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Category: Analytical Chemistry
,
Working Paper
, Title:

Nanoplastic Sizes and Numbers: Quantification by Single Particle Tracking

, Authors: Robert Molenaar, Swarupa Chatterjee, Mireille M. A. E Claessens, Christian Blum
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12383270.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thermodynamics and Kinetics of Protonated Merocyanine Photoacids in Water

, Authors: Cesare Berton, Daniel Maria Busiello, Stefano Zamuner, Euro Solari, Rosario Scopelliti, Farzaneh Fadaei Tirani, Kay Severin, Cristian Pezzato
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12383768.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Influence of Parquet Flooring on the Indoor Air Quality of Private Residence: A Case Study

, Authors: Swaraj Paul
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12383888.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evolutionary Relationships and Sequence-Structure Determinants in Human SARS Coronavirus-2 Spike Proteins for Host Receptor Recognition

, Authors: Lalitha Guruprasad
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12190449.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Silver-Catalyzed Enantioselective Propargylic C–H Bond Amination Through Rational Ligand Design

, Authors: minsoo ju, Emily Zerull, Jessica Roberts, Minxue Huang, Jennifer Schomaker
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12373262.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

, Authors: Jingbai Li, Steven Lopez
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12385940.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Preliminary Study on the Mechanism about Piperine Regulating the Knee Osteoarthritis Based on Network Pharmacological Methods

, Authors: Hao Zhang, Lianshun Wang, Xiaona Liu, Yixin Cao, Tingqi Zhao, Qinyan Yao, Wuriliga Yue, Lan Wu
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12388997.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Selective Electrocatalytic Reduction of Nitrogen to Hydrazine Using a Trinuclear Nickel Complex

, Authors: Paramita Saha, Sk Amanullah, Abhishek Dey
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12386144.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Insights into Kinetics of Magnesium Removal by Titain Yellow Supported on Classic Thiourea-Formaldehyde Resin

, Authors: Khalid Elwakeel
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12387194.v1
 
Category: Materials Science
,
Working Paper
, Title:

Boosting Fast and Stable Potassium-ion Storage by Synergistic Interlayer and Pore-structure Engineering

, Authors: Deping Li, Qing Sun, Yamin Zhang, Xinyue Dai, Fengjun Ji, kaikai Li, Qunhui Yuan, Xingjun Liu, Lijie Ci
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12386126.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Druggability for COVID19 – in Silico Discovery of Potential Drug Compounds Against Nucleocapsid (N) Protein of SARS-CoV-2

, Authors: Manisha Ray, Saurav Sarkar, Surya Narayan Rath
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12387290.v1
 
Category: Catalysis
,
Working Paper
, Title:

Tuning the Water Reduction Through Controlled Nanoconfinement Within an Organic Liquid Matrix

, Authors: Nicolas Dubouis, Alessandra Serva, Roxanne Berthin, Guillaume Jeanmairet, Benjamin Porcheron, Elodie Salager, Mathieu Salanne, Alexis Grimaud
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.11926293.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

, Authors: Shampa Raghunathan, Komal Yadav, V. C. Rojisha, Tanashree Jaganade, V. Prathyusha, Swetha Bikkina, Upakarasamy Lourderaj, U. Deva Priyakumar
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.8010311.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multiconfigurational Dynamics Explain Photochemical Reactivity and Torquoselectivity Towards Fluorinated Polyacetylenes

, Authors: Jordan Cox, Steven Lopez
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.11980827.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Self-Assembly of a Chiral Cubic Three-Connected Net from the High Symmetry Molecules C60 and SnI4

, Authors: Daniel B. Straus, Robert J. Cava
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12196788.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (3CLpro): A Molecular Docking and Simulation Approach to Combat COVID-19

, Authors: Md Tabish Rehman, Mohamed F AlAjmi, Afzal Hussain
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12362333.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structures of Self-Assembled n-Alkanethiols on Gold by Reflection High-Energy Electron Diffraction

, Authors: Mithun Ghosh, Ding-Shyue Yang
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12398552.v1
 
Category: Catalysis
,
Working Paper
, Title:

CO2 Assisted Ethane Oxidative Dehydrogenation over MoO3 and V2O5 Catalysts Supported on Reducible CeO2-TiO2

, Authors: Thu D. Nguyen, Fuat E. Celik, George Tsilomelekis
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12397910.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

, Authors: Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12400631.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2

, Authors: Suliman Adam, Christian Wiebeler, Igor Schapiro
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12400676.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural Analysis of COVID-19 Main Protease and its Interaction with the Inhibitor N3

, Authors: Tika Ram Lamichhane, Madhav Prasad Ghimire
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12400604.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates

, Authors: Anna S. Bondarenko, Ilias Patmanidis, Riccardo Alessandri, Paulo C. T. Souza, Thomas L.C. Jansen, Alex H. de Vries, Siewert-Jan Marrink, Jasper Knoester
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12279956.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design and Scalable Synthesis of Novel N-Alkyl-Hydroxylamine Reagents for the Direct, Fe-Catalyzed Installation of Medicinally Relevant Amines

, Authors: Eric Falk, Szabolcs Makai, Tristan Delcaillau, Laura Gürtler, Bill Morandi
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12389585.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nicotinamide: Seven New Polymorphic Structures Revealed by Melt Crystallization and Crystal Structure Prediction

, Authors: Xizhen Li, Xiao Ou, Bingquan Wang, Haowei Rong, Bing Wang, Chao Chang, Baimei Shi, Lian Yu, Ming Lu
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12387452.v1
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic Aided Removal of Nitrogen Oxides and VOCs from Outdoor Environment: Graphene as a Highway for Electron Mobility in TiO2 Nanoparticles

, Authors: David Maria Tobaldi, Dana Dvoranova, Luc Lajaunie, nejc rozman, Bruno Figueiredo, Maria Paula Seabra, andrijana sever skapin, José Calvino, Vlasta Brezova, Joao Antonio Labrincha
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12389264.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Transition Structures Between Unbound and Bound SARS-CoV-2 Spike Protein to Human ACE2: Potential Targets for Drug Design

, Authors: Nicola Zanna
Version undefined posted 01 June 2020
Posted
Jun 01, 2020
10.26434/chemrxiv.12385967.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computationally Assisted Design of High Signal-to-Noise Photoinduced Electron Transfer-Based Voltage-Sensitive Dyes

, Authors: Rishikesh Kulkarni, Anneliese Gest, Chun Kei Lam, Benjamin Raliski, Feroz James, Maroof Adil, David Schaffer, Yi Wang, Evan Miller
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12401753.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Search of Molecular Ions for Optical Cycling: A Difficult Road

, Authors: Maxim Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson, Anna Krylov
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12401150.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Decoding the Proteome of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) for Cell-Penetrating Peptides Involved in Pathogenesis or Applicable as Drug Delivery Vectors

, Authors: Shiva Hemmati, Yasaman Behzadipour, Mahdi Haddad
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12401306.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Supramolecular Behaviour and Fluorescence of Rhodamine-Functionalised ROMP Polymer

, Authors: Lee Birchall, Sara Shehata, Sean McCarthy, Helena J. Shepherd, Ewan Clark, Christopher Serpell, Stefano Biagini
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12401921.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient Reduction of Electron-Deficient Alkenes Enabled by a Photoinduced Hydrogen Atom Transfer

, Authors: Xacobe Cambeiro, Natalia A. Larionova, Jun Miyatake Ondozabal
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12380330.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Conformal Coating of Orthopedic Plates with X-Ray Scintillators and pH Indicators for X-Ray Excited Luminescence Chemical Imaging Through Tissue.

, Authors: Unaiza Uzair, Chloe Johnson, Shayesteh Beladi-Behbahani, Donald Benza, Yash Raval, Meenakshi Ranasinghe, Gretchen Schober, Tzuen-Rong Tzeng, Jeffrey Anker
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12374900.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease

, Authors: Son Tung Ngo, Ngoc Quynh Anh Pham, Ly Le, Duc-Hung Pham, Van Vu
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12111297.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Breaching the Axial Limits in Ln(III) Single-Ion Magnets Using External Electric Field

, Authors: Arup Sarkar, Rajaraman Gopalan
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12403124.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Assessment of the Organocatalytic Activity of Chiral L-Proline-Based Deep Eutectic Solvents Based on their Structural Features

, Authors: Matteo Tiecco, Diego Alonso, Diego Ros Ñíguez, Gianluca Ciancaleoni, Gabriela Guillena, Diego J. Ramón, Alberto Apio Bonillo, Raimondo Germani
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12403145.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

, Authors: Jiban Jyoti Dash, Priyanka Purohit, Jules Tshishimbi Muya, Biswa Ranjan Meher
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12402545.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ProtyQuant: Comparing Label-Free Shotgun Proteomics Datasets Using Accumulated Peptide Probabilities

, Authors: Robert Winkler
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12404363.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MetalWalls: A Classical Molecular Dynamics Software Dedicated to the Simulation of Electrochemical Systems

, Authors: Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, Guillaume Jeanmairet, Stewart Reed, Alessandra Serva, Roxanne Berthin, Camille Bacon, Sara Bonella, Benjamin Rotenberg, Paul Anthony Madden, Mathieu Salanne
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12389777.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Minimizing HCN in DIC/Oxyma Mediated Amide Bond Forming Reactions

, Authors: Marion Erny, Marika Lundqvist, Jon H. Rasmussen, Olivier Ludemann-Hombouger, Frédéric Bihel, Jan Pawlas
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12404252.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual Screening of Naturally Occurring Antiviral Molecules for SARS-CoV-2 Mitigation Using Docking Tool on Multiple Molecular Targets

, Authors: Shiwani Rana, Sanjay Sharma, Kalyan Sundar Ghosh
Version undefined posted 02 June 2020
Posted
Jun 02, 2020
10.26434/chemrxiv.12403940.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Interactions between Ultrastable Na4Ag44(SR)30 Nanoclusters and Coordinating Solvents: Uncovering the Atomic-scale Mechanism

, Authors: Daniel M. Chevrier, Brian E. Conn, Bo Li, De-En Jiang, Terry P. Bigioni, Amares Chatt, Peng Zhang
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12407117.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Synthesis of Cyclopropanes from Gem-Dialkyl Groups Through Double C–H Activation

, Authors: Antonin Clemenceau, Pierre Thesmar, Maxime Gicquel, Alexandre Le Flohic, Olivier Baudoin
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12408839.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of Phosphatidylcholine Isomers in Imaging Mass Spectrometry Using Gas-Phase Charge Inversion Ion/Ion Reactions

, Authors: Jonathan T. Specker, Steve L. Van Orden, Mark. E. Ridgeway, Boone Prentice
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12408581.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

, Authors: Olga Egorova, Roohollah Hafizi, David C. Woods, Graeme Day
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12407831.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Ion Mobility-Mass Spectrometry Imaging Workflow

, Authors: Daniela Mesa Sanchez, Steve Creger, Veerupaksh Singla, Ruwan T. Kurulugama, John Fjeldsted, Julia Laskin
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12408083.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Kinetic Modeling of Ammonia Decomposition at CVD Conditions

, Authors: Karl Rönnby, Henrik Pedersen, Lars Ojamäe
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12408905.v1
 
Category: Energy
,
Working Paper
, Title:

Industry-applicable, efficient hydrogen evolution reaction through an interface-activated bimetallic electrode with seawater photolysis in alkaline media

, Authors: Ashwani Kumar, Viet Quoc Bui, Jinsun Lee, Amol R. Jadhav, Yoseph Whang, Min Gyu Kim, Yoshiyuki Kawazoe, Hyoyoung Lee
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12380726.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Influence of Solar Activity on Water Clusters. Annual Variations 2015-2019

, Authors: Igor Shevchenko
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12407288.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of promising drug candidates against Non-Structural Protein 15 (NSP15) from SARS-CoV-2: an in silico assisted drug-repurposing studies

, Authors: Rameez Jabeer Khan, Rajat Kumar Jha, Ekampreet Singh, Monika Jain, Gizachew Muluneh Amera, Rashmi Prabha Singh, Jayaraman Muthukumaran, Amit Kumar Singh
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12407711.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Analyses of Immune System Protein Interactome Network, Single-Cell RNA Sequencing of Human Tissues, and Artificial Neural Networks Reveal Potential Therapeutic Targets for Drug Repurposing Against COVID-19

, Authors: Andrés López-Cortés, Patricia Guevara-Ramírez, Nikolaos C Kyriakidis, Carlos Barba-Ostria, Ángela León Cáceres, Santiago Guerrero, Cristian Robert Munteanu, Eduardo Tejera, Esteban Ortiz-Prado, Doménica Cevallos-Robalino, Ana María Gómez J., Katherine Simbaña-Rivera, Adriana Granizo-Martínez, Gabriela Pérez-M, Jennyfer M. García-Cárdenas, Ana Karina Zambrano, Silvana Moreno, Yunierkis Pérez-Castillo, Alejandro Cabrera-Andrade, Lourdes Puig San Andrés, Carolina Proaño-Castro, Jhomayra Bautista, Nelson Varela, Luis Abel Quiñones, Cesar Paz-y-Miño
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12408074.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Peptidyl Acyloxymethyl Ketones as Activity-Based Probes for the Main Protease of SARS-CoV-2

