Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]
2024
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

C2: An Asymmetric Specie ?

, Authors: Robson de Farias
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11913669.v1
 
Category: Catalysis
,
Working Paper
, Title:

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active In-Situ Generated Copper Nanoparticles

, Authors: Fatma Pelin Kinik, Tu Ngugen, Mounir Mensi, Christopher Ireland, Kyriakos Stylianou, Berend Smit
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11913933.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Apparent Phototaxis Enabled by Brownian Motion

, Authors: Lukas Niese, Linlin Wang, Sayan Das, Juliane Simmchen
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11914239.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Pyruvate Aldol Condensation Product: A Metabolite that Escaped Synthetic Preparation for Over a Century

, Authors: Andro Rios, Partha Bera, Jennifer Moreno, George Cooper
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11911077.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantum Mechanics-Based Structure Analysis of Cyclic Monoterpene Glycosides from Rhodiola Rosea

, Authors: Yu Tang, J. Brent Friesen, David C. Lankin, James McAlpine, Dejan Nikolić, Matthias Niemitz, David Seigler, James Graham, Shao-Nong Chen, Guido Pauli
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11911065.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

“Anti-Electrostatic” Halogen Bonding

, Authors: Jana Holthoff, Elric Engelage, Robert Weiss, Stefan Huber
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11914884.v1
 
Category: Materials Science
,
Working Paper
, Title:

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue

, Authors: Matthew Cliffe, Evan Keyzer, Andrew Bond, Maxwell A. Astle, Clare P. Grey
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11910873.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Synthetic Glycan Array Containing Cryptococcus Neoformans Glucuronoxylomannan Capsular Polysaccharide Fragments Allows the Mapping of Protective Epitopes

, Authors: Lorenzo Guazzelli, Rebecca Ulc, Anthony Bowen, Conor Crawford, Orla McCabe, Anne J. Jedlicka, Maggie P. Wear, Arturo Casadevall, Stefan Oscarson
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11914905.v1
 
Category: Catalysis
,
Working Paper
, Title:

Artificially Produced UV Light and Challenging Photoreactions Enabled by Upconversion in Water

, Authors: Björn Pfund, Debora M. Steffen, Mirjam R. Schreier, Maria-Sophie Bertrams, Chen Ye, Karl Börjesson, Oliver S. Wenger, Christoph Kerzig
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11914992.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Ceramic Ultrafiltration and Nanofiltration Membrane for Removal of Black Carbon Ink, Blue Dye Ink, Fe3+ and Cu2+ Ions from Water

, Authors: Zhiqiang Wang, Tian Cheng Wang
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11911209.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Does “Dry Hit” Vaping of Vitamin E Acetate Contribute to EVALI? Simulating Toxic Ketene Formation During E-Cigarette Use

, Authors: Milad Narimani, Gabriel da Silva
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11889828.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cross-Linker Control of Vitrimer Flow

, Authors: Bassil El-Zaatari, Jacob Ishibashi, Julia Kalow
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11464968.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal–Ligand Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials

, Authors: Jeffrey Derrick, Matthias Loipersberger, Diana Iovan, Peter T. Smith, Khetpakorn Chakarawet, Jeffrey R. Long, Martin Head-Gordon, Christopher Chang
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11923176.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Iron Pyridyl-Carbene Catalyst for Low Overpotential CO2 reduction to CO: Mechanistic Comparisons with the Ruthenium Analogue and Photochemical Promotion

, Authors: Sergio Gonell, Julio Lloret, Alexander Miller
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.11911383.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Membrane-Binding Peptides for Extracellular Vesicles On-Chip Analysis

, Authors: Alessandro Gori, Alessandro Romanato, Greta Bergamaschi, Alessandro Strada, Paola Gagni, Roberto Frigerio, Dario Brambilla, Riccardo Vago, Silvia Galbiati, Silvia Picciolini, Marzia Bedoni, George G. Daaboul, Marcella Chiari, Marina Cretich
Version undefined posted 02 March 2020
Posted
Mar 02, 2020
10.26434/chemrxiv.9885167.v3
 
Category: Catalysis
,
Working Paper
, Title:

A Physical Model for Understanding the Activation of MoS2 Basalplane Sulfur Atoms for the Hydrogen Evolution Reaction

, Authors: Qin Wu, Mingjie Liu, Mark S. Hybertsen
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11916168.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microfluidic Microbioreactor to Reduce the Cost and Speed Up Optimisation of Protein Production

, Authors: Mayur Parekh, abdulaziz ali, Simon Bateson, Fathi Abugchem, Leon Pybus, Christopher Lennon, Zulfiqur Ali
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11918406.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spin–Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes

, Authors: Nicholas Higdon, Alexandra Barth, Patryk Kozlowski, Ryan Hadt
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11919039.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

, Authors: Mark A. Hix, G. Andres Cisneros
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11916615.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

, Authors: Rishal Aggarwal, David R. Koes
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11910870.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

C(sp3)-H Fluorination with a Copper(II)/(III) Redox Couple

, Authors: Jamey Bower, Andrew Cypcar, Brenda Henriquez, S. Chantal E. Stieber, Shiyu Zhang
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11919093.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Membrane Trafficking Inspired Hydrolysis of Non-Activated Esters at Physiological pH

, Authors: Pradip Kumar Tarafdar, Suman De Sarkar, Raki Mandal, Kingshuk Mahanty, Subhendu Mandal
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11919948.v1
 
Category: Materials Science
,
Working Paper
, Title:

IDM-1, a New Zeolite with Intersecting Medium and Extra-Large Pores Built as an Expansion of Zeolite MFI

, Authors: Luis Angel Villaescusa, Jian Li, Zihao Gao, Junliang Sun, Miguel Camblor
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11920485.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Enantioselective Synthesis of Heterocyclic Vicinal Fluoroamines Using Asymmetric Protonation: A Method Development and Mechanistic Study

, Authors: Matthew Ashford, Chao Xu, john molloy, Cameron Carpenter-Warren, Alexandra Slawin, Andrew Leach, Allan Watson
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11920947.v1
 
Category: Materials Science
,
Working Paper
, Title:

Convolutional Network Analysis of Optical Micrographs

, Authors: Alexander Smith, Nicholas L. Abbott, Victor M. Zavala
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11688924.v2
 
Category: Materials Science
,
Working Paper
, Title:

Nanomechanical Properties and Failure Mechanisms of Two-Dimensional Metal-Organic Framework Nanosheets

, Authors: Zhixin Zeng, Irina Flyagina, Jin-Chong Tan
Version undefined posted 03 March 2020
Posted
Mar 03, 2020
10.26434/chemrxiv.11923149.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Total Synthesis of (–)-Scabrolide a

, Authors: Nicholas Hafeman, Steven A. Loskot, Chris Reimann, Beau P. Pritchett, Scott C. Virgil, Brian Stoltz
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11923632.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

, Authors: Sopanant Datta, Taweetham Limpanuparb
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11424783.v5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Structure and Reactivities of Pentacoordinated Phosphorus–Boron Bonded Compounds

, Authors: Nathan O'Brien, Naokazu Kano, Nizam Havare, Ryohei Uematsu, Romain Ramozzi, Keiji Morokuma
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11822676.v2
 
Category: Materials Science
,
Working Paper
, Title:

Order and Disorder in Layered Double Hydroxides: Lessons Learned from the Green Rust Sulphate - Nikischerite Series.

, Authors: Knud Dideriksen, Laura Voigt, Marco Mangayayam, Simon H. J. Eiby, Case M. van Genuchten, Cathrine Frandsen, Kirsten M. Ø. Jensen, Susan Stipp, Dominique J. Tobler
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11925507.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Recognition-Control and Host-Guest Interactions in High-Symmetry Cocrystals of Fullerenes with Cubane and Mesitylene

, Authors: Gábor Bortel, Éva Kováts, Dávid Földes, Emma Jakab, Gábor Durkó, Sándor Pekker
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11925618.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydrogen-Bond Driven Chemical Separations: Elucidating the Inter-facial Steps of Self-Assembly in Solvent Extraction

, Authors: Azhad U. Chowdhury, Lu Lin, Benjamin Doughty
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11926860.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

3D Convolutional Neural Networks and a CrossDocked Dataset for Structure-Based Drug Design

, Authors: Paul Francoeur, Tomohide Masuda, David R. Koes
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11833323.v2
 
Category: Materials Science
,
Working Paper
, Title:

A Semiconductive and Microporous One-Dimensional Tubular Metal-Organic Framework

, Authors: Mehmet Menaf Ayhan, Ceyda Bayraktar, Kai Yu, Gabriel Hanna, Ozgur Yazaydin, Yunus Zorlu, Gündoğ Yücesan
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11920026.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

DNA/TNA Mesoscopic Modeling of Melting Temperatures Suggest Weaker Hydrogen Bonding of CG than in DNA/RNA

, Authors: Maria Izabel Muniz, Hershel Lackey, Jennifer Heemstra, Gerald Weber
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11929821.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dynamic Formation of Liquid Droplets Triggered by Sequential Enzymatic Reactions

