrxiv.12830630.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DECIMER - Towards Deep Learning for Chemical Image Recognition

, Authors: Kohulan Rajan, Achim Zielesny, Christoph Steinbeck
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
Posted
Aug 20, 2020
10.26434/chemrxiv.12834125.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 20, 2020
10.26434/chemrxiv.12789221.v1
 
Category: Chemical Education
,
Working Paper
, Title:

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

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

Memory of Chirality in Room Temperature Flow Electrochemical Reactor

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

Human Neuraminidases Have Reduced Activity Towards Modified Sialic Acids on Glycoproteins

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

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

, Authors: Clàudia Climent, Johannes Feist
Posted
Aug 21, 2020
10.26434/chemrxiv.12834689.v1
 
Category: Organic Chemistry
,
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
Posted
Aug 21, 2020
10.26434/chemrxiv.12837524.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

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

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

, Authors: Hossein Khalilian, Gino A. DiLabio
Posted
Aug 21, 2020
10.26434/chemrxiv.12839177.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 21, 2020
10.26434/chemrxiv.12839792.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dendritic Fibrous Nanosilica (DFNS) for RNA Extraction from Cells

, Authors: Ayan Maity, U. S. Sandra, Ullas Kolthur-Seetharam, Vivek Polshettiwar
Posted
Aug 21, 2020
10.26434/chemrxiv.12839261.v1
 
Category: Physical Chemistry
,
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
Posted
Aug 21, 2020
10.26434/chemrxiv.12839714.v1
 
Category: Catalysis
,
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
Posted
Aug 21, 2020
10.26434/chemrxiv.12840239.v1
 
Category: Analytical Chemistry
,
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
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
Posted
Aug 24, 2020
10.26434/chemrxiv.7593032.v2
 
Category: Theoretical and Computational Chemistry
,
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
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12770156.v3
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12791954.v2
 
Category: Inorganic Chemistry
,
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
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
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
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12844733.v1
 
Category: Catalysis
,
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12844715.v1
 
Category: Inorganic Chemistry
,
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
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
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12845930.v1
 
Category: Nanoscience
,
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12846050.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Single-Step Synthesis of Azetidine-3-Amines

, Authors: Brian J Wang, Matthew Duncton
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12846695.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph Networks for Molecular Design

, Authors: Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum
Posted
Aug 24, 2020
10.26434/chemrxiv.12843137.v1
 
Category: Materials Science
,
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12847574.v1
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12808526.v1
 
Category: Physical Chemistry
,
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
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12808415.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Kathiravan Murugesan, Karsten Donabauer, Burkhard Koenig
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
Posted
Aug 24, 2020
10.26434/chemrxiv.12818174.v1
 
Category: Polymer Science
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12854636.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Jian Luo, Bo Hu, wenda wu, maowei hu, Tianbiao Liu
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12855218.v1
 
Category: Analytical Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12855338.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12855551.v1
 
Category: Analytical Chemistry
,
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
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12858044.v1
 
Category: Organic Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12714998.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Nina Gu, Paul H. Oyala, Jonas Peters
Posted
Aug 25, 2020
10.26434/chemrxiv.12858197.v1
 
Category: Materials Science
,
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
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
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12859805.v1
 
Category: Organic Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12824135.v1
 
Category: Inorganic Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12824216.v1
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12824543.v1
 
Category: Earth, Space, and Environmental Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12824741.v1
 
Category: Theoretical and Computational Chemistry
,
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
Posted
Aug 25, 2020
10.26434/chemrxiv.12186681.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Metrics for Continuous Shape Measures of Molecules

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

The Virtual Circular Genome Model for Primordial RNA Replication

, Authors: Lijun Zhou, Dian Ding, Jack Szostak
Posted
Aug 25, 2020
10.26434/chemrxiv.12847499.v1
 
Category: Biological and Medicinal Chemistry
,
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
Posted
Aug 25, 2020