, Authors: Merel Van de Plassche, Marta Barniol-Xicota, Steven Verhelst
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12408548.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Decaarylanthracene with Nine Different Substituents

, Authors: Takashi Asako, Shin Suzuki, Shuhei Tanaka, Eisuke Ota, Junichiro Yamaguchi
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12410093.v1
 
Category: Catalysis
,
Working Paper
, Title:

Poison or Promoter? Investigating the Dual-Role of Carbon Monoxide in Pincer-Iridium-Based Alkane Dehydrogenation Systems via Operando Diffuse Reflectance Infrared Fourier Transform Spectroscopy

, Authors: Boris Sheludko, Cristina Castro, Alan Goldman, Fuat E. Celik
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12402590.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

In Silico Rationalisation of Selectivity and Reactivity in Pd-Catalysed C-H Activation Reactions

, Authors: Liwei Cao, Mikhail Kabeshov, Steve Ley, Alexei Lapkin
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.11961354.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting SARS-CoV-2 Main Protease by Teicoplanin: A Mechanistic Insight by in Silico Studies

, Authors: Faizul Azam
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12408650.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Quantitative Analysis of Ethyl Carbamate in Distillers Grains Co-products and Bovine Plasma by GC-MS

, Authors: Linxing Yao, Kaitlyn Maloley, Corey D. Broeckling, Steve Ensley, Scott Crain, Robert Coffey
Version undefined posted 03 June 2020
Posted
Jun 03, 2020
10.26434/chemrxiv.12410597.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Non-alternant Aromatic Belt: Methylene-bridged [6]Cycloparaphenylene Synthesized from Pillar[6]arene

, Authors: Yuanming Li, Yasutomo Segawa, Akiko Yagi, Kenichiro Itami
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12415166.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural insights into the binding modes of viral RNA-dependent RNA polymerases using a function-site interaction fingerprint method for RNA virus drug discovery

, Authors: zheng zhao, Phil bourne
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12413360.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Three-State-Involving Vibronic Resonance Is a Key to Enhancing Reverse Intersystem Crossing Dynamics of Organoboron-Based Ultrapure Blue Emitters

, Authors: Inkoo Kim, Kwuang Hyun Cho, Soon Ok Jeon, Won-Joon Son, Dongwook Kim, Young Min Rhee, Inkook Jang, Hyeonho Choi, Dae Sin Kim
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12413417.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Positive/Negative Phototropism: Controllable Molecular Actuators with Different Bending Behavior

, Authors: Haoran Wang, Jiapeng Liu, Qiyao Li, Jianyu Zhang, Hao Xing, Peifa Wei, Jingbo Sun, Francesco Ciucci, Jacky W. Y. Lam, Ran Lu, Ben Zhong Tang
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12413459.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proteolysis-Targeting Chimeras (PROTACs) Based on Macrocyclic Tetrapeptides Selectively Degrade Class I Histone Deacetylases 1–3

, Authors: Martin Roatsch, Anja Vogelmann, Daniel Herp, Manfred Jung, Christian Adam Olsen
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12416303.v1
 
Category: Materials Science
,
Working Paper
, Title:

Disentangling Second Harmonic Generation from Multiphoton Photoluminescence in Halide Perovskites using Multidimensional Harmonic Generation

, Authors: Darien Morrow, Matthew Hautzinger, David Lafayette, Jason Scheeler, Lianna Dang, Meiying Leng, Daniel Kohler, Amelia Wheaton, yongping fu, Ilia Guzei, Jiang Tang, Song Jin, John Wright
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12055440.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Exosome-Mimetic Supramolecular Vesicles with Reversible and Controllable Fusion and Fission

, Authors: Jie Li, KANG PENG, Youmei Li, Jianxing Wang, Jianbing Huang, Yun Yan, Dong Wang, Ben Zhong Tang
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12408173.v1
 
Category: Catalysis
,
Working Paper
, Title:

Isonitrile Ruthenium and Iron PNP Complexes: Synthesis, Characterization and Catalytic Assessment for Base-Free Dehydrogenative Coupling of Alcohols

, Authors: Duc Hanh Nguyen, Delphine Merel, Nicolas Merle, Xavier Trivelli, Frederic Capet, Regis Gauvin
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12411020.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

CO2-Mediated Pd-Catalyzed Stereo- and Regioselective Arylation of Free Allylamines

, Authors: Vinod Landge, Justin Maxwell, Pratibha Chand-Thakuri, Mohit Kapoor, Evan Diemler, Michael Young
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.11717184.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mild Deprotection of Dithioacetals by TMSCl / NaI Association in CH3CN

, Authors: Olivier Provot, Yunxin Yao, Guangkuan Zhao, Abdallah Hamze, Mouad Alami
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12417701.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Detection of Estrogenic Hormones Using Plasmonic Nanostructures

, Authors: Ili Farhana Mohamad Ali Nasri, Nigel Johnson, Graham Sharp, Richard M. De La Rue, Marc Sorel, Caroline Gauchotte-Lindsay
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12416423.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Platinum(II) Metallonitrene with a Triplet Ground State

, Authors: Sven Schneider, Jian Sun, Josh Abbenseth, Hendrik verplancke, Martin Diefenbach, Bas de Bruin, David Hunger, christian würtele, Joris van Slageren, Max C. Holthausen
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12417386.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Enhancing Cycling Stability of Tungsten Oxide Supercapacitor Electrodes via a Boron Cluster-Based Molecular Cross-Linking Approach

, Authors: Dahee Jung, Mit Muni, Gustavo Marin, Roshini Ramachandran, Maher F. El-Kady, Tanya Balandin, Richard B. Kaner, Alexander Spokoyny
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12417872.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

α-Bi2Sn2O7: A Potential Room Temperature n-type Oxide Thermoelectric

, Authors: Warda Rahim, Jonathan Skelton, David Scanlon
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12420242.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease

, Authors: Marisa G. Santibáñez-Morán, Edgar López-López, Fernando D. Prieto-Martínez, Norberto Sánchez-Cruz, Jose L. Medina-Franco
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12420860.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformations and Three-Dimensional Structures of Selected SARS-CoV-2 Drug Candidates

, Authors: Karl Kirschner, Javed Razzaq, Rudolf Berrendorf, Wolfgang Heiden
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12058959.v4
 
Category: Catalysis
,
Working Paper
, Title:

Pd/FER vs Pd/SSZ-13 Passive NOx Adsorbers: Adsorbate-controlled Location of Atomically Dispersed Pd(II) in FER Determines High Activity and Stability

, Authors: Konstantin Khivantsev, Xinyi Wei, Libor Kovarik, Nicholas R. Jaegers, Eric D. Walter, Pascaline Tran, Yong Wang, János Szanyi
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12385577.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Thioester Synthesis through Geoelectrochemical CO2 Fixation on Ni Sulfides

, Authors: Norio Kitadai, Ryuhei Nakamura, Masahiro Yamamoto, Satoshi Okada, Wataru Takahagi, Yuko Nakano, Yoshio Takahashi, Ken Takai, Yoshi Oono
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12016779.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Holistic Prediction of pKa in Diverse Solvents Based on Machine Learning Approach

, Authors: Qi Yang, Yao Li, Jin-Dong Yang, Yidi Liu, Long Zhang, Sanzhong Luo, Jin-Pei Cheng
Version undefined posted 04 June 2020
Posted
Jun 04, 2020
10.26434/chemrxiv.12421082.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Covalent Organic Cage Compound Acting as a Supramolecular Shadow Mask for the Regioselective Functionalization of C60

, Authors: Viktoria Leonhardt, Stefanie Fimmel, Ana-Maria Krause, Florian Beuerle
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12424664.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Metal-Chelating Benzothiazole Multifunctional Compounds for the Modulation and 64Cu PET Imaging of Aβ Aggregation

, Authors: Yiran Huang, Hong-Jun Cho, Nilantha Bandara, Liang Sun, Diana Tran, Buck E. Rogers, Liviu M. Mirica
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12421196.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrophobicity as a Parameter to Quantify Relative Efficacy of Receptor Determinants During Host Virus Interaction

, Authors: Om Prakash
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12424376.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Successful Design of a Multivalent Bifunctional Chelator for Diagnostic 64Cu PET Imaging in Alzheimer’s Disease

, Authors: Hong-Jun Cho, Truc T. Huynh, Buck E. Rogers, Liviu M. Mirica
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12425267.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational Protocol to Predict Anti-Kasha Emissions: The Case of Azulene Derivatives

, Authors: Koen Veys, Daniel Escudero
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12425372.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of β-Strand Mediated Protein-Protein Interaction Inhibitors Using Ligand-Directed Fragment Ligation

, Authors: Zsófia Hegedüs Zsófia Hegedüs, Fruzsina Hobor, Deborah K. Shoemark, sergio Celis, Lu-Yun Lian, Chi Trinh, Richard Sessions, Thomas Edwards, Andrew Wilson
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12429569.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A manganese(II)-Based Responsive Contrast Agent Detects Glucose- Stimulated Zinc Secretion from the Mouse Pancreas and Prostate by MRI.

, Authors: Sara Chirayil, Veronica Clavijo-Jordan, Andre F. Martins, Namini Paranawithana, James Soundrarajan, Dean Sherry
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12430082.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Membrane Transporter Determines the Spectrum of Activity of a Potent DNA-Targeted Hybrid Anticancer Agent

, Authors: Xiyuan Yao, Noah Watkins, Heather Brown-Harding, Ulrich Bierbach
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12430067.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Comprehensive SARS-CoV-2 Genomic Analysis Identifies Potential Targets for Drug Repurposing

, Authors: Nithishwer Mouroug Anand, Devang Haresh Liya, Arpit Kumar Pradhan, Nitish Tayal, Abhinav Bansal, Sainitin Donakonda, Ashwin Kumar Jainarayanan
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12430919.v1
 
Category: Materials Science
,
Working Paper
, Title:

Reverse Thinking of Aggregation-Induced Emission Principle: Amplifying Molecular Motions to Boost Photothermal Efficiency of Nanofibers

, Authors: Haoxuan Li, Haifei Wen, Zhijun Zhang, Nan Song, Dong Wang, Ben Zhong Tang
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12431819.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing of FDA-Approved Toremifene to Treat COVID-19 by Blocking the Spike Glycoprotein and NSP14 of SARS-CoV-2

, Authors: William R. Martin, Feixiong Cheng
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12431966.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Origin and Control of Kinetic and Thermodynamic Hysteresis in Clustering of Gold Nanoparticles

, Authors: Joscha Kruse, Stefan Merkens, Andrey Chuvilin, Marek Grzelczak
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12434552.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Simultaneous Inhibition of Entry and Replication of Novel Corona Virus by Grazoprevir: A Computational Drug Repurposing Study

, Authors: Santosh Kumar Behera, Nazmina Vhora, Darshan Contractor, Amit Shard, Dinesh Kumar, Kiran Kalia, Alok Jain
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12434174.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Protein-Controlled Actuation of Dynamic Nucleic Acid Networks Using Synthetic DNA Translators

, Authors: ALESSANDRO BERTUCCI, Alessandro Porchetta, Erica Del Grosso, Tania Patiño, Andrea Idili, Francesco Ricci
Version undefined posted 05 June 2020
Posted
Jun 05, 2020
10.26434/chemrxiv.12424658.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Polymeric Encapsulation of a Ruthenium Polypyridine Complex for Tumor Targeted 1- and 2-Photon Photodynamic Therapy

, Authors: Johannes Karges, Jia Li, Leli Zeng, Hui Chao, Gilles Gasser
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12436457.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Absorption and Circular Dichroism Spectra of Molecular Aggregates with the Full Cumulant Expansion.