, Authors: Tomoto Ura, Shunsuke Tomita, Kentaro Shiraki
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11930403.v1
 
Category: Catalysis
,
Working Paper
, Title:

Overcoming Selectivity Issues in Reversible Catalysis – A Transfer Hydrocyanation Exhibiting High Kinetic Control

, Authors: Benjamin N. Bhawal, Julia C. Reisenbauer, Christian Ehinger, Bill Morandi
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11931633.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Triazolinedione bearing gels

, Authors: Saltuk Hanay
Version undefined posted 04 March 2020
Posted
Mar 04, 2020
10.26434/chemrxiv.11920059.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Size-Dependent Interaction of Nanoparticles with Non-ionic Bilayers

, Authors: Sang Noh, Rebecca Notman
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11926938.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Universal Platform for Selective Phase Growth and Precise-Layer Control in MoTe2

, Authors: James P. Fraser, Liudvika Masaityte, Jingyi Zhang, Stacey Laing, Juan Carlos Moreno-López, Adam McKenzie, Jessica McGlynn, Vishal Panchal, Duncan Graham, Olga Kazakova, Thomas Pichler, Donald A. MacLaren, David A.J. Moran, Alexey Y. Ganin
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11882547.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data

, Authors: Daniel Smith, Doaa Altarawy, Lori Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Thomas Crawford
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11908356.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Insight Derived from Molecular Docking and Molecular Dynamics Simulations into the Binding Interactions Between HIV-1 Protease Inhibitors and SARS-CoV-2 3CLpro

, Authors: peng sang, Shuhui Tian, Zhaohui Meng, Liquan Yang
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11932995.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ultrafast Humidity Sensing by Anisotropic Deformation of Carbon Nitride Nanoribbons for Real-Time Respiratory Monitoring

, Authors: Yuye Zhang, Yongxiu Song, Hong Yang, Kaiyang Chen, Qing Zhou, Yanqin Lv, Ensheng Xu, Songqin Liu, Yanfei Shen, Lei Liu, Yuanjian Zhang
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11917800.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

, Authors: Daniel Smith, Lori Burns, Andrew Simmonett, Robert Parrish, Matthew Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew James, Susi Lehtola, Jonathon Misiewicz, Maximilian Scheurer, Robert Shaw, Jeffrey Schriber, Yi Xie, Zachary Glick, Dominic Sirianni, Joseph O'Brien, Jonathan Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin Pritchard, Bernard Brooks, Henry Schaefer, Alexander Sokolov, Konrad Patkowski, Eugene DePrince, Ugur Bozkaya, Rollin King, Francesco Evangelista, Justin Turney, Thomas Crawford, David Sherrill
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11930031.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Formulation Protocol with Pyridine to Enable DNP-SENS on Reactive Surface Sites: Case Study with Olefin Polymerization and Metathesis Catalysts

, Authors: Alexander Yakimov, D Mance, Keith Searles, Christophe Copéret
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11935281.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Short-Chained Anthracene Strapped Porphyrins and Their Endoperoxides

, Authors: Susan Callaghan, Keith Flanagan, John E. O'Brien, Mathias O.. Senge
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11927283.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

, Authors: Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11935635.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

G-RMSD: Root Mean Square Deviation Based Method for Three-dimensional Molecular Similarity Determination

, Authors: Tomonori Fukutani,, kohei Miyazawa, Satoru Iwata, Hiroko Satoh
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11933055.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Thioesterase from Cereulide Biosynthesis Is Responsible for Oligomerization and Macrocyclization of a Linear Tetradepsipeptide

, Authors: Christopher Boddy, Graham Heberlig
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11933232.v1
 
Category: Catalysis
,
Working Paper
, Title:

Structural Contributions to Autocatalysis and Asymmetric Amplification in the Soai Reaction

, Authors: Soumitra Athavale, Adam Simon, Kendall N Houk, Scott Denmark
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11936175.v1
 
Category: Chemical Education
,
Working Paper
, Title:

The Mechanisms App: Electron-Pushing Formalism as a Software System

, Authors: Julia Winter, Sarah E. Wegwerth, Gianna J. Manchester, Michael Wentzel, Michael J. Evans, James E. Kabrhel, Lawrence J. Yee
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11936244.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Targeted Oxidation Strategy (TOS) for Potential Inhibition of Coronaviruses by Disulfiram — a 70-Year Old Anti-Alcoholism Drug

, Authors: Luyan Xu, Jiahui Tong, Yiran Wu, Suwen Zhao, Bo-Lin Lin
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11936292.v1
 
Category: Catalysis
,
Working Paper
, Title:

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts

, Authors: Kareesa Kron, Samantha Gomez, Robert Cave, Shaama Mallikarjun Sharada
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11938065.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Docking Study of Novel COVID-19 Protease with Low Risk Terpenoides Compounds of Plants

, Authors: Neda Shaghaghi
Version undefined posted 05 March 2020
Posted
Mar 05, 2020
10.26434/chemrxiv.11935722.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Solvent- and catalyst-free aza-Michael addition of imidazoles and related heterocycles

, Authors: Katharina Kodolitsch, Florian Gobec, Christian Slugovc
Version undefined posted 06 March 2020
Posted
Mar 06, 2020
10.26434/chemrxiv.11877039.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Towards a Computational Ecotoxicity Assay

, Authors: Natasha Kamerlin, Mickaël G. Delcey, Sergio Manzetti, David van der Spoel
Version undefined posted 06 March 2020
Posted
Mar 06, 2020
10.26434/chemrxiv.11944371.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structure Evolution of Organic Compounds in Shale Plays by Spectroscopy (1H & 13C−NMR, XPS, and FTIR) Analysis

, Authors: Hyeonseok Lee, Nuri Oncel, Mohammadreza Shokouhimehr, Mehdi Ostadhassan, Bo Liu, Rajender S. Varma
Version undefined posted 06 March 2020
Posted
Mar 06, 2020
10.26434/chemrxiv.10050071.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Molecular Weight Distribution of Kerogen with MALDI-TOF-MS

, Authors: Hyeonseok Lee, Mohammadreza Shokouhimehr, Mehdi Ostadhassan, Bo Liu, Arash Abarghani
Version undefined posted 06 March 2020
Posted
Mar 06, 2020
10.26434/chemrxiv.10565441.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Developing an Amorphous Kerogen Molecular Model Based on Gas Adsorption Isotherms

, Authors: Hyeonseok Lee, kouqi liu, Farnaz A. Shakib, Bailey Bubach, Mehdi Ostadhassan
Version undefined posted 06 March 2020
Posted
Mar 06, 2020
10.26434/chemrxiv.7965152.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Organocatalytic Control over a Fuel-Driven Transient Esterification Network

, Authors: Michelle van der Helm, Chang-Lin Wang, Mariano Macchione, Eduardo Mendes, Rienk Eelkema
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11949390.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Frozen-Density Embedding Based Many-Body Expansions

, Authors: Daniel Schmitt-Monreal, Christoph R. Jacob
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11816739.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mapping Solvation Heterogeneity in Live Cells by Hyperspectral Stimulated Raman Scattering Microscopy

, Authors: Xiaoqi Lang, Kevin Welsher
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11323571.v2
 
Category: Catalysis
,
Working Paper
, Title:

Identification of Prime Factors to Maximize the Photocatalytic Hydrogen Evolution of Covalent Organic Frameworks

, Authors: Samrat Ghosh, Akinobu Nakada, Maximilian A. Springer, Takahiro Kawaguchi, Katsuaki Suzuki, Hironori Kaji, Igor Baburin, Agnieszka Kuc, Thomas Heine, Ryu Abe, Shu Seki
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.8957039.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-Fluorinated Monosaccharides

, Authors: Tessa Keenan, Fabio Parmeggiani, Julien Malassis, Clement Fontenelle, Jean-Baptiste Vendeville, Wendy Offen, Peter Both, kun huang, Andrea Marchesi, Alex Heyam, Carl Young, Simon J. Charnock, Gideon J. Davies, Bruno Linclau, Sabine Flitsch, Martin Fascione
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11950647.v1
 
Category: Energy
,
Working Paper
, Title:

Dibenzo-Tetraphenyl Diindeno as Hole Transport Layer for Perovskite Solar Cells Fabrication

, Authors: Meenakshi Pegu, Laura Calio, Mehrad Ahmadpour, Horst-Günter Rubahn, Samrana Kazim, Morten Madsen, Shahzada Ahmad
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11952267.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

, Authors: Muammar El Khatib, Wibe de Jong
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11952516.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Limits of Inelastic Tunneling Spectroscopy for Identifying Transport Pathways

, Authors: Michael Deffner, Carmen Herrmann
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11954403.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solution Structure of a Europium-Nicotianamine Complex Supports That Phytosiderophores Bind Lanthanides

, Authors: Danil Kaliakin, Jorge Monteiro, Ana de Bettencourt-Dias, David Cantu
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11954424.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Method for the Highly Accurate Quantification of Gas Streams by On-Line Chromatography