, Authors: Lorenzo Cupellini, Filippo Lipparini, Jianshu Cao
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12436487.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Synthesis of Cyclic Nitrones and Oxime Ethers by Chemoselective Allylic Alkylation of Oximes

, Authors: Tobias Sandmeier, Erick Carreira
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12436106.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sequence Analysis and Structure Prediction of SARS-CoV-2 Accessory Proteins 9b and ORF14: Evolutionary Analysis Indicates Close Relatedness to Bat Coronavirus

, Authors: CHITTARANJAN BARUAH, PAPARI DEVI, DHIRENDRA K SHARMA
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12424958.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

124I-Radiolabeling of a Au(III)-NHC Complex for in Vivo Biodistribution Studies

, Authors: Federica Guarra, Alessio Terenzi, Christine Pirker, Rossana Passannante, Dina Baier, Ennio Zangrando, Vanessa Gómez, Tarita Biver, Chiara Gabbiani, Walter Berger, Jordi Llop, Luca Salassa
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.11996970.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

What Is Discoverable and Why We Need Diversity in Science

, Authors: Andrei Yudin
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12436637.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

1- and 2-Photon Phototherapeutic Effects of Ru(II) Polypyridine Complexes in the Hypoxic Centre of Large Multicellular Tumour Spheroids and Tumour-Bearing Mice

, Authors: Johannes Karges, Shi Kuang, Yih Ching Ong, Hui Chao, Gilles Gasser
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12440012.v1
 
Category: Materials Science
,
Working Paper
, Title:

Microstructural Control of Polymers Achieved Using Controlled Phase Separation During 3D Printing with Oligomer Libraries: Dictating Drug Release for Personalized Subdermal Implants

, Authors: Laura Ruiz-Cantu, Gustavo Trindade, Vincenzo Taresco, Zuoxin Zhou, Laurence Burroughs, Elizabeth Clark, Felicity R. A. J. Rose, Morgan Alexander, Christopher Tuck, Richard Hague, Clive Roberts, Derek Irvine, Ricky Wildman
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12440015.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assessing Accuracy of an Analytical Method in silico: Application to “Accurate Constant via Transient Incomplete Separation” (ACTIS)

, Authors: Jean Luc Rukundo, J. C. Yves LeBlanc, Sven Kochmann, Sergey N. Krylov
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12345644.v2
 
Category: Energy
,
Working Paper
, Title:

Enhanced Densification and Conduction Properties of Li5+xLa3Nb2-xZrxO12 Garnet Solid-State Electrolytes Through Zn Doping on the Nb/Zr Site

, Authors: Bo Dong, Linhao Li, Xiao Tao, Mark P. Stockham, Chuan Li, Yongliang Li, Yulong Ding, Peter Slater
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12436736.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

, Authors: Sayma Farabi, Nihar Ranjan Saha, Noushin Anika Khan, Md. Hasanuzzaman
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12440024.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical Characteristics of BIS 2062 Carbon Steel Under Simulated Ocean Acidification Scenario

, Authors: K R DEVIKA, P MUHAMED ASHRAF
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12441920.v1
 
Category: Materials Science
,
Working Paper
, Title:

Influence of Mechanical, Thermal, and Electrical Perturbations on the Dielectric Behaviour of Guest-Encapsulated HKUST-1 Crystals

, Authors: Arun Babal, Jin-Chong Tan
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12442097.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Hydrophobicity Revisited: a Molecular Story

, Authors: David Cavanaugh, Krishnan Chittur
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12442868.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Photoactivatable dihydroalkaloids for cancer theranostics with AIE characteristics

, Authors: Xia Ling, Letao Huang, Youzhen Li, Qing Wan, Zhiming Wang, Anjun Qin, Meng Gao, Ben Zhong Tang
Version undefined posted 08 June 2020
Posted
Jun 08, 2020
10.26434/chemrxiv.12410213.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

, Authors: Serdar Durdagi
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12442736.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Application of In-Silico Reverse Vaccinology for Designing Multi-Epitope Vaccine Against Coronavirus

, Authors: Kumar Sharp, Dr. Shubhangi Dange
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12345653.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pharmacophore Analyses of SARS-CoV-2 Active Main Protease Inhibitors Using Pharmacophore Query and Docking Study

, Authors: Muhammet Karaman
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12443276.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Total Chemical Synthesis of Aureocin A53, Lacticin Q and Their Enantiomeric Counterparts

, Authors: Alexander J. Lander, Xuefei Li, Yi Jin, Louis YP Luk
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12444554.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rationale Based Selection and Prioritization of Antiviral Drugs for COVID-19 Management

, Authors: Rakesh Joshi, Ashok P. Giri, Mahesh J. Kulkarni, mahesh gupta, Savita Verma, Dhruva Chaudhary, Narendra Deshmukh, Anita Chugh
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12429629.v1
 
Category: Catalysis
,
Working Paper
, Title:

Mild Organic Base-Catalyzed Primary Alcohol-Selective Aroylation Reaction Using N-Aroylcarbazoles for Underexplored Prodrugs

, Authors: Yasuaki Morita, Bubwoong Kang, Rubi Nakashima, Yuki Shimizu, Asumi Sakai, Maiko Moriguchi, Yoko Yasuno, Tetsuya Satoh, Tetsuro Shinada, Masaki Kuse
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12444797.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Modular, Self-Assembling Metallaphotocatalyst for Cross Couplings Using the Full Visible-Light Spectrum

, Authors: Susanne Reischauer, Volker Strauss, Bartholomäus Pieber
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12444908.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amentoflavone: A Bifunctional Metal Chelator that Controls the Formation of Neurotoxic Soluble Aβ42 Oligomers

, Authors: Liang Sun, Anuj K. Sharma, Byung-Hee Han, Liviu M. Mirica
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12445505.v1
 
Category: Catalysis
,
Working Paper
, Title:

Accessing 1,2-Amino Alcohols and Diols through Photocatalytic Anti-Markovnikov Difunctionalisation of Ene-Carbamates and Enol Ethers

, Authors: Jerome Waser, Stefano Nicolai, Stephanie G. E. Amos
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12445577.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-Silico Molecular Docking Show Mitocurcumin can Potentially Block Innate Immune Evasion Mechanism of SARS-CoV-2 and Enhance Viral Load Clearance

, Authors: Debojyoti Pal, Rahul Checker, Vijay Kutala, Santosh Sandur
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12439967.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Chemical Perspective to the Anti-Amyloid Action of Compounds and a Nanoparticle Based Assay for Screening Amyloid Inhibitors

, Authors: Nidhi Gour, Bharti Koshti
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.7819661.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correlation Between Water Molecules Identified in Atomic Models of Beta-Galactosidase Determined by Cryo-EM and X-Ray Crystallography

, Authors: Florentina Tofoleanu, Lesley Earl, Frank Pickard, Bernard Brooks
Version undefined posted 09 June 2020
Posted
Jun 09, 2020
10.26434/chemrxiv.12449297.v1
 
Category: Chemical Education
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Working Paper
, Title:

Statement on Diversity & Inclusion at ChemRxiv [Editorial]

, Authors: Marshall Brennan, Jessica Rucker, Roheena Anand, Wolfram Koch, Donna Minton, Fumio Nakamura, Mitsuo Sawamoto, Irina Sens, Zhigang Shuai, Sarah Tegen, Emma WIlson
Version undefined posted 10 June 2020
Posted
Jun 10, 2020
10.26434/chemrxiv.12459404.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chromate Conversion Coating and Alternatives as Corrosion-Resistant Treatments for Metal Parts

, Authors: Isaac Omari, Johanne Penafiel, J Scott McIndoe
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12451208.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Luminescent 4-Pyridyl-Extended Dithieno[3,2-b:2′,3′-d]phospholes

, Authors: Thomas Baumgartner, Paul Demay-Drouhard
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12455357.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In silico Insights on the Allosteric Modulation of the µ-Opioid Receptor and G protein Complex in the Presence of Agonist Ligand BU72 and Potential Positive Allosteric Modulator BMS-986121

, Authors: Mac Kevin Braza, Ricky Nellas
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12453533.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Communication: On the Stability and Necessary Electrophoretic Mobility of Bare Oil Nanodroplets in Water

, Authors: Saranya Pullanchery, Sergey Kulik, Halil I. Okur, Hilton. B. de Aguiar, Sylvie Roke
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12451796.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Potential Binding Efficiency of Antiviral Drug Lopinavir Targeted to the Catalytic Dyad, His41 - Cys145 of SARS CoV -2 Main Protease

, Authors: Muthu Raj S, Manohar M, Mohan M, Ganesh P, Marimuthu K
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12453644.v1
 
Category: Materials Science
,
Working Paper
, Title:

Violet-Blue Aggregation-Induced Emission Emitters for Non-Doped OLEDs with CIEy Smaller than 0.046

, Authors: Pengbo Han, Chengwei Lin, Dongge Ma, Anjun Qin, Ben Zhong Tang
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12445586.v1
 
Category: Catalysis
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Working Paper
, Title:

Bio- and medicinally compatible α-amino acid modification via merging photo-redox and N-heterocyclic carbene catalysis

, Authors: Jie Feng, Ding Du, Kuili Zhang, Jian Gao, Tao Lu, Rui Ma, Zhihao Shi
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12443411.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ultrathin Carbon Nanosheets for Highly-efficient Capacitive K-ion and Zn-ion Storage

, Authors: Yamin Zhang, Zhongpu Wang, Deping Li, Qing Sun, Kangrong Lai, kaikai Li, Qunhui Yuan, Xingjun Liu, Lijie Ci
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12413411.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Anti Hepatitis C Viral Drugs Remdesivir and Uprifosbuvir Derivatives Are Better Inhibitors of SARS Cov2 RNA-Dependent RNA Polymerase Determined by Docking Studies. .

, Authors: Pavan Gudipati, Shyamasri Biswas, pankaj goyal
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12443237.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Study of the Optical Spectra of SARS-CoV-2 Proteins

, Authors: Zhuo Li, Jonathan Hirst
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12451922.v1
 
Category: Materials Science
,
Working Paper
, Title:

Formaldehyde Sensing by Co3O4 Hollow Spheres at Room Temperature

, Authors: Yang Cao, Yongguang Tu, Jingyu Qian, Yong Yang
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12436979.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Dual Nickel/Palladium-Catalyzed Reductive Cross-Coupling Reactions Between Two Phenol Derivatives

, Authors: Baojian Xiong, Yue Li, Yin Wei, Søren Kramer, Zhong Lian
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12448970.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Computational Method for Simulating Thermoset Polymer Curing and Prediction of Thermophysical Properties

, Authors: Jeffrey Sanders, Carla E. Estridge, Matthew B Jackson, Thomas JL Mustard, Samuel J. Tucker, David J. Giesen, Stephen Christensen, Andrea Browning, Mathew D. Halls
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12453989.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Fast, Accurate Enthalpy Differences in Spin Crossover Crystals from DFT+U

, Authors: Miriam Ohlrich, Ben Powell
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12456758.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A Method for Accurately Predicting Solvation Structure

, Authors: Timothy Duignan, Gregory K. Schenter, Christopher J. Mundy, Xiu Song Zhao
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.10288314.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

, Authors: Braden Kelly, William Smith
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.11522133.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Spin-State Dependence of Exchange-Correlation Holes

, Authors: Julia Brüggemann, Christoph R. Jacob
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12312269.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

, Authors: Le Nhan Pham, Salvy P. Russo
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12457709.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical N-Demethylation of 14-Hydroxy Morphinans – Sustainable Access towards Opioid Antagonists

, Authors: Gabriel Glotz, C. Oliver Kappe, David Cantillo
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12458573.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A New Native Mass Spectrometry Platform Identifies Inhibitors of the HSP90 – HOP Protein-Protein Interaction

, Authors: Clinton Veale, Mateos-Jimenez, Maria, Michaelone Vaaltyn, Ronel Müller, Matodzi Makhubu, Mahama Alhassan, Beatriz G. de la Torre, Fernando Albericio, C. Logan Mackay, Adrienne L. Edkins, David Clarke
Version undefined posted 11 June 2020
Posted
Jun 11, 2020
10.26434/chemrxiv.12459800.v1
 
Category: Materials Science
,
Working Paper
, Title:

Acceleration of Lipid Reproduction by Emergence of Microscopic Motion

, Authors: Dhanya Babu, Robert Scanes, Rémi Plamont, Alexander Ryabchun, Federico Lancia, Tibor Kudernac, Stephen P. Fletcher, Nathalie Katsonis
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12454100.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of an Inexpensive Raman-Compatible Substrate for the Construction of a Microarray Screening Platform

, Authors: Isamar Pastrana-Otero, Sayani Majumdar, Aidan E. Gilchrist, Brittney L. Gorman, Brendan A. C. Harley, Mary L. Kraft
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12455816.v1
 
Category: Catalysis
,
Working Paper
, Title:

“Green” Catalyst for the Oxygen Reduction Reaction in Ecological Metal-Air Systems

, Authors: Iliyan Popov, Krum Banov, Yovka Milusheva, Reneta Boukoureshtlieva, Toma Stankulov, Todor Petkov, Tanja Vidaković-Koch, Branimir Banov
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12409451.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Classification of Coffee and Wine with a Microwave Resonator and Deep Learning Machine Technique

, Authors: Hyo Bong Hong, Jae-Chan Jeong, Hans Joachim Krause
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12458252.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Persistent Organic Room-Temperature Phosphorescence in Cyclohexane-Trans-1,2-Bisphthalimide Derivatives: The Dramatic Impact of Heterochiral vs. Homochiral Interactions

, Authors: Ludovic Favereau, Cassandre Quinton, Cyril Poriel, Thierry Roisnel, Denis Jacquemin, Jeanne Crassous
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12458579.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cyclic, Cell-Penetrating Peptides Tailor-Made for the Creation of Peptide Libraries with Intrinsic Cell Permeability

, Authors: Nicolas A. Abrigo, Kara Dods, Koushambi Mitra, Kaylee Newcomb, Anthony Le, Matthew Hartman
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12445226.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Grand canonical rate theory for electrochemical and electrocatalytic systems I: General formulation and proton-coupled electron transfer reactions