, Authors: Víctor Stivenson Sandoval-Bohorquez, Edwing Alexander Velasco-Rozo, Víctor Gabriel Baldovino Medrano
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11954820.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charge-Transfer Selectivity and Quantum Interference in Real-Time Electron Dynamics: Gaining Insights from Time-Dependent Configuration Interaction Simulations

, Authors: Raghunathan Ramakrishnan
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11086292.v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Benoxacor Is Enantioselectively Metabolized By Rat Liver Subcellular Fractions

, Authors: Derek Simonsen, David M. Cwiertny, Hans-Joachim Lehmler
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11954979.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assessment of Surface Water Quality Using Multivariate Statistical Techniques: A Case Study of Saigon River

, Authors: Huu-Quang Nguyen, Quoc-Phuong Vuong, Ngoc-Anh Pham-Thi, Thuy-Tien Tran-Thi, Thi-Phuoc Ho, Son Hai Truong Lam
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11948502.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Use of Kriging Within the SCF Procedure

, Authors: Christian L. Ritterhoff
Version undefined posted 09 March 2020
Posted
Mar 09, 2020
10.26434/chemrxiv.11950542.v1
 
Category: Catalysis
,
Working Paper
, Title:

Novel Ni/MgO Catalysts from Mesoporous MgCO3 for Highly Efficient CO Methanation: Effects of Al and Si Stabilization

, Authors: Wenming Hao, Maria Vall, Yufei Shi, Qianqian Wang, Maria Strømme, Xiaoliang Yan, Ocean Cheung, Ruifeng Li
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11949564.v1
 
Category: Materials Science
,
Working Paper
, Title:

Hybrid Inorganic-Organic Perovskite Glasses

, Authors: Bikash Kumar Shaw, Ashlea R. Hughes, Maxime Ducamp, David A. Keen, François-Xavier Coudert, Frederic Blanc, Thomas Bennett
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11956599.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations

, Authors: Anshuman Kumar, Siobhan E. Toal, David DiGuiseppi, Reinhard Schweitzer-Stenner, Bryan Wong
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11923593.v2
 
Category: Materials Science
,
Working Paper
, Title:

Homogeneous Gelation Leads to Nanowire Forests in the Transition Between Electrospray and Electrospinning

, Authors: Lin Lei, Shensheng Chen, Catherine Nachtigal, Tyler Moy, Xin Yong, Jonathan Singer
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11954910.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

, Authors: Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataigner, Jean-Philip Piquemal
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11956518.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Generation of N,N-Di(4-bromophenyl)nitrenium Ion Under Acidic Conditions: Search for a Nitrenium Dication

, Authors: Andrea Zeppuhar, Daniel Falvey
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11958969.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Real-Time Monitoring of a Cobalt-Mediated One-Pot Transition Metal Catalyzed Multicomponent Reaction

, Authors: Antonio Crotti, Daniel Previdi, Paulo Donate, J Scott McIndoe
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11959128.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

D3Similarity: A Ligand-Based Approach for Predicting Drug Targets and for Virtual Screening of Active Compounds Against COVID-19

, Authors: Zhengdan Zhu, Xiaoyu Wang, Yanqing Yang, Xinben Zhang, Kaijie Mu, Yulong Shi, Cheng Peng, Zhijian Xu, weiliang zhu
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11959323.v1
 
Category: Energy
,
Working Paper
, Title:

Exploring Na_5M(PO_4)_2 F_2 (M=Cr,V) Frameworks as Superionic Cathode Materials for Sodium Ion Batteries Through A First Principles Approach

, Authors: Madhulika Mazumder, Swapan K. Pati
Version undefined posted 10 March 2020
Posted
Mar 10, 2020
10.26434/chemrxiv.11960748.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dearomative Allylation of Aromatic Cyanohydrins by Palladium Catalysis: Catalyst-Enhanced Site-Selectivity

, Authors: Aika Yanagimoto, Masaaki Komatsuda, Kei Muto, Junichiro Yamaguchi
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11961987.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

N,N’-bis(2-(benzylthio)ethyl)malonamides: Synthesis, Electronic and Steric effects in Silver(I) Extraction and Silver(I) Binding Studies

, Authors: Abiodun Aderibigbe, Andrew J. Clark
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11962266.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

, Authors: Micholas Smith, Jeremy C. Smith
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11871402.v4
 
Category: Materials Science
,
Working Paper
, Title:

Selective Uptake of Ag(I) from Aqueous Solutions Using Ionic Liquid Modified Iron Oxide Nanoparticles

, Authors: Abiodun Aderibigbe, Richard Crane, Martin R. Lees, Andrew J. Clark
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11962326.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Binding Studies of a Novel Highly Selective Ag(I) Ligand

, Authors: Abiodun Aderibigbe, Andrew J. Clark
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11962467.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The impact of defects and crystal size on negative gas adsorption in DUT-49 analyzed by in situ 129Xe NMR spectroscopy.

, Authors: Simon Krause, Florian Reuter, Sebastian Ehrling, Volodymyr Bon, Irena Senkovska, Stefan Kaskel, Eike Brunner
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11962503.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Protoenzymes: The Case of Hyperbranched Polymer-Scaffolded ZnS Nanocrystals

, Authors: Irena Mamajanov, Melina Caudan, Tony Z. Jia
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11938176.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sodium Bis(oxalato)borate (NaBOB) in Trimethyl Phosphate: A Fire-Extinguishing, Fluorine-Free, and Low-Cost Electrolyte for Full-Cell Sodium-Ion Batteries

, Authors: Ronnie Mogensen, Simon Colbin, Ashok Menon, Erik Björklund, Reza Younesi
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11962524.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

, Authors: Nitai Sylvetsky
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11962521.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanism of Color and Photoacidity Tuning for the Protonated Green Fluorescent Protein Chromophore

, Authors: Chi-Yun Lin, Steven Boxer
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11962683.v1
 
Category: Materials Science
,
Working Paper
, Title:

Inflight Fluidic Fibre Printing Towards Array and 3D Optoelectronic and Sensing Architectures

, Authors: Andy Wang, Karim Ouarus, Alexandra L. Rutz, xia li, Magda Gerigk, Tobias Naegele, George Malliaras, yan yan shery huang
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11963325.v1
 
Category: Energy
,
Working Paper
, Title:

Bulk Fatigue Induced by Surface Reconstruction in Layered Ni-Rich Oxide Cathodes for Liion Batteries

, Authors: Chao Xu, Katharina Marker, Juhan Lee, Amoghavarsha Mahadevegowda, Philip J. Reeves, Sarah Day, Matthias F. Groh, Steffen Emge, Caterina Ducati, B. Layla Mehdi, Chiu C. Tang, Clare P. Grey
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11965329.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Intramolecular Allylic Substitution via Synergistic Palladium/Chiral Phosphoric Acid Catalysis: Insight into Stereoinduction through Statistical Modeling

, Authors: Cheng-Che Tsai, Christopher Sandford, Tao Wu, Buyun Chen, Matthew S. Sigman, F. Dean Toste
Version undefined posted 11 March 2020
Posted
Mar 11, 2020
10.26434/chemrxiv.11965521.v1
 
Category: Energy
,
Working Paper
, Title:

Engineering of Ultrafast High Efficiency Light-Harvesters

, Authors: Andreas Albrecht, Julia Nowak, Peter Walla
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11967735.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Investigating Multicomponent Approaches for the Site-Selective Conjugation of Native Proteins

, Authors: Charlotte Sornay, Steve Hessmann, Stéphane Erb, Igor Dovgan, Anthony Ehkirch, Thomas Botzanowski, Sarah Cianferani, Alain Wagner, Guilhem Chaubet
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11968761.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring the Active Compounds of Traditional Mongolian Medicine Agsirga in Intervention of Novel Coronavirus (2019-nCoV) Based on HPLC-Q-Exactive-MS/MS and Molecular Docking Method

, Authors: Jie Cheng, Yuchen Tang, Baoquan Bao, Ping Zhang
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11955273.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dynamics of Metal Complex Binding in Relation to Catalytic Activity and Selectivity of an Artificial Metalloenzyme

, Authors: Lara Villarino, Shreyans Chordia, Lur Alonso-Cotchico, Eswar R. Reddem, Andy-Mark Thunnissen, Jean-Didier Maréchal, Gerard Roelfes
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11969010.v1
 
Category: Materials Science
,
Working Paper
, Title:

A General Approach for Encapsulation of Biomolecules Using MOF Particles

, Authors: Da Zou, Lei Yu, Qi Sun, Yue Hui, Teng Jisi, Yun Liu, Guangze Yang, David Wibowo, Chun-Xia Zhao
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11971938.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure Prediction and Synthesis of a New Class of Macrocyclic Peptide Natural Products

, Authors: Graham A. Hudson, Annie R. Hooper, Adam J. DiCaprio, David Sarlah, Douglas Mitchell
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11971950.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Estimation of Effective Parameters for the Transition-Metal Complexes by Mapping Self-Interaction Correction onto GGA+U

, Authors: Jae-Hyeon Parq
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11972013.v1
 
Category: Catalysis
,
Working Paper
, Title:

Resonance-Promoted Formic Acid Oxidation via Dynamic Electrocatalytic Modulation

, Authors: Joshua Gopeesingh, Matthew Ardagh, Manish Shetty, Sean Burke, Paul Dauenhauer, Omar Abdelrahman
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11972031.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Recycling Carbon: An Outreach Activity Designed to Introduce the General Public to Carbon Capture, Utilisation and Storage

, Authors: Jennifer Rudd, Michael E. A. Warwick, Marco Taddei, Russell Wakeham
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11973132.v1
 
Category: Catalysis
,
Working Paper
, Title:

Evidence for Photocatalyst Involvement in Oxidative Additions of Nickel-Catalyzed Carboxylate O-Arylations

, Authors: Jamal Malik, Amiera Madani, Bartholomäus Pieber, Peter H. Seeberger
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11973141.v1
 
Category: Catalysis
,
Working Paper
, Title:

Fourteen-Membered Macrocyclic Fe Complexes for Oxygen Reduction Catalysis Inspired by FeN4 Centers Hosted by Graphene

, Authors: Makoto Moriya, Ryo Takahama, Kazuki Kamoi, Junya Ohyama, Shin Kawashima, Ryoichi Kojima, Mariko Okada, Teruaki Hayakawa, Yuta Nabae
Version undefined posted 12 March 2020
Posted
Mar 12, 2020
10.26434/chemrxiv.11973372.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Deoxygenative Coupling of Aromatic Esters with Organophosphorus Compounds

, Authors: Miki B. Kurosawa, Ryota Isshiki, Kei Muto, Junichiro Yamaguchi
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11973585.v1
 
Category: Catalysis
,
Working Paper
, Title:

Gold Catalyzed Decarboxylative Cross-Coupling of Iodoarenes

, Authors: Ryan A. Daley, Joseph Topczewski
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11974512.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automated Analysis of Contact Angle Goniometry Data Using DropPy

, Authors: Michael Orella, McLain Leonard, Yuriy Román-Leshkov, Fikile Brushett
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11916336.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Accurate Prediction of Plutonium–Plutonium Dihydride Phase Equilibrium Using a Spin-Lattice Model

, Authors: Ryan Gotchy Mullen, Nir Goldman
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11977839.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Melting Temperature Measurement and Mesoscopic Evaluation of Single, Double and Triple DNA Mismatches

, Authors: Luciana M. Oliveira, Adam S. Long, Tom Brown, Keith R. Fox, Gerald Weber
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11977887.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

, Authors: Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11977899.v1
 
Category: Catalysis
,
Working Paper
, Title:

Cycloisomerization of Olefins in Water

, Authors: Jeishla Melendez Matos, Samantha Green, Yuge Chun, Vuong Q. Dang, Russell G. Dushin, Paul Richardson, Jason Chen, David W. Piotrowski, Brian Paegel, Ryan Shenvi
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11977917.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Simple Approach to Bulk Bioinspired Tough Ceramics

, Authors: Hassan Saad, Kaoutar Radi, Thierry Douillard, David Jauffres, Christophe Martin, Sylvain Deville
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11980155.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Broad Assessment of Bioactivity of a Collection of Spiroindane Pyrrolidines Through “Cell Painting”

, Authors: Zarko Boskovic, Manvendra Singh, Zachary Pearson, Nathan Garza
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11977707.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Nanocluster Growth and Coalescence Modulated by Ligands

, Authors: Dylan Suvlu, Mohsen Farshad, Jayendran C. Rasaiah
Version undefined posted 13 March 2020
Posted
Mar 13, 2020
10.26434/chemrxiv.11865879.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Meta-Learning Initializations for Low-Resource Drug Discovery

, Authors: Cuong Q. Nguyen, Constantine Kreatsoulas, Kim M. Branson
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11981622.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

New theoretical insight into high coordination number complexes in actinides-centered borane

, Authors: Shuxian Hu, Peng Zhang, wenli zou, ping zhang
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11913393.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Characterization and Antiparasitic Activity of Organometallic Derivatives of the Anthelmintic Drug Albendazole

, Authors: Yan Lin, Yih Ching Ong, Sarah Keller, Johannes Karges, Rafika Bouchene, Eric Manoury, Olivier Blacque, Joachim Müller, Nicoleta Anghel, Andrew Hemphill, Aya Taki, ROBIN GASSER, Kevin Cariou, Jennifer Keiser, Gilles Gasser
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11982180.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Boron-Enabled Geometric Isomerization of Small Alkene Fragments via Selective Energy Transfer Catalysis

, Authors: John James Molloy, Michael Schäfers, Max Wienhold, Tobias Morack, Constantin G. Daniliuc, Ryan Gilmour
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11982486.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polariton Mediated Electron Transfer via Cavity Quantum Electrodynamics

, Authors: Arkajit Mandal, Todd D. Krauss, Pengfei Huo
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11983806.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Microscopic Theory of Plasmons in Substrate-Supported Borophene

, Authors: Anubhab Haldar, Cristian Cortes, Pierre Darancet, Sahar SHARIFZADEH
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11984412.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A QM/MM Study of Acylphosphatase Reveals the Nucleophilic-Attack and Ensuing Carbonyl-Assisted Catalytic Mechanisms

, Authors: zheng zhao, Phil bourne, Hao Hu, Huanyu Chu
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11984448.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

ATP Kinetically Modulates Pathogenic Tau Fibrillations

, Authors: Jong Yoon Han,, Chae Eun Heo, Sungsu Lim, Jeeyoung Lee, Iryna Martsishevska, Dongjoon Im, Min Jae Lee, Yun Kyung Kim, Hugh I. Kim
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11985357.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Endogenous Binding of Steroid Molecules to DNA Nucleotides by a Ca2+/PO4- Process to Enable Gene Transcription

, Authors: Charles Schaper
Version undefined posted 16 March 2020
Posted
Mar 16, 2020
10.26434/chemrxiv.11868261.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient targeted degradation via reversible and irreversible covalent PROTACs

, Authors: Ronen Gabizon, Amit Shraga, Paul Gehrtz, Ella Livnah, Yamit Shorer, Neta Gurwicz, Liat Avram, Tamar Unger, Hila Aharoni, Shira Albeck, Alexander Brandis, Ziv Shulman, Ben- Zion Katz, Yair Herishanu, Nir London
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11494398.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inhibitory Effect of Eight Secondary Metabolites from Conventional Medicinal Plants on COVID_19 Virus Protease by Molecular Docking Analysis

, Authors: Narges Mohammadi, Neda Shaghaghi
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11987475.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Geometric Measure Theory Approach to Identify Complex Structural Features of Soft Matter Surfaces

, Authors: Enrique Alvarado, Zhu Liu, Michael J. Servis, Bala Krishnamoorthy, Aurora Clark
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11988048.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID:6LU7)

, Authors: Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Shigenori Tanaka
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11988120.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed Denitrative Mizoroki–Heck Reaction

, Authors: Toshimasa Okita, Kitty K. Asahara, Kei Muto, Junichiro Yamaguchi
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11988516.v1
 
Category: Energy
,
Working Paper
, Title:

Paving the Way Toward Highly Efficient High-Energy Potassium-Ion Batteries with Ionic-Liquid Electrolytes

, Authors: Michele Fiore, Kevin Hurlbutt, Samuel Wheeler, Isaac Capone, Jack Fawdon, Riccardo Ruffo, Mauro Pasta
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11988975.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Possible Drug Candidates for COVID-19

, Authors: Navan Chauhan
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11985231.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise, Gram-Scale Synthesis of Furo[2,3-B]pyridines, with Functional Handles for Chemoselective Cross-Coupling

, Authors: Sean O'Byrne, Benjamin J. Eduful, Timothy M. Willson, David Drewry
Version undefined posted 17 March 2020
Posted
Mar 17, 2020
10.26434/chemrxiv.11991204.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Oxidation of CO on a Curved Pt(111) Surface: Simultaneous Ignition at All Facets Through a Transient CO-O Complex

, Authors: Fernando Garcia-Martinez, Carlos Garc´ıa-Fern´andez, Juan Pablo Simonovi, Adrian Hunt, Andrew Walter, Iradwikanari Waluyo, Florian Bertram, Lindsay R. Merte, Mikhail Shipilin, Sebastian Pfaff, Sara Blomberg, Johan Zetterberg, Johan Gustafson, Edvin Lundgren, Daniel S´anchez-Portal, Frederik Schiller, Enrique ortega
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11991042.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

, Authors: Pascal Friederich, Salvador León, Jose Dario Perea, Loic Roch, Alan Aspuru-Guzik
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11991441.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural Symmetry of DNA Nucleotides and Steroid Hormones

, Authors: Charles Schaper
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11991567.v1
 
Category: Materials Science
,
Working Paper
, Title:

Investigating the Melting Behaviour of Polymorphic Zeolitic Imidazolate Frameworks

, Authors: Alice Bumstead, Maria Laura Rios Gomez, Michael Thorne, Adam Sapnik, Louis Longley, Joshua M. Tuffnell, Dean Keeble, David A. Keen, Thomas Bennett
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11993460.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

DNAzyme Sensor for the Detection of Metal Ions Using Resistive Pulse Sensing

, Authors: Imogen Heaton, Mark Platt
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11993487.v1
 
Category: Catalysis
,
Working Paper
, Title:

Artificial Biosynthetic Pathway for an Unnatural Terpenoid with an Iridiumcontaining P450

, Authors: Jing Huang, Zhennan Liu, brandon bloomer, Douglas Clark, Aindrila Mukhopadhyay, Jay Keasling, John Hartwig
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11955174.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Iron Catalyzed Synthesis and Chemical Recycling of Telechelic, 1,3-Enchained Oligocyclobutanes

, Authors: Megan Mohadjer Beromi, C. Rose Kennedy, Jarod M. Younker, Alex E. Carpenter, Sarah J. Mattler, Joseph A. Throckmorton, Paul J. Chirik
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11994489.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Reaction of H2 with Mitochondria-Relevant Metabolites Using a Multifunctional Molecular Catalyst

, Authors: Sota Nimura, Shota Yoshioka, Masayuki Naruto, Susumu Saito
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11994471.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Role of the Active Site Tyrosine in the Mechanism of Lytic Polysaccharide Monooxygenase

, Authors: Aina McEvoy, Joel Creutzberg, Raushan Kumar Singh, Morten J. Bjerrum, Erik Hedegård
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11994696.v1
 
Category: Catalysis
,
Working Paper
, Title:

Selective Enzymatic Oxidation of Silanes to Silanols

, Authors: Susanne Bähr, Sabine Brinkmann-Chen, Marc Garcia-Borràs, John M Roberts, Dimitris E. Katsoulis, Kendall N Houk, Frances H. Arnold
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11996379.v1
 
Category: Catalysis
,
Working Paper
, Title:

Efficient Synthesis of Rare Disaccharides by Engineered β-Glucosidase Based on Hydropathy Index

, Authors: Kangle Niu, Zhengyao Liu, Yuhui Feng, Tianlong Gao, Zhenzhen Wang, Piaopiao Zhang, Zhiqiang Du, Daming Gao, Xu Fang
Version undefined posted 18 March 2020
Posted
Mar 18, 2020
10.26434/chemrxiv.11942016.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

, Authors: Alice Capecchi, Daniel Probst, Jean-Louis Reymond
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.11994630.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Monitoring Polymer-Assisted Mechanochemical Cocrystallisation Through in Situ X-Ray Powder Diffraction

, Authors: Luzia S. Germann, Sebastian T. Emmerling, Manuel Wilke, Robert E. Dinnebier, Mariarosa Moneghini, Dritan Hasa
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.11996589.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intramolecular Cyclization of Vinyldiazoacetates as a Versatile Route to Substituted Pyrazoles

, Authors: Denis Drikermann, Valerie Kerndl, Helmar Görls, Ivan Vilotijevic
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.11996655.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Lewis Base Catalyzed Phosphonyldifluoromethylation of Allylic Fluorides Using C-Silyl Latent Pronucleophile

, Authors: You Zi, Markus Lange, Ivan Vilotijevic
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.11996703.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Use of Copper and Vanadium Mineral Ores in Catalyzed Mechanochemical Carbon–carbon Bond Formations

, Authors: Francesco Puccetti, Christian Schumacher, Hermann Wotruba, José G. Hernández, Carsten Bolm
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.12000171.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Single Administration of the Atypical Psychedelic Ibogaine or its Metabolite Noribogaine Induces an Antidepressant-like Effect in Rats

, Authors: Paola Rodríguez, Jessika Urbanavicius, José Pedro Prieto, Sara Fabius, Ana Laura Reyes, Vaclav Havel, Dalibor Sames, Cecilia Scorza, Ignacio Carrera
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.12001407.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Semiconductive Microporous Hydrogen-Bonded Organophosphonic Acid Frameworks

, Authors: Patrik Tholen, Craig A. Peeples, Raoul Schaper, Ceyda Bayraktar, Turan Erkal, Mehmet Menaf Ayhan, Bünyemin Çoşut, Jens Beckmann, A. Ozgur Yazaydin, Michael Wark, Gabriel Hanna, Yunus Zorlu, Gündoğ Yücesan
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.12003321.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Grand-reaction method for simulations of ionization equilibria coupled to ion partitioning

, Authors: Jonas Landsgesell, Oleg Rud, Pascal Hebbeker, Raju Lunkad, Peter Košovan, Christian Holm
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.9741746.v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

New Code for DNA Nucleotide Sequences

, Authors: Charles Schaper
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.12003786.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Comparative Analysis of Maleic Acid Copolymer-Based Lipid Nanodiscs Reveals Preferential Lipid and Protein Solubilization

, Authors: Marta Barniol-Xicota, Steven Verhelst
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.12005175.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalytic α-Hydroarylation of Acrylates and Acrylamides via an Interrupted Hydro-Dehalogenation Reaction

, Authors: Alena Vasquez, John Gurak, Candice Joe, Emily Cherney, Keary Engle
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.12003444.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Formation Mechanism of Anisotropic RDX-TNT Core-Shell Nanoparticles and their Influence onto Nanodiamond Detonation Syntheses

, Authors: Jakob Hübner, Vincent Pichot, Emeline Lobry, Tanja Deckert-Gaudig, Volker Deckert, Denis Spitzer
Version undefined posted 19 March 2020
Posted
Mar 19, 2020
10.26434/chemrxiv.12005625.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Modeling the Effects of O-sulfonation on the CID of Serine

, Authors: Kenneth Lucas, George Barnes
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.11783628.v2
 
Category: Materials Science
,
Working Paper
, Title:

Interface Failure in Nacre-like Alumina

, Authors: Ronan Henry, Hassan Saad, Aurélien Doitrand, Sylvain Deville, Sylvain Meille
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12006270.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Polypeptides Folding: Rules for the Calculation of the Backbone Dihedral Angles φ starting from the Amino Acid Sequence

, Authors: Michele Larocca
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12000132.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

NMR Resolution Enhancement and Homonuclear Decoupling Using Non-Uniform Weighted Sampling

, Authors: Chris Waudby, John Christodoulou
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12006750.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations

, Authors: JAY BULLEN, Sarawud Saleesongsom, Dominik Weiss
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12008799.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

pH Dependent Differential Binding Behavior of Prtotease Inhibitor Molecular Drugs for SARS-COV-2

, Authors: Hamdullah Khadim Sheikh, Tanzila Arshad, Zainab Sher Mohammad, Iqra Arshad, Mohtasheemul Hassan
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12009018.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of All-carbon Disubstituted Bicyclo[1.1.1]pentanes by Iron-Catalyzed Kumada CrossCoupling

, Authors: Jeremy Nugent, Bethany Shire, Dimitri F. J. Caputo, Helena D. Pickford, Frank Nightingale, Ian T. T. Houlsby, James J. Mousseau, Edward Anderson
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12009390.v1
 
Category: Catalysis
,
Working Paper
, Title:

Nucleophilic (Radio)Fluorination of Redox-Active Esters via Radical-Polar Crossover Enabled by Photoredox Catalysis

, Authors: Eric Webb, John Park, Erin L. Cole, David J. Donnelly, Samuel Bonacorsi, Jr., William R. Ewing, Abigail Doyle
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12009483.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Homology Modeling of TMPRSS2 Yields Candidate Drugs That May Inhibit Entry of SARS-CoV-2 into Human Cells

, Authors: Stefano Rensi, Russ B Altman, Tianyun Liu, Yu-Chen Lo, Greg McInnes, Alex Derry, Allison Keys
Version undefined posted 20 March 2020
Posted
Mar 20, 2020
10.26434/chemrxiv.12009582.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Synthesis of Complex ent-Kauranes, ent-Atisanes and ent-Trachylobanes via a Hybrid Oxidative Approach

, Authors: Xiao Zhang, Emma King-Smith, Liao-Bin Dong, Li-Cheng Yang, Jeffrey D. Rudolf, Ben Shen, Hans Renata
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.7663112.v2
 
Category: Catalysis
,
Working Paper
, Title:

Ni(I)-Alkyl Complexes Bearing Phenanthroline Ligands: Experimental Evidence for CO2 Insertion at Ni(I) Centers

, Authors: Rosie Somerville, Carlota Odena, Marc Obst, Nilay Hazari, Kathrin Hopmann, Ruben Martin
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12012411.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ultrasensitive and Whole-Course Encapsulated Field Detection of 2019-nCoV Gene Applying Exponential Amplification from RNA Combined with Chemical Probes

, Authors: Simin Xia, Xi Chen
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12012789.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

State Dependent Photochemical and Photophysical Behavior of Dithiolate Ester and Trithiocarbonate RAFT Polymerization Agents.