, Authors: Marko Melander
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.8068193.v5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Denoising DNA Encoded Library Screens with Sparse Learning

, Authors: Peter Komar, Marko Kalinic
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.11573427.v3
 
Category: Materials Science
,
Working Paper
, Title:

Reversible Control of Gelatin Hydrogel Stiffness Using DNA Crosslinkers

, Authors: Alex Buchberger, Harpinder Saini, Kiarash Rahmani Eliato, Ryan Merkley, Yang Xu, Azadeh Zare, Julio Bernal, Robert Ros, Mehdi Nikkhah, Nicholas Stephanopoulos
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12461918.v1
 
Category: Energy
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Working Paper
, Title:

A Self-Trapping, Bipolar Viologen Bromide Electrolyte for Aqueous Redox Flow Batteries

, Authors: wenda wu, Jian Luo, Fang Wang, Bing Yuan, Tianbiao Liu
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12443654.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Boron-Oxygen Transborylation Strategy for the Asymmetric Reduction of Ketones

, Authors: Kieran Nicholson, Joanne Dunne, Peter DaBell, Alexander Beaton Garcia, Andrew D. Bage, Jamie H. Docherty, Thomas A. Hunt, Thomas Langer, Stephen P. Thomas
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12465236.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Elucidating the Weakly Reversible Cs-Pb-Br Perovskite Nanocrystal Reaction Network with High-Throughput Maps and Transformations

, Authors: Jakob Dahl, Xingzhi Wang, Xiao Huang, Emory Chan, Paul Alivisatos
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12253277.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Orbital Phase Perspective of Goodenough-Kanamori-Anderson Rules (GKA Rules) in Superexchange Interaction

, Authors: Yuji Naruse, Atsushi Takamori
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.10251563.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fast Fragmentation During Surface-Induced Dissociation: An Examination of Peptide Size and Structure

, Authors: George Barnes, Amanda Shlaferman, Monica Strain
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12148431.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

De Novo Design of a Nanopore for DNA Detection Incorporating a β-hairpin Peptide

, Authors: Keisuke Shimizu, Batsaikhan Mijiddorj, Shuhei Yoshida, Shiori Akayama, Yoshio Hamada, akifumi ohyama, Kenji Usui, Izuru Kawamura, Ryuji Kawano
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12286337.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

One-Pot Thiol-Amine Bioconjugation to Maleimides; Simultaneous Stabilisation and Dual Functionalisation

, Authors: Archie Wall, Alfie Wills, Nafsika Forte, Calise Bahou, Lisa Bonin, Karl Nicholls, Michelle Ma, Vijay Chudasama, James Baker
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12465176.v1
 
Category: Materials Science
,
Working Paper
, Title:

Efficient Regioselective Photogeneration of a Five-Membered Azaheterocyclic AIEgen for Cancer Cell Differentiation with Unusual Photoamplification Effect

, Authors: Qiyao Li, Junyi Gong, Ying Li, Ruoyao Zhang, Haoran Wang, Jacky W. Y. Lam, Herman H.-Y. Sung, Ian Duncan Williams, Ryan Tsz Kin Kwok, Jianguo Wang, Hui-min LI, Ben Zhong Tang
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12463457.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Masked Bisketenes as Diels–Alder Dienes

, Authors: Isuru Dissanayake, Jacob Hart, Emma Becroft, Christopher Sumby, Christopher Newton
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12463949.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding Mechanism and Structural Insights into the Identified Protein Target of Covid-19 with In-Vitro Effective Drug Ivermectin

, Authors: Parth Sarthi Sen Gupta, Satyaranjan Biswal, Saroj Kumar Panda, Abhik Kumar Ray, Malay Kumar Rana
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12463946.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Voltammetric pH Sensor for Food and Biological Matrices

, Authors: Federico Maria Vivaldi, Delio Santalucia, Noemi Poma, Andrea Bonini, Pietro Salvo, Lorenzo Del Noce, Bernardo Melai, Arno Kirchhain, Viliam Kolivoska, Romana Sokolova, Magdaléna Hromadovà, Fabio Di Francesco
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12458549.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Mixed Ligand PolyMOFs via RAFT Polymerization

, Authors: Matthew A. Pearson, Mircea Dinca, Jeremiah Johnson
Version undefined posted 12 June 2020
Posted
Jun 12, 2020
10.26434/chemrxiv.12469301.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

How Does Arbidol Inhibit the Novel Coronavirus SARS-CoV-2? Atomistic Insights from Molecular Dynamics Simulations

, Authors: Aditya Padhi, Aniruddha Seal, Timir Tripathi
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12464576.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The SARS-COV-2 Spike Protein Binds Sialic Acids, and Enables Rapid Detection in a Lateral Flow Point of Care Diagnostic Device

, Authors: Alexander N. Baker, Sarah-Jane Richards, Collette S. Guy, Thomas R. Congdon, Muhammad Hasan, Alexander J. Zwetsloot, anne straube, Marc Walker, Simona Chessa, Giulia Pergolizzi, Simone Dedola, Robert Field, Matthew Gibson
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12465680.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

, Authors: Samuel Genheden, Amol Thakkar, Veronika Chadimova, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12465371.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Decoupling Salt- and Polymer-Dependent Dynamics in Polyelectrolyte Complex Coacervates via Salt Addition

, Authors: Frances J. Morin, Marissa L. Puppo, Jennifer Laaser
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12469556.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Detection and Characterization of Mononuclear Pd(I) Complexes

, Authors: Jia Luo, Nigam P. Rath, Liviu M. Mirica
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12470945.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Phosphine-Catalyzed Intermolecular Acylfluorination of Alkynes via a P(V) Intermediate

, Authors: Hayato Fujimoto, Takuya Kodama, Masahiro Yamanaka, Mamoru Tobisu
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12471665.v1
 
Category: Catalysis
,
Working Paper
, Title:

α-Tertiary Dialkyl Ether Synthesis via Reductive Photocatalytic α-Functionalization of Alkyl Enol Ethers

, Authors: Jamie Leitch, Thomas Rossolini, Tatiana Rogova, Darren J. Dixon
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12472145.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Luminescence, Chiroptical, Magnetic and Ab-Initio Crystal-Field Characterizations of an Enantiopure Helicoidal Yb(III) Complex: The Van Vleck Rennaissance

, Authors: Frédéric Gendron, Sebastiano Di Pietro, Laura Abad Galan, François Riobé, Virginie Placide, Laure Guy, Francesco Zinna, Lorenzo Di Bari, Amina Bensalah-Ledoux, Yannick Guyot, Guillaume Pilet, Fabrice Pointillart, Bruno Baguenard, Stephan Guy, Olivier Cador, Olivier MAURY, Boris Le Guennic
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12473375.v1
 
Category: Catalysis
,
Working Paper
, Title:

Taming Troublesome Suzuki-Miyaura Reactions in Water Solution of Surfactants by the Use of Lecithin: A Step Beyond the Micellar Model

, Authors: Chiara Ceriani, Erika Ghiglietti, Mauro Sassi, Sara Mattiello, Luca Beverina
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12473174.v1
 
Category: Catalysis
,
Working Paper
, Title:

Effect of Secondary Additives on the Properties of Vanadium-Aluminum Mixed Oxide Catalysts Used in the Oxidation of Propane

, Authors: Víctor Gabriel Baldovino Medrano, Benjamin Farin, Eric M. Gaigneaux
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12473177.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Photodynamic Controls of Harmful Algal Blooms by an Ultra-efficient and Degradable AIEgen-based Photosensitizer

, Authors: Qiang Yue, Xuewen He, Neng Yan, sidan tian, Chenchen LIU, Wen-Xiong Wang, Liang Luo, Ben Zhong Tang
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12471557.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-Silico Interaction of Hydroxychloroquine Drug with Various Proteins of Coronavirus (SARS-CoV-2): A Computational Approaches to Combat COVID-19

, Authors: Rishee Kalaria, Hiren K. Patel
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12470381.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Terrestrial Trapping of the Interstellar Gas, Phosphorus Nitride

, Authors: Jorge L. Martinez, Sean A. Lutz, daniel beagan, Xinfeng Gao, Maren Pink, Chun-Hsing Chen, veronica carta, Pierre Moënne-Loccoz, Jeremy Smith
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12469046.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Connectivity Map-Based Drug Repurposing Study and Integrative Analysis of Transcriptomic Profiling of SARS-CoV-2 Infection

, Authors: seyedeh zahra mousavi, mojdeh rahmanian, ashkan sami
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12469316.v1
 
Category: Materials Science
,
Working Paper
, Title:

CNC-Milled Superhydrophobic Macroporous Monoliths for 3D Cell Culture

, Authors: Gen Hayase, Daisuke Yoshino
Version undefined posted 15 June 2020
Posted
Jun 15, 2020
10.26434/chemrxiv.12401261.v2
 
Category: Materials Science
,
Working Paper
, Title:

Conjugation of Carboxylated Graphene Quantum Dots with Cecropin P1 for Bacterial Biosensing Applications

, Authors: Jonathan Bruce, Jude Clapper
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12116175.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

, Authors: Kirill Zinovjev, Marc W. van der Kamp
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.11881542.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Drug Repurposing and New Therapeutic Strategies for SARS-CoV-2 Disease Using a Novel Molecular Modeling-AI Hybrid Workflow

, Authors: Scott Bembenek
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12449081.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Natural Abundance Oxygen-17 Solid-State NMR of Metal Organic Frameworks Enhanced by Dynamic Nuclear Polarization

, Authors: Diego Carnevale, Georges Mouchaham, Sujing Wang, Mathieu Baudin, Christian Serre, Geoffrey Bodenhausen, Daniel Abergel
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12477449.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Screening of Some Antiviral Phytochemicals as Drug Leads Against Covid-19

, Authors: Monjur Ahmed Laskar, Moriom Begam, Manabendra Dutta Choudhury
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12478568.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte Carlo

, Authors: John Weber, Emily Churchill, Evan J. Arthur, Andrew Pun, Shiwei Zhang, Richard Friesner, Luis Campos, David R. Reichman, James Shee
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12476279.v1
 
Category: Catalysis
,
Working Paper
, Title:

On the Importance of Catalysis in Photocatalysis: Triggering of Photocatalysis at Well-Defined Anatase TiO2 Crystals Through Facet-Specific Deposition of Oxygen Reduction Cocatalyst

, Authors: Christiane Adler, Dariusz Mitoraj, Igor Krivtsov, Radim Beranek
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12277868.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Transmembrane Potential of Physiologically Relevant Model Membranes: Effects of Membrane Asymmetry

, Authors: Xubo Lin, Alemayehu A. Gorfe
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12478898.v1
 
Category: Materials Science
,
Working Paper
, Title:

Three-Dimensional Large-Pore Covalent Organic Framework with Stp Topology

, Authors: Hui Li,, jiehua ding, Xinyu Guan, Fengqian Chen, Cuiyan Li, Liangkui Zhu, Ming Xue, Yushan Yan, Valentin Valtchev, Shilun Qiu, Qianrong Fang
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12479075.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sustainable Harvesting of Microalgae by Coupling Chitosan Flocculation and Electro-Floatation

, Authors: Lin Zhu, Hui Xu, Weijie Guo, Jianghua Yu, Wenqing Shi
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12479195.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioinspired Divergent Oxidative Cyclization of Strictosidine and Vincoside Derivatives: Second Generation Enantioselective Total Synthesis of (–)-Cymoside

, Authors: Yingchao Dou, Cyrille Kouklovsky, Guillaume Vincent
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12479312.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Simple Approach to Achieve Organic Radicals with Unusual Solid-State Emission and Extraordinary Stability

, Authors: Xueqian ZHAO, zheng zhao, Junyi Gong, Chao Ma,, Parvej Alam, Yanpei wang, Jing Guo, Zebing Zeng, Zikai He, Herman H.-Y. Sung, ian duncan williams, Kam Sing Wong, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12479321.v1
 
Category: Catalysis
,
Working Paper
, Title:

Chiral Amino Alcohols via Catalytic Enantioselective Petasis Borono-Mannich Reactions

, Authors: John Kavouris, Kathryn Kavouris, Victor M. Wambua, Roman Demerzhan, Philip Moquist, Mathew Vetticatt, Scott Schaus
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12479654.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Influence of Crystalline and Shape Anisotropy on Electrochromic Modulation in Doped Semiconductor Nanocrystals

, Authors: Sungyeon Heo, Shin Hum Cho, Clayton J. Dahlman, Ankit Agrawal, Delia J. Milliron
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12479738.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

, Authors: Jin Soo Lim, Jonathan Vandermause, Matthijs A. van Spronsen, Albert Musaelian, Yu Xie, Lixin Sun, Christopher R. O’Connor, Tobias Egle, Nicola Molinari, Jacob Florian, Kaining Duanmu, Robert J. Madix, Philippe Sautet, Cynthia M. Friend, Boris Kozinsky
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.11811660.v4
 
Category: Materials Science
,
Working Paper
, Title:

Hydrothermal Synthesis and Solid-State Laser Refrigeration of Ytterbium-Doped Potassium Lutetium Fluoride (KLF) Microcrystals

, Authors: Xiaojing Xia, Anupum Pant, Xuezhe Zhou, Elena Dobretsova, Alex Bard, Matthew Lim, Joo Yeon Roh, Daniel R. Gamelin, Peter Pauzauskie
Version undefined posted 16 June 2020
Posted
Jun 16, 2020
10.26434/chemrxiv.12330737.v4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Improved Oxidative C-C Bond Formation Reactivity of High-Valent Pd Complexes Supported by a Pseudo-Tridentate Ligand

, Authors: Jason W. Schultz, Nigam P. Rath, Liviu M. Mirica
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12480311.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Potent Inhibitors of ATP Synthase Subunit C (AtpE) from Mycobacterium Tuberculosis Using in Silico Approach

, Authors: Mustafa Alhaji Isa
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12480452.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

, Authors: Mustafa Alhaji Isa
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12480464.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis, Characterization and Biological Evaluation of Novel Tetrasubsituted Imidazole Compounds

, Authors: khurram shahzad, Faheem Abbas, DIGVIJAY PANDEY, Sanila Ajmal, Mudassar Khadim, Muhammad usman tahir
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12480605.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The ORR in Ca2+ Containing DMSO: Reaction Mechanism, Electrode Surface Characterization and Redox Mediation

, Authors: Pawel Peter Bawol, Philip Heinrich Reinsberg, Andreas Koellisch-Mirbach, Christoph Johannes Bondue, Helmut Baltruschat
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12480974.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Accelerating Battery Manufacturing Optimization by Combining Experiments, In Silico Electrodes Generation and Machine Learning

, Authors: Marc Duquesnoy, Teo Lombardo, Mehdi Chouchane, Emiliano Primo, Alejandro A. Franco
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12473501.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Conductivity and Photoconductivity of a p-type Organic Semiconductor under Ultra-Strong Coupling

, Authors: Kalaivanan Nagarajan, Jino George, Anoop Thomas, Eloïse Devaux, Thibault Chervy, Stefano Azzini, Jouaiti Aziz, Mir Wais Hosseini, Anil Kumar, Cyriaque Genet, Nicola Bartolo, Cristiano Ciuti, Thomas Ebbesen
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.7498622.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Optical Properties of Photodynamic Therapy Drugs in Different Environments: The Paradigmatic Case of Temoporfin

, Authors: busenur Aslanoglu, Ilya Yakavets, Vladimir Zorin, Henri-Pierre Lassalle, Francesca Ingrosso, Antonio Monari, Saron Catak
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12118917.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug Repurposing for Covid-19: Discovery of Potential Small-Molecule Inhibitors of Spike Protein-ACE2 Receptor Interaction Through Virtual Screening and Consensus Scoring

, Authors: Sachin Patil, Jeremy Hofer, Pedro J. Ballester, Elena Fattakhova, Juliette DiFlumeri, Autumn Campbell, Michael Oravic
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12482435.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure-Property Relationship Study of N-(Hydroxy)Peptides for the Design of Self-Assembled Parallel β-Sheets.

, Authors: Alexis Richaud, Stephane Roche
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12486236.v1
 
Category: Catalysis
,
Working Paper
, Title:

Redox-neutral Photocatalytic C-H Carboxylation of Arenes and Styrenes with CO2

, Authors: Matthias Schmalzbauer, Thomas D. Svejstrup, Florian Fricke, Peter Brandt, Magnus J. Johansson, Giulia Bergonzini, Burkhard Koenig
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12485786.v1
 
Category: Chemical Education
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Working Paper
, Title:

From Abstract to Manipulatable – The Hybridization Explorer, A Digital Interactive for Studying Orbitals

, Authors: Sarah Wegwerth, Jason S. Overby, Christopher J. Douglas, Julia Winter, Gianna Manchester, Joseph Engalan
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12485810.v1
 
Category: Catalysis
,
Working Paper
, Title:

In Vivo Assembly of Artificial Metalloenzymes and Application in Whole‐Cell Biocatalysis

, Authors: Shreyans Chordia, Siddarth Narasimhan, Alessandra Lucini Paioni, Marc Baldus, Gerard Roelfes
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12485993.v1
 
Category: Energy
,
Working Paper
, Title:

Synchrotron Imaging of Li Metal Anodes in Solid State Batteries Aided by Machine Learning

, Authors: Marm Dixit, Ankit Verma, Wahid Zaman, Xinlin Zhong, Peter Kenesei, Jung-Sang Park, Jonathan Almer, Partha P. Mukherjee, Kelsey Hatzell
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12490859.v1
 
Category: Catalysis
,
Working Paper
, Title:

Effect of Composition and Surface Type on Activity of Transition Metal Oxides and Sulfides for CO2 Electrochemical Reduction

, Authors: Sahithi Ananthaneni, Rees Rankin
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12493031.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Diisobutylene Maleic Acid Copolymer (DIBMA) Lipid Particle: A “Stealth” Membrane Mimetic for Neutron Scattering

, Authors: Rong Guo, Jacob Sumner, Shuo Qian
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12490688.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron Trajectories in Molecular Orbitals

, Authors: Isaiah Sumner, Hannah Anthony
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12047376.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Barium Selective Chemosensing by Diazacrown Ether Naphthalimide Turn-on Fluorophores for Single Ion Barium Tagging

, Authors: pawan thapa, Nick Byrnes, Alena Denisenko, Frank Foss, Ben Jones, James X. Mao, Austin McDonald, Kwangho Nam, Charleston Newhouse, David Nygren, Thanh Thuy Vuong, Katherine Woodruff
Version undefined posted 17 June 2020
Posted
Jun 17, 2020
10.26434/chemrxiv.12479837.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Revealing Ultrafast Two-Electron Transfer Over Tryptophan with Mass Spectrometry

, Authors: Hongying Zhong, Yinghua Qi, Ruowei Jiang, Weidan Li, Xiaojie Yang, Shanshan Jia
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12489926.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Prediction of Molecular Electronic Transitions Using Random Forests

, Authors: Beomchang Kang, Chaok Seok, Juyong Lee
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12482840.v1
 
Category: Biological and Medicinal Chemistry
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In Silico Docking Studies of Antimalarial Drug Hydroxychloroquine to SARS-CoV Proteins :An Emerging Pandemic Worldwide

, Authors: Priyanka H. Jokhakar, Rishee Kalaria, Hiren K. Patel
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12488804.v1
 
Category: Organic Chemistry
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Working Paper
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New Access to the Synthesis of 1,1,4,4-Tetracyanobuta-1,3-Diene-Based Push–pull Chromophores Using Tetracyanoethylene Oxide via [3+2] Cycloaddition-Ring Opening Reactions

, Authors: Arif Hassan Dar, Vijayendran Gowri, Neethu K M, Govindasamy Jayamurugan
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12493757.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation

, Authors: Christoph Bannwarth, Jimmy K. Yu, Edward G. Hohenstein, Todd J. Martínez
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.11828256.v2
 
Category: Biological and Medicinal Chemistry
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An Enzymatic Toolkit for Selective Proteolysis, Detection, and Visualization of Mucin-Domain Glycoproteins

, Authors: D. Judy Shon, Stacy Malaker, Kayvon Pedram, Emily Yang, Venkatesh Krishnan, Oliver Dorigo, Carolyn Bertozzi
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12476369.v1
 
Category: Nanoscience
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Thermo-Responsive Wettability via Surface Roughness Change on Polymer-Coated Titanate Nanorod Brushes Toward Fast and Multi-Directional Droplet Transport

, Authors: Kenji Okada, Yoko Miura, Tomoya Chiya, Yasuaki Tokudome, Masahide Takahashi
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12480152.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal Plants

, Authors: Sahar Qazi, Mustafa Alhaji Isa, Adam Mustapha, Khalid Raza, Ibrahim Alkali Allamin, Muhammad M Ibrahim, Mohammed Mustapha Mohammed
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12480434.v1
 
Category: Physical Chemistry
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Working Paper
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Comment on « N-terminal Protein Tail Acts as Aggregation Protective Entropic Bristles : The SUMO Case »

, Authors: Magalie Sénéchal, Jennifer Bouchenna, Jérôme Vicogne, Oleg Melnyk
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.11822091.v2
 
Category: Inorganic Chemistry
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Bistable Spin-Crossover in a New Series of [Fe(BPP-R)2] 2+ (BPP = 2,6-Bis(pyrazol-1-Yl)pyridine; R =CN) Complexes

, Authors: Senthil Kumar Kuppusamy, Nicolas Del Giudice, Benoit Heinrich, Laurent Douce, Mario Ruben
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12496730.v1
 
Category: Materials Science
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Working Paper
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Fullerene Dissymmetrization as a Means to Achieve Single Enantiomer Electron Acceptors with Maximized Chiroptical Responsiveness

, Authors: Wenda Shi, Francesco Salerno, Alejandro Santana-Bonilla, Matthew Ward, Xueyan Hou, John Dennis, Alasdair Campbell, Kim Jelfs, Matthew Fuchter
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12496040.v1
 
Category: Analytical Chemistry
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Working Paper
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Metabolic Characterisation of Magnetospirillum Gryphiswaldense MSR-1 Using LC-MS-Based Metabolite Profiling

, Authors: Salah Abdelrazig, Laudina Safo, Graham A Rance, Michael W Fay, Eirini Theodosiou, Paul D Topham, Dong-Hyun Kim, Alfred Fernandez-Castane
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12493724.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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The Influence of Electronic Structure Modelling and Junction Structure on First-Principles Chiral Induced Spin Selectivity

, Authors: Martin Sebastian Zöllner, Vladimiro Mujica, Carmen Herrmann
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12497690.v1
 
Category: Materials Science
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Working Paper
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Amino-Functionalization of Vinyl-Substituted Aromatic Diimides by Quantitative and Catalyst-Free Hydroamination

, Authors: Haruki SANEMATSU, Yoshitaka Matsushita, Masayuki TAKEUCHI, Atsuro TAKAI
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12496736.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Reduction in Water Pollution in Yamuna River Due to Lockdown Under COVID-19 Pandemic

, Authors: Mohammad Arif, Rajesh Kumar, shagufta Parveen
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12440525.v1
 
Category: Analytical Chemistry
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A novel sensor for sequential and cellular detection of copper and lactic acid

, Authors: Nidhi Gour, Sumit Kharbanda, Deepak Kumar Pandey, Dheeraj K Singh, Dhiraj Bhatia, Vivek Shinh Kshtriya, chandra kanth P
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.8003507.v4
 
Category: Physical Chemistry
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Working Paper
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How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

, Authors: Eleftherios Lambros, Paesani Lab
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12456215.v1
 
Category: Biological and Medicinal Chemistry
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COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database

, Authors: Daniel Korn, Tesia Bobrowski, Michael Li, Yaphet Kebede, Patrick Wang, Phillips Owen, Gaurav Vaidya, Eugene Muratov, Rada Chirkova, Cristopher Bizon, Alexander Tropsha
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12462623.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening

, Authors: Natalie Eyke, William H. Green, Klavs F. Jensen
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12465299.v1
 
Category: Energy
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Working Paper
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Electrolyte Oxidation Pathways in Lithium-Ion Batteries

, Authors: Bernardine L. D. Rinkel, David S. Hall, Israel Temprano, Clare P. Grey
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12469853.v1
 
Category: Catalysis
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Working Paper
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Iron-Nickel Oxyhydroxide Catalyst from Watts Bath for the Oxygen Evolution Reaction in Water Electrolysis

, Authors: Dario Delgado, Jan Bucher
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12471263.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density

, Authors: Sebastian Dick, Marivi Fernandez-Serra
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.9947312.v3
 
Category: Biological and Medicinal Chemistry
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Dry Heat as a Decontamination Method for N95 Respirator Reuse

, Authors: Chamteut Oh, Elbashir Araud, Joseph V. Puthussery, Hezi Bai, Gemma G. Clark, Vishal Verma, Thanh H. Nguyen
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12290621.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Gold Metallodrugs to Fight the Corona Virus: Inhibitory Effects on the SpikeACE2 Interaction and on PLpro Protease Activity by Auranofin and Gold Organometallics

, Authors: Maria Gil-Moles, Uttara Basu, Rolf Büssing, Henrik Hoffmeister, Sebastian Türck, Agnieszka Varchmin, Ingo Ott
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12488390.v1
 
Category: Organic Chemistry
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Working Paper
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Recent Advances in Stereochemistry Reveal Classification Shortcomings

, Authors: Peter J. Canfield, Linda J. Govenlock, Jeffrey Reimers, Maxwell J. Crossley
Version undefined posted 18 June 2020
Posted
Jun 18, 2020
10.26434/chemrxiv.12488525.v1
 
Category: Analytical Chemistry
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Working Paper
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Effect of MALDI Matrices on Lipid Analyses of Biological Tissues Using MALDI-2 Post-Ionization Mass Spectrometry

, Authors: Josiah McMillen, jarod Fincher, Dustin R. Klein, Jeffrey Spraggins, Richard M. Caprioli
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12494705.v1
 
Category: Biological and Medicinal Chemistry
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in Silico Docking and Molecular Dynamic Simulation of 3-Dehydroquinate Dehydratase from Mycobacterium Tuberculosis Through Virtual Screening and Pharmacokinetics Studies

, Authors: Mustafa Alhaji Isa, Muhammad M Ibrahim
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12498155.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Identification of Diphenoxylate as an Antiviral Agent Against Severe Acute Respiratory Syndrome Coronavirus 2

, Authors: Jin Soo Shin, Eunhye Jung, Yejin Jang, Soo Bong Han, Meehyein Kim
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12496547.v1
 
Category: Analytical Chemistry
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Working Paper
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Expanding the Scope of Detectable Microbial Natural Products by Complementary Analytical Methods and Cultivation Systems

, Authors: Chantal Bader, Patrick Haack, Fabian Panter, Daniel Krug, Rolf Müller
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12497537.v1
 
Category: Inorganic Chemistry
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Working Paper
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Hydrostibination of Alkynes: A Radical Mechanism

, Authors: Josh MacMillan, Katherine Marczenko, Erin Johnson, Saurabh Chitnis
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12497834.v1
 
Category: Inorganic Chemistry
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Halogen-Bonded BODIPY Frameworks with Tunable Optical Features

, Authors: Emrah Özcan, Burcu Dedeoglu, Yurii Chumakov, Ayşe Gül Gürek, Yunus Zorlu, Bünyemin ÇOŞUT, Mehmet Menaf Ayhan
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12501665.v1
 
Category: Chemical Education
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The SIR dynamic model of infectious disease transmission and its analogy with chemical kinetics

, Authors: Cory Simon
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12021342.v6
 
Category: Materials Science
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Working Paper
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Synthesis And Excited State Processes of Arrays Containing Amine-Rich Carbon Dots and Unsymmetrical Rylene Diimides

, Authors: Luka Dordevic, Michele Cacioppo, Francesca Arcudi, Tobias Scharl, Philipp Haines, Alejandro Cadranel, Dirk M. Guldi, Maurizio Prato
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12479993.v2
 
Category: Materials Science
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Working Paper
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Comparison of the Ionic Conductivity Properties of Microporous and Mesoporous MOFs Infiltrated with a Na-Ion Containing IL Mixture

, Authors: Joshua Tuffnell, Jędrzej K. Morzy, Rui Tan, Qilei Song, Caterina Ducati, Thomas Bennett, Siân E. Dutton
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12489986.v1
 
Category: Materials Science
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Working Paper
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Making the Best Use of Excited-State Energy: Multimodality Theranostic Systems Based on NIR-II AIEgens

, Authors: Wenhan XU, Zhijun Zhang, Miaomiao Kang, Heng Guo, Youmei Li, Haifei Wen, Michelle Mei Suet Lee, Zhaoyu Wang, Jacky W. Y. Lam, Ryan Tsz Kin Kwok, Kai Li, Lei Xi, Sijie Chen, Dong Wang, Ben Zhong Tang
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12502127.v1
 
Category: Materials Science
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Working Paper
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Natural Killer Cell Inspired AIE Nanoterminator for Blood-Brain-Barrier Crossing via Tight-Junction Modulation and NIR-II Gliomas Theranostics

, Authors: Guanjun Deng, Xinghua Peng, Zhihong Sun, Wei Zheng, Jia Yu, Lulu Du, Huajie Chen, Ping Gong, Pengfei Zhang, Lintao Cai, Ben Zhong Tang
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12504404.v1
 
Category: Materials Science
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Working Paper
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Crystallographic Characterization of the Metal–Organic Framework Fe2(bdp)3 upon Reductive Cation Insertion*

, Authors: Naomi Biggins, Michael Ziebel, Miguel Gonzalez, Jeffrey R. Long
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12501842.v1
 
Category: Analytical Chemistry
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Working Paper
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Regio- and Stereo-Specific Chemical Depolymerization of High Molecular Weight Polybutadiene and Polyisoprene for Their Analysis by High Resolution FTICR Mass Spectrometry. Comparison with Py-GCxGC-MS, ASAP&DIP-APCI MS and IMS-MS

, Authors: Christian ROLANDO, Carlos Afonso, Marie Hubert-Roux, ziad mahmoud, michel SABLIER, Fabrice BRAY
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12478469.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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High Performance Computing Prediction of Potential Natural Product Inhibitors of SARS-CoV-2 Key Targets

, Authors: Kendall Byler, Joseph Landman, Jerome Baudry
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12497693.v2
 
Category: Materials Science
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Working Paper
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Impact Of Synthesis Route on the Water Oxidation Kinetics of Hematite Photoanodes

, Authors: Camilo A. Mesa, Ludmilla Steier, Benjamin Moss, Laia Francàs, James E. Thorne, Michael Grätzel, James R Durrant
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12505742.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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An In-Silico Study on Selected Organosulfur Compounds as Potential Drugs for SARS-CoV-2 Infection via Binding Multiple Drug Targets

, Authors: Liya Thurakkal, Satyam Singh, Sushabhan Sadhukhan, Mintu Porel
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12505343.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Attacking the SARS-CoV-2 Replication Machinery with the Pathogen Box’s Molecules

, Authors: Cleidy Osorio-Mogollon, Gustavo E. Olivos-Ramirez, Kewin Otazu, Manuel E. Chenet-Zuta, Georcki Ropon-Palacios, Ihosvany Camps, Gabriel M. Jimenez-Avalo, Eduardo Apari-Cossio, Natalia E. Torres-Moreira, Reyna G. Cardenas-Cardenas
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12501791.v1
 
Category: Materials Science
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Working Paper
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Basal Plane Activation in Monolayer MoTe2 for Hydrogen Evolution Reaction via Phase Boundaries

, Authors: Yiqing Chen, Pengfei Ou, Xiaohan Bie, Jun Song
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12501281.v1
 
Category: Chemical Education
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Rethinking Graduate Recruitment Weekends: Using Slack to Make Virtual Recruitment as Effective as In-Person Visits

, Authors: Joshua Gavin, Allen Nguyen, Erin Plasek, Stephanie Stathopoulos, Phillipe Buhlmann, Ian Tonks, Courtney Roberts
Version undefined posted 19 June 2020
Posted
Jun 19, 2020
10.26434/chemrxiv.12501818.v1
 
Category: Analytical Chemistry
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Working Paper
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Improved Annotation of Untargeted Metabolomics Data Through Buffer Modifications That Shift Adduct Mass and Intensity

, Authors: Wenyun Lu, Xi Xing, Lin Wang, Li Chen, Sisi Zhang, Melanie McReynolds, Joshua D Rabinowitz
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12247058.v2
 
Category: Theoretical and Computational Chemistry
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An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields

, Authors: Mert Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta, Adri C.T. van Duin
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12323909.v2
 
Category: Materials Science
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Working Paper
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Oxygen Storage in Transition Metal-Doped Bixbyite Vanadium Sesquioxide Nanocrystals

, Authors: Lauren Reimnitz, Thiri Lwin, Mario Lopez, Delia Milliron
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12504524.v1
 
Category: Physical Chemistry
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Working Paper
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Effect of N atoms on O-Atom Reactivity with Carbon

, Authors: Chenbiao Xu, Timothy Minton
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12510716.v1
 
Category: Physical Chemistry
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Working Paper
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New Theoretical Insight into the Reaction Kinetics of Toluene and Hydroxyl Radicals

, Authors: Xiaoqing Wu, Can Huang, Shiyao Niu, Feng Zhang
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12510731.v1
 
Category: Biological and Medicinal Chemistry
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Selective Functionalization at N2-Position of Guanine in Oligonucleotides via Reductive Amination

, Authors: Bapurao Bhoge, Ishu Saraogi
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12511661.v1
 
Category: Inorganic Chemistry
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Post-Synthetic Modification of Ionic Liquids Using Ligand-Exchange and Redox Coordination Chemistry

, Authors: Michael LeRoy, Austin Mroz, Jenna L. Mancuso, Aaron Miller, Allison Van Cleve, Casey Check, Hendrik Heinz, Christopher H. Hendon, Carl Brozek
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12512675.v1
 
Category: Organic Chemistry
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Anti-Selective [3+2] (Hetero)annulation of Non-Conjugated Alkenes via Directed Nucleopalladation

, Authors: Hui-Qi Ni, Ilia Kevlishvili, Pranali Bedekar, Joyann Barber, Shouliang Yang, Michelle Tran-Dubé, Hou-Xiang Lu, Indrawan McAlpine, Peng Liu, Keary Engle
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.12510038.v1
 
Category: Analytical Chemistry
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Working Paper
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Coupling Droplet Microfluidics with Mass Spectrometry for Ultrahigh-Throughput Analysis up to and Above 30Hz.

, Authors: Emily Kempa, Clive Smith, Xin Li, bruno bellina, Keith Richardson, Steven Pringle, James L. Galman, Nicholas J. Turner, Perdita Barran
Version undefined posted 22 June 2020
Posted
Jun 22, 2020
10.26434/chemrxiv.11836731.v2
 
Category: Physical Chemistry
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Working Paper
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Total Correlation Spectroscopy Across All NMR-Active Nuclei by Mixing at Zero Field

, Authors: Ivan V. Zhukov, Alexey S Kiryutin, Fabien Ferrage, Gerd Buntkowsky, Alexandra V. Yurkovskaya, Konstantin Ivanov
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12471671.v1
 
Category: Materials Science
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Working Paper
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Skyrmion Lattices in Chiral Metal–organic Frameworks

, Authors: Emma Wolpert, François-Xavier Coudert, Andrew Goodwin
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12515594.v1
 
Category: Theoretical and Computational Chemistry
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How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

, Authors: Rishu Khurana, Ashima Bajaj, Md. Ehesan Ali
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12516880.v1
 
Category: Biological and Medicinal Chemistry
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Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach

, Authors: Shafi Ullah Khan, Thet.thet Htar
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12517535.v1
 
Category: Physical Chemistry
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Working Paper
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Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules

, Authors: Naoya Aizawa, Yu Harabuchi, Satoshi Maeda, Yong-Jin Pu
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12203240.v2
 
Category: Physical Chemistry
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Working Paper
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Excited-State Vibration-Polariton Transitions and Dynamics in Nitroprusside

, Authors: Andrea B. Grafton, Adam D. Dunkelberger, Blake S. Simpkins, Johan F. Triana, Federico J. Hernandez, Felipe Herrera, Jeff Owrutsky
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12518555.v1
 
Category: Physical Chemistry
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Working Paper
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A Non-Equilibrium Thermodynamics-Based View of the Kinetics of Autocatalytic Reactions – a Simple Illustrative Example

, Authors: Miloslav Pekař
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12519938.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile

, Authors: James Shee, Martin Head-Gordon
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12522233.v1
 
Category: Biological and Medicinal Chemistry
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SARS-CoV-2 Pocketome: Severe Acute Respiratory Syndrome Coronavirus 2, Pockets Identification for Antiviral & Antimicrobial Phytomolecules and Drug Repurposing

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Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12522515.v1
 
Category: Energy
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Working Paper
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Boosting Li-Ion Transport in Transition Metal-Doped Li2SnO3

, Authors: Yohandys Zulueta, Minh Tho Nguyen, James Dawson
Version undefined posted 23 June 2020
Posted
Jun 23, 2020
10.26434/chemrxiv.12523640.v1
 
Category: Biological and Medicinal Chemistry
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Discovery of Fungal Metabolites Bergenin, Quercitrin and Dihydroartemisinin as Potential Inhibitors Against Main Protease of SARS-CoV-2

, Authors: Ravi Patel, Akash Vanzara, Nimisha Patel, Ajit Vasava, Sachin Patil, Kishore Rajput
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12523136.v1
 
Category: Organic Chemistry
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An Improved Protocol for the Synthesis and Purification of Yariv Reagents

, Authors: Amit Basu, Raghuraj Hoshing, Michael Saladino, Helene Kuhn, David Caianiello, Robert Lusi
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12525284.v1
 
Category: Analytical Chemistry
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Validating Differential Volatilome Profiles in Parkinson’s Disease

, Authors: Eleanor Sinclair, Caitlin Walton-Doyle, Depanjan Sarkar, Katherine A. Hollywood, Joy Milne, Sze Hwy Lim, Tilo Kunath, Anouk Rijs, R.M.A. de Bie, Monty Silverdale, Drupad Trivedi, Perdita Barran
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12525323.v1
 
Category: Biological and Medicinal Chemistry
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In Silico Peptide-Directed Ligand Design Complements Experimental Peptide-Directed Binding for Protein-Protein Interaction Modulator Discovery

, Authors: Lesley A. Howell, Andrew Beekman
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12525503.v1
 
Category: Biological and Medicinal Chemistry
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Modified Cyclodextrins Solubilize Elemental Sulfur in Water and Enable Biological Sulfane Sulfur Delivery

, Authors: Sarah Bolton, Michael Pluth
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12525581.v1
 
Category: Analytical Chemistry
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Working Paper
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Progress Towards Colorimetric and Fluorescent Detection of Carbonyl Sulfide

, Authors: Matthew M. Cerda, Julia M. Fehr, Tobias J. Sherbow, Michael Pluth
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12525647.v1
 
Category: Materials Science
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Working Paper
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Zwitterionic AIEgens: Rational Molecular Design for NIR-II Fluorescence Imaging-Guided Synergistic Phototherapy

, Authors: wei zhu, Miaomiao Kang, qian wu, Zhijun Zhang, yi wu, Chunbin Li, Kai LI, Lei Wang, Dong Wang, Ben Zhong Tang
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12464120.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A Stoichiometric and Pseudo Kinetic Model of Loop Mediated Isothermal Amplification

, Authors: Navjot Kaur, Nikhil Thota, Bhushan Toley
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12540233.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Computational Identification of Drug Lead Compounds for COVID-19 from Moringa Oleifera

, Authors: Dr. Divya Shaji
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12535913.v1
 
Category: Inorganic Chemistry
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Working Paper
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Layered Electrides as Fluoride Intercalation Anodes

, Authors: Steven Hartman, Rohan Mishra
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12535457.v1
 
Category: Physical Chemistry
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Working Paper
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Under Pressure: Mechanochemical Effects on Structure and Ion Conduction in the Sodium-Ion Solid Electrolyte Na3PS4

, Authors: Theodosios Famprikis, O. Ulas Kudu, James Dawson, Pieremanuele Canepa, François Fauth, Emmanuelle Suard, Mohamed Zbiri, Damien Dambournet, Olaf Borkiewicz, Houssny Bouyanfif, Steffen Emge, Clare P. Grey, Sorina Cretu, Jean-Nöel Chotard, Wolfgang Zeier, Saiful Islam, Christian Masquelier
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12477776.v2
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Material Property Targets for Emerging Nanomaterials to Enable Point-of-Use and Point-of-Entry Water Treatment Systems

, Authors: Elvis Eugene, William Phillip, Alexander Dowling
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12526190.v1
 
Category: Inorganic Chemistry
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Working Paper
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Cocrystal Prediction by Artificial Neural Networks

, Authors: Jan-Joris Devogelaer, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Rene de Gelder
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12452849.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Genetic Algorithm-Based Docking of Potent Inhibitors Against SARS-CoV-2 Main Protease: A Comparison Between Natural Products and Synthetic Drugs.

, Authors: Pragadeeshwara Rao R, Tinku Basu
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12526592.v1
 
Category: Catalysis
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Working Paper
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Accelerating Biocatalytic Hydrogenations using the H-Cube Flow Reactor

, Authors: Barnabas Poznansky, Lisa Thompson, Holly Reeve, Kylie Vincent
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12532301.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Molecular Growth upon Ionization of Van Der Waals Clusters Containing HCCH and HCN is a Pathway to Prebiotic Molecules

, Authors: Tamar Stein, Partha P. Bera, Timothy J. Lee, Martin Head-Gordon
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12529631.v1
 
Category: Organic Chemistry
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Working Paper
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Studying the Cellular Distribution of Highly Phototoxic Platinated Metalloporphyrins Using Isotope Labelling

, Authors: Riccardo Rubbiani, Wenyu Wu, Anu Naik, Michele Larocca, Lukas Schneider, Roxane Padrutt, Vipin Babu, Christiane König, Doris Hinger, Caroline Maake, Stefano Ferrari, Gilles Gasser, Bernhard Spingler
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12529565.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Creating Gaussian Process Regression Models for Molecular Simulations Using Adaptive Sampling

, Authors: Matthew J. Burn, Paul Popelier
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12530468.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Reactivity Studies of Cationic Au(III) Difluorides Supported by N-Ligands

, Authors: Lachlan Sharp-Bucknall, Lachlan Barwise, Jason Bennetts, Mohammad Albayer, Jason Dutton
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12543518.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Triple, Mutually Orthogonal Cycloadditions Through the Design of Electronically Activated SNO-OCTs

, Authors: Yun Hu, Jessica M. Roberts, Henry R. Kilgore, Amirah Mat Lani, Ronald Raines, Jennifer Schomaker
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12543254.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

, Authors: Rubén Laplaza, Julia Contreras-Garcia, Patrick Chaquin, Carlos Cardenas, Paul W. Ayers
Version undefined posted 24 June 2020
Posted
Jun 24, 2020
10.26434/chemrxiv.12517457.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

, Authors: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme Day, Jonathan Steed
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12546389.v1
 
Category: Polymer Science
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Working Paper
, Title:

The Synthesis of Peptide-Conjugated Poly(2-Ethyl-2-Oxazoline)-bpoly(L-Lactide) (PEtOx-B-PLA) Polymeric Systems Through the Combination of Controlled Polymerization Techniques and Click Reactions

, Authors: Umut Ugur Ozkose, Sevgi Gulyuz, Melek Parlak Khalily, Salih Ozcubukcu, Asuman Bozkır, Mehmet Atilla Taşdelen, onur alpturk, Özgür Yılmaz
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12546572.v1
 
Category: Materials Science
,
Working Paper
, Title:

Selective, High-Temperature O2 Adsorption in Chemically Reduced, Redox-Active Iron-Pyrazolate Metal–Organic Frameworks

, Authors: Adam Jaffe, Michael Ziebel, David M. Halat, Naomi Biggins, Ryan Murphy, Khetpakorn Chakarawet, Jeffrey A. Reimer, Jeffrey R. Long
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.9922541.v4
 
Category: Catalysis
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Working Paper
, Title:

Minisci C-H Alkylation of Heteroarenes Enabled by Dual Photoredox/bromide Catalysis in Micellar Solutions

, Authors: Marila S. Santos, Martyna Cybularczyk-Cecotka, Burkhard Koenig, Maciej Giedyk
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12213914.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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A Ligand-Directed Approach to Activity-Based Sensing: Developing Palladacycle Fluorescent Probes that Enable Endogenous Carbon Monoxide Detection

, Authors: Johannes Morstein, Denis Höfler, Kohei Ueno, Jonah Jurss, Ryan Walvoord, Kevin Bruemmer, Samir Rezgui, Thomas Brewer, Minoru Saitoe, Brian Michel, Christopher Chang
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12547850.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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In-silico Identification of Novel Drug Target for Osteoarthritisinhuman using System Network Biology Approaches

, Authors: Neha srivastava, Nityendra Shukla, Aditya Trivedi, Dr Prachi srivastava, Prof Prahlad Kishore Seth
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12548030.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease

, Authors: Abd Al-Aziz A. Abu-Saleh, Ibrahim Awad, Arpita Yadav, Raymond A. Poirier
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12548003.v1
 
Category: Catalysis
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Working Paper
, Title:

Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-Phosphate Dehydrogenase

, Authors: Anil Ranu Mhashal, Adrian Romero-Rivera, Lisa S. Mydy, Judith R. Cristobal, Andrew M. Gulick, John Richard, Shina Caroline Lynn Kamerlin
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12550868.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Fluorescence lifetime predicts performance of voltage sensitive fluorophores in cardiomyocytes and neurons

, Authors: Steven Boggess, Julia Lazzari-Dean, Benjamin Raliski, Dong Min Mun, Amy Li, Evan Miller
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.11764368.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Fluorogenic Probe Using a Mislow-Evans Rearrangement for Real-Time Imaging of Hydrogen Peroxide

, Authors: Dianne Pham, Upamanyu Basu, Ivanna Pohorilets, Claudette M. St Croix, Simon Watkins, Kazunori Koide
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12214952.v3
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Discovery of Halogenated Benzothiadiazine Derivatives with Anticancer Activity

, Authors: Bader Huwaimel, Myla Bhakta, Chaitanya A. Kulkarni, Alexander S. Milliken, Feifei Wang, Aimin Peng, Paul Brookes, Paul C. Trippier
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12350912.v2
 
Category: Catalysis
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Working Paper
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Harnessing Chalcogen-bonding Interactions To Establish Conformational Control in Dirhodium(II) Paddlewheel Complexes

, Authors: Takuya Murai, Wenjie Lu, Toshifumi Kuribayashi, Kazuhiro Morisaki, Yoshihiro Ueda, Shohei Hamada, Takahiro Sasamori, Norihiro Tokitoh, Takeo Kawabata, Takumi Furuta
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12547262.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Self-Assembly of N-Heterocyclic Carbenes on Au(111)

, Authors: Alex Inayeh, Ryan Groome, Ishwar Singh, Alex Veinot, Felipe Iima, Roberto Miwa, Cathleen Crudden, Alastair McLean
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12551627.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Docking Adenosine Receptor Ligands to SARS-CoV2 mRNA Cap 2’-O-Methyltransferase

, Authors: David Snyder, Shweta Mehta
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12462080.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

, Authors: Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12429464.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Potential Docking Affinity of Three Approved Drugs Against SARS-CoV-2 for COVID-19 Treatment

, Authors: Venkata Rachakulla, Hemanjali Rachakulla
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12548063.v1
 
Category: Polymer Science
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Working Paper
, Title:

Tertiary Amines Paired with Trialkyl Boranes: A Simple Organocatalyst for Fully Alternating Copolymerization of Carbon Dioxide and Propylene Oxide

, Authors: Xing-Hong Zhang, Ying Wang, Haoke Zhang, Jiraya Kiriratnikom, Xiao-Han Cao, Lan-Fang Hu, Ben Zhong Tang, Jia-Liang Yang
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12522788.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

, Authors: Mustafa Alhaji Isa, Mohammed Mustapha Mohammed
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12505187.v1
 
Category: Physical Chemistry
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Working Paper
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A Kinetic Description of How Interfaces Accelerate Reactions in Micro-Compartments

, Authors: Kevin Wilson, Alexander Prophet, Grazia Rovelli, Megan Willis, Rebecca Rapf, Michael Jacobs
Version undefined posted 25 June 2020
Posted
Jun 25, 2020
10.26434/chemrxiv.12506117.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Solid-State Laser Refrigeration at GPa Pressures

, Authors: Abbie S. Ganas, Elena Dobretsova, Anupum Pant, Baptiste Journaux, Xiaojing Xia, Robert G. Felsted, Peter Pauzauskie
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12493889.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Simulating the Ghost: Quantum Dynamics of the Solvated Electron

, Authors: Jinggang Lan, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi, Vladimir V. Rybkin
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12551234.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Design of a Multi-Use Photoreactor to Enable Visible Light Photocatalytic Chemical Transformations and Labeling in Live Cells

, Authors: Noah Bissonnette, Keun Ah Ryu, Tamara Reyes-Robles, Sharon Wilhelm, Erik Hett, Lee Roberts, Daria Hazuda, Jared Willis, Rob Oslund, Niyi Fadeyi
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12552254.v1
 
Category: Analytical Chemistry
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Working Paper
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Automated Stirring Device for Continuous Stirring While Sampling in Liquid Chromatography Systems

, Authors: Omer Markovitch, Jim Ottelé, Obe Veldman, Sijbren Otto
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12553673.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Synthesis of Atomically Precise Single-Crystalline Ru2-Based Coordination Polymers

, Authors: Wen-Yang Gao, Gerard Van Trieste, David Powers
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12556160.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Crack Tip Field of a Double-Network Gel: Visualizing Covalent Bond Scission by Mechanoradical Polymerization

, Authors: Takahiro Matsuda, Runa Kawakami, Tasuku Nakajima, Jian Ping Gong
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12555419.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Fluorogenic Heparan Sulfate Disaccharide for the Measurement of Heparanase Activity

, Authors: Liang Wu, Norbert Wimmer, Vito Ferro, Gideon J. Davies
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12555272.v1
 
Category: Materials Science
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Working Paper
, Title:

Low-Resistance Monovalent-Selective Cation Exchange Membranes for Energy-Efficient Ion Separations

, Authors: Eyal Wormser, Oded Nir, Eran Edri
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12555230.v1
 
Category: Inorganic Chemistry
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Working Paper
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Zinc Protoporphyrin–trimethylamine-N-Oxide Complex Involves Cholesterol Oxidation Causing Atherosclerosis

, Authors: Navendu Paul,, Rudra Sarkar, Sabyasachi Sarkar
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12548006.v1
 
Category: Catalysis
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Working Paper
, Title:

Utilization of Multicomponent High Entropy Alloys for Production of Hydrogen via Oxidation of Hydrazine

, Authors: Nirmal Kumar, shikha dhakar, Krishanu Biswas, Chandra Sekhar Tiwary, Dr Sudhanshu Sharma
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12501737.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

The Effectiveness of a 3D Printed Hydrogel Membrane to Sustain Algal Growth

, Authors: Ben Caroway, Satchel Malo, Frank Parsons
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12567680.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Amodiaquine as COVID-19 Mpro Inhibitor: A Theoretical Study

, Authors: BN Acharya
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12555137.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Expanding the Chemical Repertoire of DNA Nanomaterials Generated by Rolling Circle Amplification

, Authors: Ysobel Baker, Liyiwen Yuan, jinfeng Chen, Roman Belle, Robert Carlisle, Afaf El-Sagheer, Tom Brown
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12566963.v1
 
Category: Materials Science
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Working Paper
, Title:

Transport Mechanisms Underlying Ionic Conductivity in Nanoparticle-Based Single-Ion Electrolytes

, Authors: Sanket Kadulkar, Delia Milliron, Thomas Truskett, Venkat Ganesan
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12510545.v2
 
Category: Materials Science
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Working Paper
, Title:

Shear-Induced Microporous Nanocomposite Epoxy Thermosets (MiNET)

, Authors: Molla Hasan, Yogin Patel, Arielle R. Gamboa, Michael Grzenda, Valeria Saro-Cortes, Vivek Mhatre, Jonathan Singer
Version undefined posted 26 June 2020
Posted
Jun 26, 2020
10.26434/chemrxiv.12462062.v2
 
Category: Catalysis
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Working Paper
, Title:

Photoinduced Aerobic Iodoarene-Catalyzed Spirocyclization of N-Oxy-Amides to N-Fused Spirolactams

, Authors: Loïc Habert, Kevin Cariou
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12562355.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Double Lock the COVID 19: Inhibit SARS COV 2 Replication and Suppress Inflammation Cytokine Level by the Golden Compounds

, Authors: Zhesheng He, Chunyu Zhang, Zhongying Du, Wencong Zhao, Wenchao Niu, Yucong Gao, Yuhui Dong, Jiadong Fan, Bo he, Peng Cao, Huaidong Jiang, Gong Yong, Xueyun Gao
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12560276.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

What Is Best Strategy for Water Soluble Fluorescence Dyes? – a Case Study Using Long Fluorescence Lifetime DAOTA Dyes

, Authors: Niels Bisballe, Bo W. Laursen
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12562310.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Can “Easy” Chemistry Produce Complex, Diverse and Novel Molecules?

, Authors: Anna Tomberg, Jonas Boström
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12563231.v1
 
Category: Materials Science
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Working Paper
, Title:

Novel Multifunctional Porous Liquid Composite for Recyclable Sequestration, Storage and In-situ Catalytic Conversion of Carbon Dioxide

, Authors: Archita Bhattacharjee, Raj Kumar, KAMENDRA SHARMA
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12562391.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Molecular Characterization of the Surface Excess Charge Layer in Droplets

, Authors: Victor Kwan, Styliani Consta
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.11853405.v3
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Identifying Therapeutic Compounds Targeting RNA-Dependent-RNA-Polymerase of Sars-Cov-2

, Authors: Muhammad Roomi, Muhammad Mahmood, Yaser Khan
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12477761.v4
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Deep Learning for Variational Multi-Scale Molecular Modeling

, Authors: Jun Zhang, Yaokun Lei, Yi Isaac Yang, Yi Qin Gao
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.9640814.v4
 
Category: Organic Chemistry
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Working Paper
, Title:

Aniline-Containing Derivatives of Parthenolide: Synthesis and Anti-Chronic Lymphocytic Leukaemia Activity

, Authors: Alex Quy, Xingjian Li, Louise Male, Tatjana Stankovic, Angelo Agathanggelou, John Fossey
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12546596.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

A Prelude to Biogermylene Chemistry

, Authors: Pritam Mahawar,, Mishi Kaushal Wasson, Mahendra Kumar Sharma, Chandan Kumar Jha, Goutam Mukherjee, Perumal Vivekanandan, Selvarajan Nagendran
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12515512.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Expanding the Scope of Pyclen-Picolinate Lanthanide Chelates to Po-Tential Theranostic Applications

, Authors: Gwladys Nizou, Chiara Favaretto, Francesca Borgna, Pascal V. Grundler, Nathalie Saffon-Merceron, Carlos Platas-Iglesias, Olivier Fougère, Olivier Rousseaux, Nicholas van der Meulen, Cristina Müller, Maryline Beyler, Raphael Tripier
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12570950.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Sea Urchin Pigments as Potential Therapeutic Agents Against the Spike Protein of SARS-CoV-2 Based on in Silico Analysis

, Authors: Elena Susana Barbieri, Tamara Rubilar, Ayelén Gázquez, Marisa Avaro, Erina Noé Seiler, Mercedes Vera-Piombo, Agustín Gittardi, Florencia Chaar, Jimena Pía Fernandez, Lucas Sepulveda
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12568595.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Probing Multivalent Lectin-Carbohydrate Binding via Multifunctional Glycan-Gold Nanoparticles: Implications for Blocking Virus Infection

, Authors: Darshita Budhadev, Emma Poole, Inga Nehlmeier, Yuanyuan Liu, James Hooper, Elizabeth Kalverda, Uchangi Satyaprasad Akshath, Nicole Hondow, W. Bruce Turnbull, Stefan Pöhlmann, Yuan Guo, Dejian Zhou
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12573701.v1
 
Category: Catalysis
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Working Paper
, Title:

A Widely Applicable Dual-Catalytic System for Cross-Electrophile Coupling

, Authors: David Charboneau, Emily L. Barth, Nilay Hazari, Mycah R. Uehling, Susan L. Zultanski
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12574664.v1
 
Category: Catalysis
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Working Paper
, Title:

Differences in the Performance of Allyl Based Palladium Precatalysts for Suzuki-Miyaura Reactions

, Authors: Matthew R. Espinosa, Angelino Doppiu, Nilay Hazari
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12573608.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Multitask Bioactivity Predictions Using Structural Chemical and Cell Morphology Information

, Authors: Maria-Anna Trapotsi, Ian Barrett, Lewis Mervin, Avid M. Afzal, Noé Sturm, Ola Engkvist, Andreas Bender
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12571241.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

On the Local Charge Inhomogeneity and Lithium Distribution in the Superionic Argyrodites Li6PS5X (X = Cl, Br, I)

, Authors: Nicolo Minafra, Marvin Kraft, Tim Bernges, Cheng Li, Roman Schlem, Benjamin Morgan, Wolfgang Zeier
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12360722.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

An in-silico evaluation of COVID-19 main protease with clinically approved drugs

, Authors: TACHOUA Wafa, KABRINE Mohamed, Mamona Mushtaq, Zaheer Ul-Haq
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12318689.v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Indoor Exposure to Commonly Used Disinfectants During the COVID-19 Pandemic

, Authors: Guomao Zheng, Gabriel Filippelli, Amina Salamova
Version undefined posted 29 June 2020
Posted
Jun 29, 2020
10.26434/chemrxiv.12567746.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Deciphering the Allosteric Process of Phaeodactylum tricornutum Aureochrome 1a LOV Domain

, Authors: Hao Tian, Francesco Trozzi, Brian Zoltowski, Peng Tao
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12575954.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires

, Authors: Susanne kröncke, Carmen Herrmann
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12578285.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Exploring the Influence of Substitution on the Structure and Transport Properties in the Sodium Superionic Conductor Na11+xSn2+x(Sb1−yPy)1−xS12

, Authors: Marvin Kraft, Lara Gronych, Theodosios Famprikis, Saneyuki Ohno, Wolfgang Zeier
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12278237.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Three Distinct Torsion Profiles of Electronic Transmission Through Linear Carbon Wires

, Authors: Marc Hamilton Garner, William Bro-Jørgensen, Gemma C. Solomon
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.11901894.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sebum: a window into dysregulation of lipid metabolism in Parkinson’s disease

, Authors: Eleanor Sinclair, Drupad Trivedi, Depanjan Sarkar, Caitlin Walton-Doyle, Joy Milne, Tilo Kunath, Anouk Rijs, Rob Debie, Royston Goodacre, Monty Silverdale, Perdita Barran
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.11603613.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Artificial Intelligence Guided De Novo Molecular Design Targeting COVID-19

, Authors: Srilok Srinivasan, Rohit Batra, Henry Chan, Ganesh Kamath, Mathew J. Cherukara, Subramanian Sankaranarayanan
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12581075.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Integrative in Silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS-CoV-2 Main Protease

, Authors: Nemanja Djokovic, Dusan Ruzic, Teodora Djikic, Sandra Cvijic, Jelisaveta Ignjatovic, Svetlana Ibric, Katarina Baralic, Aleksandra Buha Djordjevic, Marijana Curcic, Danijela Djukic-Cosic, Katarina Nikolic
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12578672.v1
 
Category: Energy
,
Working Paper
, Title:

A High Capacity and High-Rate Anode Material for Lithium-Ion Batteries Based on Bimetallic CoNi-MOFs

, Authors: Shaorui Sun, Ziran Lv, Yanxiao Chai, Shuyuan Li, Yexing Tian, Chunqiang Zhuang, Lirong Zheng, Jun Yu
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12579131.v1
 
Category: Materials Science
,
Working Paper
, Title:

Efficient Killing of Multidrug-Resistant Intracellular Bacteria by AIEgens in Vivo

, Authors: Ying Li, Fei Liu, Jiangjiang Zhang, Xiaoye Liu, Peihong Xiao, Haotian Bai, Shang Chen, Dong Wang, Simon H. P. Sung, Ryan Tsz Kin Kwok, Kui Zhu, Ben Zhong Tang
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12579611.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational study of the strong binding mechanism of SARS-CoV-2 spike and ACE2

, Authors: Cheng Peng, Zhengdan Zhu, Yulong Shi, Xiaoyu Wang, Kaijie Mu, Yanqing Yang, Xinben Zhang, Zhijian Xu, weiliang zhu
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.11877492.v2
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis of Heavily Hydrated La2NiO4 Through Ion Exchange of Its Fluorinated Derivative: A New Route to the Synthesis of Oxyhydroxide Systems

, Authors: cathryn hancock, Peter Slater
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12581321.v1
 
Category: Materials Science
,
Working Paper
, Title:

Boehmite Nanofiber–Polymethylsilsesquioxane Composite Aerogels: Synthesis, Analysis, and Thermal Conductivity Control via Compression Processing

, Authors: Gen Hayase
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12333188.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Identification of Potential Allosteric Inhibitors of the SARS-CoV-2 Helicase

, Authors: Adekunle Rowaiye, Olukemi Onuh, Titilayo Asala, Amoge Ogu, Doofan Bur, Ezinne Nwankwo, Uchenna Orji, Zainab Ibrahim, Jamila Hamza, Adaku Ugorji
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12570551.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials

, Authors: Seref Gul, Onur Ozcan, sinan asar, Alper Okyar, Ibrahim Barıs, Ibrahim Halil Kavakli
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12123204.v3
 
Category: Materials Science
,
Working Paper
, Title:

Experimental Evidence of Two-fold Electromagnetic Enhancement Mechanism of Surface-Enhanced Raman Scattering

, Authors: Samir Kumar, Kouta Tokunaga, Kyoko Namura, Takao Fukuoka, Motofumi Suzuki
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12582101.v1
 
Category: Catalysis
,
Working Paper
, Title:

RetroBioCat: Computer-Aided Synthesis Planning for Biocatalytic Reactions and Cascades

, Authors: William Finnigan, Lorna J. Hepworth, Nicholas J. Turner, Sabine Flitsch
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12571235.v1
 
Category: Catalysis
,
Working Paper
, Title:

Controlling Activity by Self-Assembly – Tuning Perylene Bisimide Photocatalysts for the Hydrogen Evolution Reaction

, Authors: Daniel McDowall, Ben Greeves, Kate McAulay, Ana Fuentes-Caparros, Lisa Thomson, Nikul Khunti, Nathan Cowieson, Michael Nolan, Matthew Wallace, Andrew I. Cooper, Emily R. Draper, Alex Cowan, Dave Adams, Rob Clowes
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12570923.v1
 
Category: Energy
,
Working Paper
, Title:

Rational Design of Donor Acceptor Based Semiconducting Copolymers with High Dielectric Constant

, Authors: Aiswarya Abhisek Mohapatra, Yifan Dong, Puttaraju Boregowda, Ashutosh Mohanty, Aditya Sadhanala, Awadhesh Narayan, Chris McNeill, James R Durrant, Satish Patil, Xuechen Jiao, Priyakumari Chakkingal Parambil
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12561965.v1
 
Category: Catalysis
,
Working Paper
, Title:

An Iron-Based Catalyst Enables The Enantioconvergent Synthesis of Chiral 1,1-Diarylalkanes Through a Suzuki-Miyaura Cross-Coupling Reaction

, Authors: Chet Tyrol, Nang Yone, Connor Gallin, Jeffery Byers
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12582284.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints

, Authors: Obaidur Rahaman, Alessio Gagliardi
Version undefined posted 30 June 2020
Posted
Jun 30, 2020
10.26434/chemrxiv.12581381.v1
 
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