, Authors: Daniel Falvey, Matthew Thum, Steven Wolf
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12012720.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereodivergent Alkyne Hydrofluorination Using a Simple Practical Reagent

, Authors: Rui Guo, Xiaotian Qi, Hengye Xiang, Paul Geaneoates, Ruihan Wang, Peng Liu, Yiming Wang
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.11962629.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pd-Catalyzed C4-Dearomative Allylation of Benzyl Ammoniums with Allylstannanes

, Authors: Yuki Kayashima, Masaaki Komatsuda, Kei Muto, Junichiro Yamaguchi
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12015663.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Theoretical Study of the anti-NCP Molecular Mechanism of Traditional Chinese Medicine Lianhua-Qingwen Formula (LQF)

, Authors: Chenghao Ye, Meina Gao, Wangqiang Lin, Kunqian Yu, Peng Li, Guanghui Chen
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12016236.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural and Spectroscopic Characterization of Photoactive Yellow Protein and Photoswitchable Fluorescent Protein Constructs Containing Heavy Atoms

, Authors: Matthew Romei, Chi-Yun Lin, Steven Boxer
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12016389.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spin Controlled Surface Chemistry: Alkyl Desorption from Si(100)-2x1 by Nonadiabatic Hydrogen Elimination

, Authors: Andrew Pohlman, Danil Kaliakin, Sergey Varganov, Sean Casey
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12016413.v1
 
Category: Catalysis
,
Working Paper
, Title:

Surface Chemistry Modulates CO2 Reduction Reaction Intermediates on Silver Nanoparticle Electrocatalysts

, Authors: Tomos Harris, Daniel Chartrand, Nina Heidary, Laura C. Pardo-Perez, Khoa Ly, Nikolay Kornienko
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12014910.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Assembly of a Patchy Protein into Variable 2D Lattices via Tunable, Multiscale Interactions

, Authors: Shuai Zhang, Robert Alberstein, James De Yoreo, F. Akif Tezcan
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12014925.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using the Ensemble of 3D-Convolutional Neural Network

, Authors: Yongbeom Kwon, Woong-Hee Shin, Junsu Ko, Juyong Lee
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12015045.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Key Interactions Between SARS-CoV-2 Main Protease and Inhibitor Drug Candidates

, Authors: Ryunosuke Yoshino, Nobuaki Yasuo, Masakazu Sekijima
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12009636.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optimal Duration of the Preincubation Phase in Enzyme Inhibition Experiments

, Authors: Petr Kuzmic
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12016974.v1
 
Category: Materials Science
,
Working Paper
, Title:

Generic High-Capacity Electrochemical Capture and Release of Proteins by Polyelectrolyte Brushes

, Authors: Gustav Ferrand-Drake del Castillo, Zeynep Adali, Rebekah L. N. Hailes, Kunli Xiong, Andreas Dahlin
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.12017793.v1
 
Category: Materials Science
,
Working Paper
, Title:

A computational study of APTES surface functionalization of diatom-like amorphous SiO2 surfaces for heavy metal adsorption

, Authors: Jose Julio Gutierrez Moreno, Ke Pan, Yu Wang, Wenjin Li
Version undefined posted 23 March 2020
Posted
Mar 23, 2020
10.26434/chemrxiv.11473080.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Energetics Based Modeling of Hydroxychloroquine and Azithromycin Binding to the SARS-CoV-2 Spike (S)Protein - ACE2 Complex

, Authors: Samarth Sandeep, Kirk McGregor
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12015792.v2
 
Category: Catalysis
,
Working Paper
, Title:

A Pyridinic Fe-N4 Macrocycle Effectively Models the Active Sites in Fe/N-Doped Carbon Electrocatalysts

, Authors: Travis Marshall-Roth, Nicole J. Libretto, Alexandra T. Wrobel, Kevin Anderton, Nathan D. Ricke, Troy Van Voorhis, Jeffrey T. Miller, Yogesh Surendranath
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.10008545.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Spectral Properties of Gem-Dimethyl Chlorin Photosensitizers

, Authors: zoi melissari, harry sample, Brendan Twamley, René M. Williams, Mathias O.. Senge
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12017118.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

, Authors: Madushanka Manathunga, Yipu Miao, Dawei Mu, Andreas Goetz, Kenneth M. Merz Jr.
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12018963.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

On the Generation of Novel Ligands for SARS-CoV-2 Protease and ACE2 Receptor via Constrained Graph Variational Autoencoders

, Authors: Jasper Kyle Catapang, Junie B. Billones
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12011157.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Metabolomics Reveals the Markers of Frying Vegetable Oil

, Authors: Zixiang Li, Yongzhi Sun, Feng Dong, Qingli Yu, Lina Fan, Jiali Zhao, maoqing wang
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12021294.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Role of Viscosity in Deviations from the Nernst-Einstein Relation

, Authors: Yunqi Shao, Keisuke Shigenobu, Masayoshi Watanabe, Chao Zhang
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.8217152.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Knowledge-Based Structural Models of SARS-CoV-2 Proteins and Their Complex with Potential Drugs

, Authors: Atsushi Hijikata, Clara Shionyu-Mitsuyama, Setsu Nakae, Masafumi Shionyu, Motonori Ota, Shigehiko Kanaya, Tsuyoshi Shirai
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12021330.v1
 
Category: Polymer Science
,
Working Paper
, Title:

The Radical Ring-Opening Polymerization of Cyclic Ketene Acetals Revisited: An Experimental and Theoretical Study

, Authors: Antoine Tardy, Noémie Gil, Christopher M. Plummer, Didier Siri, Didier Gigmes, Catherine Lefay, Yohann Guillaneuf
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12022767.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Efficient Luminescence Control in a Dithienylethene Functionalized Cyclen Macrocyclic Complex

, Authors: Hassan Al Sabea, Nadège Hamon, olivier galangau, Lucie Norel, Olivier MAURY, François Riobé, Raphael Tripier, Stéphane Rigaut
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12022776.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The “Decisive” Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin?

, Authors: Yumiao Ma, Yishan Li
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.11994582.v2
 
Category: Materials Science
,
Working Paper
, Title:

Molecular Recognition and Band Alignment in 3-D Covalent Organic Frameworks for Co-Crystalline Organic Photovoltaics

, Authors: Jordan M Cox, Bradley Mileson, Ananthan Sadagopan, Steven Lopez
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.10792877.v2
 
Category: Catalysis
,
Working Paper
, Title:

Rational Enzyme Design Without Structural Knowledge: A Sequence-Based Approach for Efficient Generation of Glycosylation Catalysts

, Authors: David Teze, Zhao, Jiao, Mathias Wiemann, Zubaida Gulshan Kazi, Rossana Lupo, Mette Errebo Rønne, Göran Carlström, Jens Øllgaard Duus, Yves-Henri Sanejouand, Michael J. O’Donohue, Eva Nordberg Karlsson, Régis Fauré, Henrik Stålbrand, Birte Svensson
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.11538708.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoinduced Intersystem Crossing in DNA Oxidative Lesions and Epigenetic Intermediates

, Authors: Antonio Francés-Monerris, Mauricio Lineros-Rosa, Miguel Angél Miranda, Virginie Lhiaubet-Vallet, Antonio Monari
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12022779.v1
 
Category: Materials Science
,
Working Paper
, Title:

Metal-Organic Framework and Inorganic Glass Composites

, Authors: Louis Longley, Courtney Calahoo, Rene Limbach, Joshua M. Tuffnell, Adam Sapnik, Michael Thorne, Dean Keeble, David A. Keen, Lothar Wondraczek, Thomas Bennett
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12022905.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of the Antitumor Depsipeptide FE399 and its S-Benzyl Derivative: A Macrolactamization Approach

, Authors: Takayuki Tonoi, Miyuki Ikeda, Teruyuki Sato, Takehiko Inohana, Ryo Kawahara, Takatsugu Murata, Isamu Shiina
Version undefined posted 24 March 2020
Posted
Mar 24, 2020
10.26434/chemrxiv.12017796.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalyst Free, Nitromethane Assisted Facile Ring Opening of Epoxide with Less Reactive Aromatic Amines

, Authors: Sumit Kumar, Meenakshi Bansal, Charu Upadhyay, Maria Grishina, Vladimir Potemkin, Brijesh Rathi, Poonam .
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12022908.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Unexpected Reactivity of a PONNOP ‘Expanded Pincer’ Ligand

, Authors: Arthur Scheerder, Martin Lutz, Daniël Broere
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12023352.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Direct Imaging of Correlated Defect Nanodomains in a Metal-Organic Framework

, Authors: Duncan Johnstone, Francesca Firth, Clare P. Grey, Paul A. Midgley, Matthew Cliffe, Sean M. Collins
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12024402.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

, Authors: Ryky Nelson, Christina Ertural, Janine George, Volker Deringer, Geoffroy Hautier, Richard Dronskowski
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12024756.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computer-Assisted Planning of Hydroxychloroquine’s Syntheses Commencing from Inexpensive Substrates and Bypassing Patented Routes.

, Authors: Sara Szymkuć, Ewa P. Gajewska, Karol Molga, Agnieszka Wołos, Rafał Roszak, Wiktor Beker, Martyna Moskal, Piotr Dittwald, Bartosz Grzybowski
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12026439.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Generation and Oxidative Reactivity of a Ni(II) Superoxo Complex via Ligand-Based Redox Non-Innocence

, Authors: Andrew McNeece, Kate Jesse, Jiaze Xie, Alexander S. Filatov, John Anderson
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12026739.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

PROTEIN-NUCLEIC ACID INTERFACE (PNAI) INHIBITOR DRUG MOLECULES FOR SARS-COV-2

, Authors: Hamdullah Khadim Sheikh, Tanzila Arshad, Zainab Sher Mohammad, Iqra Arshad, Mohtasheemul Hassan
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12026736.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

SuFEx Activation with Ca(NTf2)2: A Unified Strategy to Access Sulfamides, Sulfamates and Sulfonamides from S(VI) Fluorides

, Authors: Subham Mahapatra, Cristian P. Woroch, Todd W. Butler, Sabrina N. Carneiro, Sabrina C. Kwan, Samuel R. Khasnavis, Junha Gu, Jason K. Dutra, Beth C. Vetelino, Justin Bellenger, Christopher W. am Ende, Nicholas Ball
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12026811.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Fatty Liver and Impaired Hepatic Metabolism Alters the Congener-Specific Distribution of Polychlorinated Biphenyls (PCBs) in Mice with a Liver-Specific Deletion of Cytochrome P450 Reductase

, Authors: Xueshu Li, Chun-Yun Zhang, Hans-Joachim Lehmler
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12026904.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of Pore Size on Carbon Dioxide Diffusion in Two Isoreticular Metal–Organic Frameworks

, Authors: Alexander C. Forse, Kristen A. Colwell, Miguel I. Gonzalez, Stefan Benders, Rodolfo M. Torres-Gavosto, Bernhard Blümich, Jeffrey A. Reimer, Jeffrey R. Long
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.11865498.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rapid Elaboration of Fragments into Leads Applied to Bromodomain-3 Extra Terminal Domain

, Authors: Luke Adams, Lorna E. Wilkinson-White, Menachem J. Gunzburg, Stephen J. Headey, Martin J. Scanlon, Ben Capuano, Joel P. Mackay, Bradley Doak
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12026952.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Base-Catalyzed Aryl Halide Isomerization Enables the 4-Selective Substitution of 3-Bromopyridines

, Authors: Thomas R. Puleo, Jeffrey Bandar
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12027009.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Auto-Oxidation of a Volatile Silicon Compound: A Theoretical Study of the Atmospheric Chemistry of Tetramethylsilane

, Authors: Gabriel da Silva, Zhonghua Ren
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12028827.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Interstitial vs. Substitutional Metal Insertion in V2O5 as Post-Lithium Ion Battery Cathode: A Comparative GGA/GGA+U Study with Localized Bases

, Authors: Daniel Koch, Sergei Manzhos
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12029709.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iron Catalyzed Formal [3+2] Cycloaddition of Tetrahydroisoquinoline Affording Amide-bearing Dihydropyrrolo[2,1-a]isoquinolines

, Authors: Si-Wei Liu, Dan-Dan Ma, Xin-Xin Zhu, Cheng-Dan Luo, Hui-Lin Tan, Xiao-Li Ju, Xue Tan, Xiao-Hui Tang, Jie Huang, Jia Wang, Xian-Xun Wang, Hai-Lei Cui
Version undefined posted 25 March 2020
Posted
Mar 25, 2020
10.26434/chemrxiv.12015651.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Highly Potent Rhenium(I) Tricarbonyl Complexes with Dual Anticancer and Anti-Angiogenic Activity Against Colorectal Carcinoma

, Authors: Joachim Delasoie, Aleksandar Pavic, Noémie Voutier, Sandra Vojnovic, Aurélien Crochet, Jasmina Nikodinovic-Runic, Fabio Zobi
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12012840.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Liquid Metal Slingshot-a Self-Propelled and Controllable Motion

, Authors: Zhiping Yuan, Xudong Zhang, Huimin Hou, Zhifeng Hu, Xiaomin Wu, Jing Liu
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12030516.v1
 
Category: Catalysis
,
Working Paper
, Title:

Mechanism of the Iridium-Catalyzed Silylation of Aromatic C–H Bonds

, Authors: Caleb Karmel, John Hartwig
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12032619.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Borinic Acids as New Fast-Responsive Triggers for Hydrogen Peroxide Detection.

, Authors: Blaise Gatin-Fraudet, Roxane Ottenwelter, Thomas Le Saux, Thomas Lombès, Aurélie Baron, Philippe Durand, Stephanie Norsikian, Gilles Doisneau, Yann Bourdreux, Dominique Guianvarc’h, Marie Erard, Ludovic Jullien, Dominique Urban, Boris Vauzeilles
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12032670.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bioreducible Pro-drug Inhibitors of Enolase

, Authors: Victoria Yan, Kristine Yang, Elliot Ballato, Kenisha Arthur, Dimitra Georgiou, Florian Muller
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12033303.v1
 
Category: Energy
,
Working Paper
, Title:

Enhanced Performance Induced by Phase Transition of Li2FeSiO4 upon Cycling at High Temperature

, Authors: Titus Masese, Yuki Orikasa, Kentaro Yamamoto, Yosuke Horie, Rika Hagiwara, Yoshiharu Uchimoto
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12033630.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfoxide Synthesis from Sulfinate Esters under Pummerer-like Conditions

, Authors: Akihiro Kobayashi, Tsubasa Matsuzawa, Takamitsu Hosoya, Suguru Yoshida
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12033570.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Optimised Conditions for the Palladium-Catalyzed Hydrogenolysis of Benzyl and Naphthylmethyl Ethers: Preventing Saturation of Aromatic Protecting Groups

, Authors: Conor Crawford, Stefan Oscarson
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12030762.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Docking study of Receptor Binding Domain of SARS-CoV-2 Spike Glycoprotein with Saikosaponin, a Triterpenoid Natural Product

, Authors: Tamal Goswami, Bhaskar Bagchi
Version undefined posted 26 March 2020
Posted
Mar 26, 2020
10.26434/chemrxiv.12033774.v1
 
Category: Catalysis
,
Working Paper
, Title:

Dipole Field Interactions Determine the CO2 Reduction Activity of 2D FeNC Single Atom Catalysts

, Authors: Sudarshan Vijay, Joseph Gauthier, Hendrik Heenen, Vanessa Jane Bukas, Henrik Høgh Kristoffersen, Karen Chan
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12024738.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

, Authors: Navneet Bung, Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.11998347.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereospecific, Palladium-catalyzed C(sp3)–H Alkenylation and Alkynylation of a Proline Derivative Enabled by 8-Aminoquinoline as a Directing Group

, Authors: Aleksandra Balliu, Aaltje Roelofje Femmigje Strijker, Michael Oschmann, Monireh Pourghasemi Lati, Oscar Verho
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12034743.v1
 
Category: Materials Science
,
Working Paper
, Title:

β-Cyclodextrin-Poly (β-Amino Ester) Nanoparticles Are a Generalizable Strategy for High Loading and Sustained Release of HDAC Inhibitors

, Authors: Sauradip Chaudhuri, Martha Fowler, Afroz S. Mohammad, Wenqui Zhang, Cassandra Baker, Colton Broughton, Brandon Knight, William Elmquist, Sarah Stabenfeldt, Rachael W. Sirianni
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12037335.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Advanced Bioinformatics Rapidly Identifies Existing Therapeutics for Patients with Coronavirus Disease - 2019 (COVID-19)

, Authors: Jason Kim, Jenny zhang, Yoonjeong Cha, Sarah Kolitz, Jason Funt, Renan Escalante Chong, Scott Barrett, Ben Zeskind, Rebecca Kusko, Howard Kaufman
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12037416.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ni Nanoparticles on CeO2 (111): Energetics, Electron Transfer and Structure by Ni Adsorption Calorimetry, Spectroscopies and DFT

, Authors: Zhongtian Mao, Pablo Lustemberg, John R. Rumptz, M. V. Ganduglia-Pirovano, Charles T. Campbell
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12037572.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Treatment of COVID-19 patients: Justicia adhatoda leaves extract is a strong remedy for COVID-19 – Case report analysis and docking based study

, Authors: Abhrajit Bag, Arijit Bag
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12038604.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Simulation-Based Evaluation of Zeolite Adsorbents for the Removal of Emerging Contaminants

, Authors: Michael Fischer
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.11695482.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Highly Sensitive SERS Detection of Neonicotinoid Pesticides. Complete Raman Spectral Assignment of Clothianidin and Imidacloprid

, Authors: Niamh Creedon, Pierre Lovera, Jose Julio Gutierrez Moreno, Michael Nolan, Alan O'Riordan
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.7151924.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Electron Spin Phase Memory Decay of Stable Radical Embedded in Glassy Solvent Matrices: Nuclear Spin Bath Model

, Authors: Gordan Horvat, Marina Kveder, Jiangyang You
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12038613.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solubilization of Itraconazole by Surfactants and Phospholipid-Surfactant Mixtures: Interplay of Amphiphile Structure, pH and Electrostatic Interactions

, Authors: Zahari Vinarov, Gabriela Gancheva, Nikola Burdzhiev, Slavka S. Tcholakova
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12038682.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective C(sp3)–C(sp3) Cross-Coupling of Non-activated Alkyl Electrophiles via Nickel Hydride Catalysis

, Authors: Srikrishna Bera, Runze Mao, Xile Hu
Version undefined posted 27 March 2020
Posted
Mar 27, 2020
10.26434/chemrxiv.12040398.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nelfinavir Is Active Against SARS-CoV-2 in Vero E6 Cells

, Authors: Zhijian Xu, Hangping Yao, Jingshan Shen, Nanping Wu, Yechun Xu, Xiangyun Lu, weiliang zhu, Lan-Juan Li
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12039888.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Virtual Reality Educational Tool for Connecting Chemistry Lecture with Remote Laboratory Demonstrations

, Authors: Yuming Tian, Haoluo Fu, Jiawei Liu, Le Wang, Xiaoji Xu
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12040173.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Spatiotemporal Control of Amide Radicals During Photocatalysis

, Authors: Shogo Mori, Takahiro Aoki, Kaliyamoorthy Selvam, Shunichi Fukuzumi, Jieun Jung, Susumu Saito
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12040146.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deferasirox (ExJade): A Fluorescent Pro-Chelator Active Against Antibiotic Resistant Bacteria

, Authors: Adam Sedgwick, Kai-Cheng Yan, Daniel N. Mangel, Ying Shang, Axel Steinbrueck, Hai-Hao Han, James T. Brewster, Xi-Le Hu, Dylan W. Snelson, Vincent M. Lynch, He Tian, Xiao-Peng He, Jonathan L. Sessler
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12040518.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorescent Probes with Unnatural Amino Acids to Monitor Proteasome Activity in Real-Time

, Authors: Breanna L. Zerfas, Rachel A. Coleman, Andres Salazar Chaparro, Nathaniel J. Macatangay, Darci Trader
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12043101.v1
 
Category: Polymer Science
,
Working Paper
, Title:

A 2D-Covalent Organic Framework with Interlayer Hydrogen Bonding Oriented Through Designed Non-Planarity

, Authors: Sampath B. Alahakoon, Kui Tan, Haardik Pandey, Gregory T. McCandless, Daniel Grinffiel, Alejandra Durand-Silva, T. Thonhauser, Ron Smaldone
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12043368.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

C-H Functionalization Reactions of Unprotected N-Heterocycles by Gold Catalyzed Carbene Transfer

, Authors: Sripati Jana, Claire Empel, Chao Pei, Polina Aseeva, Thanh Vinh Nguyen, Rene Koenigs
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12044061.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A computational thermochemical value for Cr-Cu bond dissociation energy: using crystal field theory to understand the chemical bond in metal clusters

, Authors: Robson de Farias
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12044106.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inductive Transfer Learning for Molecular Activity Prediction: Next-Gen QSAR Models with MolPMoFiT

, Authors: Xinhao Li, Denis Fourches
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.9978743.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Updating and Extending an UV/Vis Spectroscopy-Based Assay for Monitoring of Transformations Between Nucleosides and Nucleobases

, Authors: Felix Kaspar, Robert T. Giessmann, Sarah Westarp, Katja Hellendahl, Niels Krausch, Isabel Thiele, Miriam C. Walczak, Peter Neubauer, Anke Kurreck
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12044424.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-Silico Drug Designing of Novel Morpholino Based Physcion Drug Candidate and Investigation of Inhibition Effects on Covid-19 RNA Dependent - RNA Polymerase Non Structural Protein 12 (Nsp 12) with ADMET Study

, Authors: Poojasri Sargunam, Sribal Sridharan
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12044847.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Targeted Synthesis of Regioisomerically Pure Dodecasubstituted Type I Porphyrins Through the Exploitation of Peri-Interactions

, Authors: Marc Kielmann, Keith Flanagan, Mathias O.. Senge
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12045282.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cytotoxicity of Mn-Based photoCORMs of Ethynyl-α-Diimine Ligands Against Different Cancer Cell Lines: The Key Role of CO-Depleted Metal Fragments

, Authors: Jeremie Rossier, Joachim Delasoie, Laetitia Haeni, Daniel Hauser, Barbara Rothen-Rutishauser, Fabio Zobi
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12033702.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Role of Folic Acid in the Management of Respiratory Disease Caused by COVID-19

, Authors: Zahra Sheybani, Maryam Heydari Dokoohaki, Manica Negahdaripour, Mehdi Dehdashti, Hassan Zolghadr, Mohsen Moghadami, Seyed Masoom Masoompour, Amin Reza Zolghadr
Version undefined posted 30 March 2020
Posted
Mar 30, 2020
10.26434/chemrxiv.12034980.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exact Generalized Kohn-Sham Theory for Hybrid Functionals

, Authors: Rachel Garrick, Amir Natan, Tim Gould, Leeor Kronik
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.8869460.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Single Crystal Growth of High-Pressure Phases of Ice and Salt Hydrate Far Below the Original Melting Point by Mixing Alcohol: Crystal Structure Determination of Magnesium Chloride Heptahydrate

, Authors: Keishiro Yamashita, Kazuki Komatsu, Hiroyuki Kagi
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.11345063.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles

, Authors: Denis Artiukhin, Patrick Eschenbach, Johannes Neugebauer
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.11980119.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Exploration of Molecular Mechanism and Potency Ranking of Clinically Oriented Drugs for Inhibiting SARS-CoV-2’s Main Protease

, Authors: Tien Huynh, haoran wang, Binquan Luan
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12045549.v1
 
Category: Catalysis
,
Working Paper
, Title:

Sunlight-driven photocatalytic hydrogen production from water using metal-doped strontium titanate perovskite

, Authors: Pushkal Sharma, Cheng-Ting Lee, Jeffrey Chi-Sheng Wu
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.11466129.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on ZrO2

, Authors: Minttu M. Kauppinen, Marko Melander, Karoliina Honkala
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12034422.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

, Authors: Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12046623.v1
 
Category: Catalysis
,
Working Paper
, Title:

Stabilization of Bilirubin Oxidase in a Biogel Matrix for High-performance Gas Diffusion Electrodes

, Authors: Graziela Sedenho, Ayaz Hassan, Lucyano Macedo, Frank Crespilho
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12046629.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Green-to-Blue Triplet Fusion Upconversion Sensitized by Anisotropic CdSe Nanoplatelets

, Authors: Zachary A. VanOrman, Alexander S. Bieber, Sarah Wieghold, Lea Nienhaus
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.9789482.v2
 
Category: Catalysis
,
Working Paper
, Title:

Binary and Ternary 3D nanobundles Transition Metal Oxides Functionalized Carbon Xerogels as Electrocatalysts toward Oxygen Reduction Reaction

, Authors: Abdalla Abdelwahab, Francisco Carrasco-Marín, Agustín F. Pérez-Cadenas
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12046905.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Studies on Computational Molecular Interaction Between SARS-CoV-2 Main Protease and Natural Products

, Authors: Manish Manish
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12024789.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Superionic Lithium Intercalation through 2 nm x 2 nm Columns in the Crystallographic Shear Phase Nb18W8O69

, Authors: Kent Griffith, Clare P. Grey
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.11231153.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Theoretical Evaluation of Bortezomib and Other Boron-Containing Compounds as Inhibitors of SARS-CoV-2 Main Protease

, Authors: Ivan Ricardo Vega Valdez, José Martín Santiago-Quintana, MELVIN ROSALEZ, Eunice Farfan, Marvin A. Soriano-Ursua
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12047346.v1
 
Category: Materials Science
,
Working Paper
, Title:

Objects Interacting with Solidification Fronts: Thermal and Solute Effects

, Authors: Sidhanth Tyagi, Hélène Huynh, Cécile Monteux, Sylvain Deville
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12048876.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Multifunctional Reagent Designed for the Site-Selective Amination of Pyridines

, Authors: Patrick Fier, Suhong Kim, Ryan Cohen
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12049554.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Characterization and Reactivity of Neutral Octahedral Alkyl-Cobalt(III) Complexes Bearing a Dianionic Pentadentate Ligand

, Authors: Lucie Nurdin, Warren Piers, Jian-Bin Lin, Benjamin S. Gelfand
Version undefined posted 31 March 2020
Posted
Mar 31, 2020
10.26434/chemrxiv.12049083.v2
 
Complete Archive
2024
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2022
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2021
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2020
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2019
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2018
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2017
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2016
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec