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Theoretical and Computational Chemistry

Working Paper

C2: An Asymmetric Specie ?

Robson de Farias

Posted

Mar 02, 2020

10.26434/chemrxiv.11913669.v1

Catalysis

Working Paper

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

Fatma Pelin Kinik, Tu Ngugen, Mounir Mensi, Christopher Ireland, Kyriakos Stylianou, Berend Smit

Posted

Mar 02, 2020

10.26434/chemrxiv.11913933.v1

Nanoscience

Working Paper

Apparent Phototaxis Enabled by Brownian Motion

Lukas Niese, Linlin Wang, Sayan Das, Juliane Simmchen

Posted

Mar 02, 2020

10.26434/chemrxiv.11914239.v1

Organic Chemistry

Working Paper

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

Andro Rios, Partha Bera, Jennifer Moreno, George Cooper

Posted

Mar 02, 2020

10.26434/chemrxiv.11911077.v2

Organic Chemistry

Working Paper

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

Yu Tang, J. Brent Friesen, David C. Lankin, James McAlpine, Dejan Nikolić, Matthias Niemitz, David Seigler, James Graham, Shao-Nong Chen, Guido Pauli

Posted

Mar 02, 2020

10.26434/chemrxiv.11911065.v1

Organic Chemistry

Working Paper

“Anti-Electrostatic” Halogen Bonding

Jana Holthoff, Elric Engelage, Robert Weiss, Stefan Huber

Posted

Mar 02, 2020

10.26434/chemrxiv.11914884.v1

Materials Science

Working Paper

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue

Matthew Cliffe, Evan Keyzer, Andrew Bond, Maxwell A. Astle, Clare P. Grey

Posted

Mar 02, 2020

10.26434/chemrxiv.11910873.v1

Biological and Medicinal Chemistry

Working Paper

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

Lorenzo Guazzelli, Rebecca Ulc, Anthony Bowen, Conor Crawford, Orla McCabe, Anne J. Jedlicka, Maggie P. Wear, Arturo Casadevall, Stefan Oscarson

Posted

Mar 02, 2020

10.26434/chemrxiv.11914905.v1

Catalysis

Working Paper

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

Björn Pfund, Debora M. Steffen, Mirjam R. Schreier, Maria-Sophie Bertrams, Chen Ye, Karl Börjesson, Oliver S. Wenger, Christoph Kerzig

Posted

Mar 02, 2020

10.26434/chemrxiv.11914992.v1

Chemical Engineering and Industrial Chemistry

Working Paper

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

Zhiqiang Wang, Tian Cheng Wang

Posted

Mar 02, 2020

10.26434/chemrxiv.11911209.v1

Organic Chemistry

Working Paper

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

Milad Narimani, Gabriel da Silva

Posted

Mar 02, 2020

10.26434/chemrxiv.11889828.v1

Inorganic Chemistry

Working Paper

Cross-Linker Control of Vitrimer Flow

Bassil El-Zaatari, Jacob Ishibashi, Julia Kalow

Posted

Mar 02, 2020

10.26434/chemrxiv.11464968.v2

Inorganic Chemistry

Working Paper

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

Jeffrey Derrick, Matthias Loipersberger, Diana Iovan, Peter T. Smith, Khetpakorn Chakarawet, Jeffrey R. Long, Martin Head-Gordon, Christopher Chang

Posted

Mar 02, 2020

10.26434/chemrxiv.11923176.v1

Inorganic Chemistry

Working Paper

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

Sergio Gonell, Julio Lloret, Alexander Miller

Posted

Mar 02, 2020

10.26434/chemrxiv.11911383.v1

Analytical Chemistry

Working Paper

Membrane-Binding Peptides for Extracellular Vesicles On-Chip Analysis

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

Posted

Mar 02, 2020

10.26434/chemrxiv.9885167.v3

Catalysis

Working Paper

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

Qin Wu, Mingjie Liu, Mark S. Hybertsen

Posted

Mar 03, 2020

10.26434/chemrxiv.11916168.v1

Biological and Medicinal Chemistry

Working Paper

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

Mayur Parekh, abdulaziz ali, Simon Bateson, Fathi Abugchem, Leon Pybus, Christopher Lennon, Zulfiqur Ali

Posted

Mar 03, 2020

10.26434/chemrxiv.11918406.v1

Inorganic Chemistry

Working Paper

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

Nicholas Higdon, Alexandra Barth, Patryk Kozlowski, Ryan Hadt

Posted

Mar 03, 2020

10.26434/chemrxiv.11919039.v1

Theoretical and Computational Chemistry

Working Paper

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

Mark A. Hix, G. Andres Cisneros

Posted

Mar 03, 2020

10.26434/chemrxiv.11916615.v2

Theoretical and Computational Chemistry

Working Paper

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

Posted

Mar 03, 2020

10.26434/chemrxiv.11910870.v2

Inorganic Chemistry

Working Paper

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

Jamey Bower, Andrew Cypcar, Brenda Henriquez, S. Chantal E. Stieber, Shiyu Zhang

Posted

Mar 03, 2020

10.26434/chemrxiv.11919093.v1

Organic Chemistry

Working Paper

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

Pradip Kumar Tarafdar, Suman De Sarkar, Raki Mandal, Kingshuk Mahanty, Subhendu Mandal

Posted

Mar 03, 2020

10.26434/chemrxiv.11919948.v1

Materials Science

Working Paper

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

Luis Angel Villaescusa, Jian Li, Zihao Gao, Junliang Sun, Miguel Camblor

Posted

Mar 03, 2020

10.26434/chemrxiv.11920485.v1

Catalysis

Working Paper

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

Matthew Ashford, Chao Xu, john molloy, Cameron Carpenter-Warren, Alexandra Slawin, Andrew Leach, Allan Watson

Posted

Mar 03, 2020

10.26434/chemrxiv.11920947.v1

Materials Science

Working Paper

Convolutional Network Analysis of Optical Micrographs

Alexander Smith, Nicholas L. Abbott, Victor M. Zavala

Posted

Mar 03, 2020

10.26434/chemrxiv.11688924.v2

Materials Science

Working Paper

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

Zhixin Zeng, Irina Flyagina, Jin-Chong Tan

Posted

Mar 03, 2020

10.26434/chemrxiv.11923149.v1

Organic Chemistry

Working Paper

The Total Synthesis of (–)-Scabrolide a

Nicholas Hafeman, Steven A. Loskot, Chris Reimann, Beau P. Pritchett, Scott C. Virgil, Brian Stoltz

Posted

Mar 04, 2020

10.26434/chemrxiv.11923632.v1

Physical Chemistry

Working Paper

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

Sopanant Datta, Taweetham Limpanuparb

Posted

Mar 04, 2020

10.26434/chemrxiv.11424783.v5

Inorganic Chemistry

Working Paper

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

Nathan O'Brien, Naokazu Kano, Nizam Havare, Ryohei Uematsu, Romain Ramozzi, Keiji Morokuma

Posted

Mar 04, 2020

10.26434/chemrxiv.11822676.v2

Materials Science

Working Paper

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

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

Posted

Mar 04, 2020

10.26434/chemrxiv.11925507.v1

Inorganic Chemistry

Working Paper

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

Gábor Bortel, Éva Kováts, Dávid Földes, Emma Jakab, Gábor Durkó, Sándor Pekker

Posted

Mar 04, 2020

10.26434/chemrxiv.11925618.v1

Physical Chemistry

Working Paper

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

Azhad U. Chowdhury, Lu Lin, Benjamin Doughty

Posted

Mar 04, 2020

10.26434/chemrxiv.11926860.v1

Biological and Medicinal Chemistry

Working Paper

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

Paul Francoeur, Tomohide Masuda, David R. Koes

Posted

Mar 04, 2020

10.26434/chemrxiv.11833323.v2

Materials Science

Working Paper

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

Mehmet Menaf Ayhan, Ceyda Bayraktar, Kai Yu, Gabriel Hanna, Ozgur Yazaydin, Yunus Zorlu, Gündoğ Yücesan

Posted

Mar 04, 2020

10.26434/chemrxiv.11920026.v1

Physical Chemistry

Working Paper

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

Maria Izabel Muniz, Hershel Lackey, Jennifer Heemstra, Gerald Weber

Posted

Mar 04, 2020

10.26434/chemrxiv.11929821.v1

Biological and Medicinal Chemistry

Working Paper

Dynamic Formation of Liquid Droplets Triggered by Sequential Enzymatic Reactions

Tomoto Ura, Shunsuke Tomita, Kentaro Shiraki

Posted

Mar 04, 2020

10.26434/chemrxiv.11930403.v1

Catalysis

Working Paper

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

Benjamin N. Bhawal, Julia C. Reisenbauer, Christian Ehinger, Bill Morandi

Posted

Mar 04, 2020

10.26434/chemrxiv.11931633.v1

Inorganic Chemistry

Working Paper

Triazolinedione bearing gels

Saltuk Hanay

Posted

Mar 04, 2020

10.26434/chemrxiv.11920059.v2

Nanoscience

Working Paper

Size-Dependent Interaction of Nanoparticles with Non-ionic Bilayers

Sang Noh, Rebecca Notman

Posted

Mar 05, 2020

10.26434/chemrxiv.11926938.v2

Inorganic Chemistry

Working Paper

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

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

Posted

Mar 05, 2020

10.26434/chemrxiv.11882547.v2

Theoretical and Computational Chemistry

Working Paper

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

Daniel Smith, Doaa Altarawy, Lori Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Thomas Crawford

Posted

Mar 05, 2020

10.26434/chemrxiv.11908356.v1

Biological and Medicinal Chemistry

Working Paper

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

peng sang, Shuhui Tian, Zhaohui Meng, Liquan Yang

Posted

Mar 05, 2020

10.26434/chemrxiv.11932995.v1

Materials Science

Working Paper

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

Yuye Zhang, Yongxiu Song, Hong Yang, Kaiyang Chen, Qing Zhou, Yanqin Lv, Ensheng Xu, Songqin Liu, Yanfei Shen, Lei Liu, Yuanjian Zhang

Posted

Mar 05, 2020

10.26434/chemrxiv.11917800.v1

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

Mar 05, 2020

10.26434/chemrxiv.11930031.v1

Physical Chemistry

Working Paper

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

Alexander Yakimov, D Mance, Keith Searles, Christophe Copéret

Posted

Mar 05, 2020

10.26434/chemrxiv.11935281.v1

Organic Chemistry

Working Paper

Short-Chained Anthracene Strapped Porphyrins and Their Endoperoxides

Susan Callaghan, Keith Flanagan, John E. O'Brien, Mathias O.. Senge

Posted

Mar 05, 2020

10.26434/chemrxiv.11927283.v1

Theoretical and Computational Chemistry

Working Paper

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

Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond

Posted

Mar 05, 2020

10.26434/chemrxiv.11935635.v1

Theoretical and Computational Chemistry

Working Paper

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

Tomonori Fukutani,, kohei Miyazawa, Satoru Iwata, Hiroko Satoh

Posted

Mar 05, 2020

10.26434/chemrxiv.11933055.v1

Biological and Medicinal Chemistry

Working Paper

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

Christopher Boddy, Graham Heberlig

Posted

Mar 05, 2020

10.26434/chemrxiv.11933232.v1

Catalysis

Working Paper

Structural Contributions to Autocatalysis and Asymmetric Amplification in the Soai Reaction

Soumitra Athavale, Adam Simon, Kendall N Houk, Scott Denmark

Posted

Mar 05, 2020

10.26434/chemrxiv.11936175.v1

Chemical Education

Working Paper

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

Julia Winter, Sarah E. Wegwerth, Gianna J. Manchester, Michael Wentzel, Michael J. Evans, James E. Kabrhel, Lawrence J. Yee

Posted

Mar 05, 2020

10.26434/chemrxiv.11936244.v1

Theoretical and Computational Chemistry

Working Paper

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

Luyan Xu, Jiahui Tong, Yiran Wu, Suwen Zhao, Bo-Lin Lin

Posted

Mar 05, 2020

10.26434/chemrxiv.11936292.v1

Catalysis

Working Paper

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

Kareesa Kron, Samantha Gomez, Robert Cave, Shaama Mallikarjun Sharada

Posted

Mar 05, 2020

10.26434/chemrxiv.11938065.v1

Biological and Medicinal Chemistry

Working Paper

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

Neda Shaghaghi

Posted

Mar 05, 2020

10.26434/chemrxiv.11935722.v1

Organic Chemistry

Working Paper

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

Katharina Kodolitsch, Florian Gobec, Christian Slugovc

Posted

Mar 06, 2020

10.26434/chemrxiv.11877039.v2

Earth, Space, and Environmental Chemistry

Working Paper

Towards a Computational Ecotoxicity Assay

Natasha Kamerlin, Mickaël G. Delcey, Sergio Manzetti, David van der Spoel

Posted

Mar 06, 2020

10.26434/chemrxiv.11944371.v1

Analytical Chemistry

Working Paper

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

Hyeonseok Lee, Nuri Oncel, Mohammadreza Shokouhimehr, Mehdi Ostadhassan, Bo Liu, Rajender S. Varma

Posted

Mar 06, 2020

10.26434/chemrxiv.10050071.v2

Earth, Space, and Environmental Chemistry

Working Paper

Molecular Weight Distribution of Kerogen with MALDI-TOF-MS

Hyeonseok Lee, Mohammadreza Shokouhimehr, Mehdi Ostadhassan, Bo Liu, Arash Abarghani

Posted

Mar 06, 2020

10.26434/chemrxiv.10565441.v2

Chemical Engineering and Industrial Chemistry

Working Paper

Developing an Amorphous Kerogen Molecular Model Based on Gas Adsorption Isotherms

Hyeonseok Lee, kouqi liu, Farnaz A. Shakib, Bailey Bubach, Mehdi Ostadhassan

Posted

Mar 06, 2020

10.26434/chemrxiv.7965152.v3

Physical Chemistry

Working Paper

Organocatalytic Control over a Fuel-Driven Transient Esterification Network

Michelle van der Helm, Chang-Lin Wang, Mariano Macchione, Eduardo Mendes, Rienk Eelkema

Posted

Mar 09, 2020

10.26434/chemrxiv.11949390.v1

Theoretical and Computational Chemistry

Working Paper

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Posted

Mar 09, 2020

10.26434/chemrxiv.11816739.v2

Physical Chemistry

Working Paper

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

Xiaoqi Lang, Kevin Welsher

Posted

Mar 09, 2020

10.26434/chemrxiv.11323571.v2

Catalysis

Working Paper

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

Samrat Ghosh, Akinobu Nakada, Maximilian A. Springer, Takahiro Kawaguchi, Katsuaki Suzuki, Hironori Kaji, Igor Baburin, Agnieszka Kuc, Thomas Heine, Ryu Abe, Shu Seki

Posted

Mar 09, 2020

10.26434/chemrxiv.8957039.v2

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Mar 09, 2020

10.26434/chemrxiv.11950647.v1

Energy

Working Paper

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

Meenakshi Pegu, Laura Calio, Mehrad Ahmadpour, Horst-Günter Rubahn, Samrana Kazim, Morten Madsen, Shahzada Ahmad

Posted

Mar 09, 2020

10.26434/chemrxiv.11952267.v1

Theoretical and Computational Chemistry

Working Paper

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

Muammar El Khatib, Wibe de Jong

Posted

Mar 09, 2020

10.26434/chemrxiv.11952516.v1

Physical Chemistry

Working Paper

The Limits of Inelastic Tunneling Spectroscopy for Identifying Transport Pathways

Michael Deffner, Carmen Herrmann

Posted

Mar 09, 2020

10.26434/chemrxiv.11954403.v1

Inorganic Chemistry

Working Paper

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

Danil Kaliakin, Jorge Monteiro, Ana de Bettencourt-Dias, David Cantu

Posted

Mar 09, 2020

10.26434/chemrxiv.11954424.v1

Analytical Chemistry

Working Paper

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

Víctor Stivenson Sandoval-Bohorquez, Edwing Alexander Velasco-Rozo, Víctor Gabriel Baldovino Medrano

Posted

Mar 09, 2020

10.26434/chemrxiv.11954820.v1

Physical Chemistry

Working Paper

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

Raghunathan Ramakrishnan

Posted

Mar 09, 2020

10.26434/chemrxiv.11086292.v3

Earth, Space, and Environmental Chemistry

Working Paper

Benoxacor Is Enantioselectively Metabolized By Rat Liver Subcellular Fractions

Derek Simonsen, David M. Cwiertny, Hans-Joachim Lehmler

Posted

Mar 09, 2020

10.26434/chemrxiv.11954979.v1

Analytical Chemistry

Working Paper

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

Huu-Quang Nguyen, Quoc-Phuong Vuong, Ngoc-Anh Pham-Thi, Thuy-Tien Tran-Thi, Thi-Phuoc Ho, Son Hai Truong Lam

Posted

Mar 09, 2020

10.26434/chemrxiv.11948502.v1

Theoretical and Computational Chemistry

Working Paper

The Use of Kriging Within the SCF Procedure

Christian L. Ritterhoff

Posted

Mar 09, 2020

10.26434/chemrxiv.11950542.v1

Catalysis

Working Paper

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

Wenming Hao, Maria Vall, Yufei Shi, Qianqian Wang, Maria Strømme, Xiaoliang Yan, Ocean Cheung, Ruifeng Li

Posted

Mar 10, 2020

10.26434/chemrxiv.11949564.v1

Materials Science

Working Paper

Hybrid Inorganic-Organic Perovskite Glasses

Bikash Kumar Shaw, Ashlea R. Hughes, Maxime Ducamp, David A. Keen, François-Xavier Coudert, Frederic Blanc, Thomas Bennett

Posted

Mar 10, 2020

10.26434/chemrxiv.11956599.v1

Physical Chemistry

Working Paper

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

Anshuman Kumar, Siobhan E. Toal, David DiGuiseppi, Reinhard Schweitzer-Stenner, Bryan Wong

Posted

Mar 10, 2020

10.26434/chemrxiv.11923593.v2

Materials Science

Working Paper

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

Lin Lei, Shensheng Chen, Catherine Nachtigal, Tyler Moy, Xin Yong, Jonathan Singer

Posted

Mar 10, 2020

10.26434/chemrxiv.11954910.v2

Organic Chemistry

Working Paper

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

Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataigner, Jean-Philip Piquemal

Posted

Mar 10, 2020

10.26434/chemrxiv.11956518.v1

Organic Chemistry

Working Paper

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

Andrea Zeppuhar, Daniel Falvey

Posted

Mar 10, 2020

10.26434/chemrxiv.11958969.v1

Inorganic Chemistry

Working Paper

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

Antonio Crotti, Daniel Previdi, Paulo Donate, J Scott McIndoe

Posted

Mar 10, 2020

10.26434/chemrxiv.11959128.v1

Theoretical and Computational Chemistry

Working Paper

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

Zhengdan Zhu, Xiaoyu Wang, Yanqing Yang, Xinben Zhang, Kaijie Mu, Yulong Shi, Cheng Peng, Zhijian Xu, weiliang zhu

Posted

Mar 10, 2020

10.26434/chemrxiv.11959323.v1

Energy

Working Paper

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

Madhulika Mazumder, Swapan K. Pati

Posted

Mar 10, 2020

10.26434/chemrxiv.11960748.v1

Organic Chemistry

Working Paper

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

Aika Yanagimoto, Masaaki Komatsuda, Kei Muto, Junichiro Yamaguchi

Posted

Mar 11, 2020

10.26434/chemrxiv.11961987.v1

Inorganic Chemistry

Working Paper

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

Abiodun Aderibigbe, Andrew J. Clark

Posted

Mar 11, 2020

10.26434/chemrxiv.11962266.v1

Biological and Medicinal Chemistry

Working Paper

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

Micholas Smith, Jeremy C. Smith

Posted

Mar 11, 2020

10.26434/chemrxiv.11871402.v4

Materials Science

Working Paper

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

Abiodun Aderibigbe, Richard Crane, Martin R. Lees, Andrew J. Clark

Posted

Mar 11, 2020

10.26434/chemrxiv.11962326.v1

Inorganic Chemistry

Working Paper

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

Abiodun Aderibigbe, Andrew J. Clark

Posted

Mar 11, 2020

10.26434/chemrxiv.11962467.v1

Inorganic Chemistry

Working Paper

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

Simon Krause, Florian Reuter, Sebastian Ehrling, Volodymyr Bon, Irena Senkovska, Stefan Kaskel, Eike Brunner

Posted

Mar 11, 2020

10.26434/chemrxiv.11962503.v1

Polymer Science

Working Paper

Protoenzymes: The Case of Hyperbranched Polymer-Scaffolded ZnS Nanocrystals

Irena Mamajanov, Melina Caudan, Tony Z. Jia

Posted

Mar 11, 2020

10.26434/chemrxiv.11938176.v3

Analytical Chemistry

Working Paper

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

Ronnie Mogensen, Simon Colbin, Ashok Menon, Erik Björklund, Reza Younesi

Posted

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Materials Science

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Energy

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Organic Chemistry

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Jae-Hyeon Parq

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Organic Chemistry

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Ryan Gotchy Mullen, Nir Goldman

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Physical Chemistry

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Physical Chemistry

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Organic Chemistry

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Nanoscience

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Theoretical and Computational Chemistry

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Organic Chemistry

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Theoretical and Computational Chemistry

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Nanoscience

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Theoretical and Computational Chemistry

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Physical Chemistry

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

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Biological and Medicinal Chemistry

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Physical Chemistry

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Materials Science

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Biological and Medicinal Chemistry

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Catalysis

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Biological and Medicinal Chemistry

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10.26434/chemrxiv.12016974.v1

Materials Science

Working Paper

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

Gustav Ferrand-Drake del Castillo, Zeynep Adali, Rebekah L. N. Hailes, Kunli Xiong, Andreas Dahlin

Posted

Mar 23, 2020

10.26434/chemrxiv.12017793.v1

Materials Science

Working Paper

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

Jose Julio Gutierrez Moreno, Ke Pan, Yu Wang, Wenjin Li

Posted

Mar 23, 2020

10.26434/chemrxiv.11473080.v1

Biological and Medicinal Chemistry

Working Paper

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

Samarth Sandeep, Kirk McGregor

Posted

Mar 24, 2020

10.26434/chemrxiv.12015792.v2

Catalysis

Working Paper

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

Travis Marshall-Roth, Nicole J. Libretto, Alexandra T. Wrobel, Kevin Anderton, Nathan D. Ricke, Troy Van Voorhis, Jeffrey T. Miller, Yogesh Surendranath

Posted

Mar 24, 2020

10.26434/chemrxiv.10008545.v2

Organic Chemistry

Working Paper

Synthesis and Spectral Properties of Gem-Dimethyl Chlorin Photosensitizers

zoi melissari, harry sample, Brendan Twamley, René M. Williams, Mathias O.. Senge

Posted

Mar 24, 2020

10.26434/chemrxiv.12017118.v1

Theoretical and Computational Chemistry

Working Paper

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

Madushanka Manathunga, Yipu Miao, Dawei Mu, Andreas Goetz, Kenneth M. Merz Jr.

Posted

Mar 24, 2020

10.26434/chemrxiv.12018963.v1

Biological and Medicinal Chemistry

Working Paper

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

Jasper Kyle Catapang, Junie B. Billones

Posted

Mar 24, 2020

10.26434/chemrxiv.12011157.v3

Analytical Chemistry

Working Paper

Metabolomics Reveals the Markers of Frying Vegetable Oil

Zixiang Li, Yongzhi Sun, Feng Dong, Qingli Yu, Lina Fan, Jiali Zhao, maoqing wang

Posted

Mar 24, 2020

10.26434/chemrxiv.12021294.v1

Physical Chemistry

Working Paper

Role of Viscosity in Deviations from the Nernst-Einstein Relation

Yunqi Shao, Keisuke Shigenobu, Masayoshi Watanabe, Chao Zhang

Posted

Mar 24, 2020

10.26434/chemrxiv.8217152.v3

Biological and Medicinal Chemistry

Working Paper

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

Atsushi Hijikata, Clara Shionyu-Mitsuyama, Setsu Nakae, Masafumi Shionyu, Motonori Ota, Shigehiko Kanaya, Tsuyoshi Shirai

Posted

Mar 24, 2020

10.26434/chemrxiv.12021330.v1

Polymer Science

Working Paper

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

Antoine Tardy, Noémie Gil, Christopher M. Plummer, Didier Siri, Didier Gigmes, Catherine Lefay, Yohann Guillaneuf

Posted

Mar 24, 2020

10.26434/chemrxiv.12022767.v1

Inorganic Chemistry

Working Paper

Efficient Luminescence Control in a Dithienylethene Functionalized Cyclen Macrocyclic Complex

Hassan Al Sabea, Nadège Hamon, olivier galangau, Lucie Norel, Olivier MAURY, François Riobé, Raphael Tripier, Stéphane Rigaut

Posted

Mar 24, 2020

10.26434/chemrxiv.12022776.v1

Theoretical and Computational Chemistry

Working Paper

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

Yumiao Ma, Yishan Li

Posted

Mar 24, 2020

10.26434/chemrxiv.11994582.v2

Materials Science

Working Paper

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

Jordan M Cox, Bradley Mileson, Ananthan Sadagopan, Steven Lopez

Posted

Mar 24, 2020

10.26434/chemrxiv.10792877.v2

Catalysis

Working Paper

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

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

Posted

Mar 24, 2020

10.26434/chemrxiv.11538708.v2

Physical Chemistry

Working Paper

Photoinduced Intersystem Crossing in DNA Oxidative Lesions and Epigenetic Intermediates

Antonio Francés-Monerris, Mauricio Lineros-Rosa, Miguel Angél Miranda, Virginie Lhiaubet-Vallet, Antonio Monari

Posted

Mar 24, 2020

10.26434/chemrxiv.12022779.v1

Materials Science

Working Paper

Metal-Organic Framework and Inorganic Glass Composites

Louis Longley, Courtney Calahoo, Rene Limbach, Joshua M. Tuffnell, Adam Sapnik, Michael Thorne, Dean Keeble, David A. Keen, Lothar Wondraczek, Thomas Bennett

Posted

Mar 24, 2020

10.26434/chemrxiv.12022905.v1

Organic Chemistry

Working Paper

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

Takayuki Tonoi, Miyuki Ikeda, Teruyuki Sato, Takehiko Inohana, Ryo Kawahara, Takatsugu Murata, Isamu Shiina

Posted

Mar 24, 2020

10.26434/chemrxiv.12017796.v2

Organic Chemistry

Working Paper

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

Sumit Kumar, Meenakshi Bansal, Charu Upadhyay, Maria Grishina, Vladimir Potemkin, Brijesh Rathi, Poonam .

Posted

Mar 25, 2020

10.26434/chemrxiv.12022908.v1

Organometallic Chemistry

Working Paper

Unexpected Reactivity of a PONNOP ‘Expanded Pincer’ Ligand

Arthur Scheerder, Martin Lutz, Daniël Broere

Posted

Mar 25, 2020

10.26434/chemrxiv.12023352.v1

Inorganic Chemistry

Working Paper

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

Duncan Johnstone, Francesca Firth, Clare P. Grey, Paul A. Midgley, Matthew Cliffe, Sean M. Collins

Posted

Mar 25, 2020

10.26434/chemrxiv.12024402.v1

Theoretical and Computational Chemistry

Working Paper

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

Ryky Nelson, Christina Ertural, Janine George, Volker Deringer, Geoffroy Hautier, Richard Dronskowski

Posted

Mar 25, 2020

10.26434/chemrxiv.12024756.v1

Organic Chemistry

Working Paper

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

Sara Szymkuć, Ewa P. Gajewska, Karol Molga, Agnieszka Wołos, Rafał Roszak, Wiktor Beker, Martyna Moskal, Piotr Dittwald, Bartosz Grzybowski

Posted

Mar 25, 2020

10.26434/chemrxiv.12026439.v1

Inorganic Chemistry

Working Paper

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

Andrew McNeece, Kate Jesse, Jiaze Xie, Alexander S. Filatov, John Anderson

Posted

Mar 25, 2020

10.26434/chemrxiv.12026739.v1

Biological and Medicinal Chemistry

Working Paper

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

Hamdullah Khadim Sheikh, Tanzila Arshad, Zainab Sher Mohammad, Iqra Arshad, Mohtasheemul Hassan

Posted

Mar 25, 2020

10.26434/chemrxiv.12026736.v1

Organic Chemistry

Working Paper

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

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

Posted

Mar 25, 2020

10.26434/chemrxiv.12026811.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Xueshu Li, Chun-Yun Zhang, Hans-Joachim Lehmler

Posted

Mar 25, 2020

10.26434/chemrxiv.12026904.v1

Physical Chemistry

Working Paper

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

Alexander C. Forse, Kristen A. Colwell, Miguel I. Gonzalez, Stefan Benders, Rodolfo M. Torres-Gavosto, Bernhard Blümich, Jeffrey A. Reimer, Jeffrey R. Long

Posted

Mar 25, 2020

10.26434/chemrxiv.11865498.v2

Biological and Medicinal Chemistry

Working Paper

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

Luke Adams, Lorna E. Wilkinson-White, Menachem J. Gunzburg, Stephen J. Headey, Martin J. Scanlon, Ben Capuano, Joel P. Mackay, Bradley Doak

Posted

Mar 25, 2020

10.26434/chemrxiv.12026952.v1

Organic Chemistry

Working Paper

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

Thomas R. Puleo, Jeffrey Bandar

Posted

Mar 25, 2020

10.26434/chemrxiv.12027009.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Gabriel da Silva, Zhonghua Ren

Posted

Mar 25, 2020

10.26434/chemrxiv.12028827.v1

Theoretical and Computational Chemistry

Working Paper

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

Daniel Koch, Sergei Manzhos

Posted

Mar 25, 2020

10.26434/chemrxiv.12029709.v1

Organic Chemistry

Working Paper

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

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

Posted

Mar 25, 2020

10.26434/chemrxiv.12015651.v1

Biological and Medicinal Chemistry

Working Paper

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

Joachim Delasoie, Aleksandar Pavic, Noémie Voutier, Sandra Vojnovic, Aurélien Crochet, Jasmina Nikodinovic-Runic, Fabio Zobi

Posted

Mar 26, 2020

10.26434/chemrxiv.12012840.v2

Chemical Engineering and Industrial Chemistry

Working Paper

Liquid Metal Slingshot-a Self-Propelled and Controllable Motion

Zhiping Yuan, Xudong Zhang, Huimin Hou, Zhifeng Hu, Xiaomin Wu, Jing Liu

Posted

Mar 26, 2020

10.26434/chemrxiv.12030516.v1

Catalysis

Working Paper

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

Caleb Karmel, John Hartwig

Posted

Mar 26, 2020

10.26434/chemrxiv.12032619.v1

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Mar 26, 2020

10.26434/chemrxiv.12032670.v1

Biological and Medicinal Chemistry

Working Paper

Bioreducible Pro-drug Inhibitors of Enolase

Victoria Yan, Kristine Yang, Elliot Ballato, Kenisha Arthur, Dimitra Georgiou, Florian Muller

Posted

Mar 26, 2020

10.26434/chemrxiv.12033303.v1

Energy

Working Paper

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

Titus Masese, Yuki Orikasa, Kentaro Yamamoto, Yosuke Horie, Rika Hagiwara, Yoshiharu Uchimoto

Posted

Mar 26, 2020

10.26434/chemrxiv.12033630.v1

Organic Chemistry

Working Paper

Sulfoxide Synthesis from Sulfinate Esters under Pummerer-like Conditions

Akihiro Kobayashi, Tsubasa Matsuzawa, Takamitsu Hosoya, Suguru Yoshida

Posted

Mar 26, 2020

10.26434/chemrxiv.12033570.v1

Organic Chemistry

Working Paper

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

Conor Crawford, Stefan Oscarson

Posted

Mar 26, 2020

10.26434/chemrxiv.12030762.v2

Biological and Medicinal Chemistry

Working Paper

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

Tamal Goswami, Bhaskar Bagchi

Posted

Mar 26, 2020

10.26434/chemrxiv.12033774.v1

Catalysis

Working Paper

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

Sudarshan Vijay, Joseph Gauthier, Hendrik Heenen, Vanessa Jane Bukas, Henrik Høgh Kristoffersen, Karen Chan

Posted

Mar 27, 2020

10.26434/chemrxiv.12024738.v2

Biological and Medicinal Chemistry

Working Paper

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

Navneet Bung, Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy

Posted

Mar 27, 2020

10.26434/chemrxiv.11998347.v2

Organic Chemistry

Working Paper

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

Aleksandra Balliu, Aaltje Roelofje Femmigje Strijker, Michael Oschmann, Monireh Pourghasemi Lati, Oscar Verho

Posted

Mar 27, 2020

10.26434/chemrxiv.12034743.v1

Materials Science

Working Paper

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

Sauradip Chaudhuri, Martha Fowler, Afroz S. Mohammad, Wenqui Zhang, Cassandra Baker, Colton Broughton, Brandon Knight, William Elmquist, Sarah Stabenfeldt, Rachael W. Sirianni

Posted

Mar 27, 2020

10.26434/chemrxiv.12037335.v1

Analytical Chemistry

Working Paper

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

Jason Kim, Jenny zhang, Yoonjeong Cha, Sarah Kolitz, Jason Funt, Renan Escalante Chong, Scott Barrett, Ben Zeskind, Rebecca Kusko, Howard Kaufman

Posted

Mar 27, 2020

10.26434/chemrxiv.12037416.v1

Materials Science

Working Paper

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

Zhongtian Mao, Pablo Lustemberg, John R. Rumptz, M. V. Ganduglia-Pirovano, Charles T. Campbell

Posted

Mar 27, 2020

10.26434/chemrxiv.12037572.v1

Biological and Medicinal Chemistry

Working Paper

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

Abhrajit Bag, Arijit Bag

Posted

Mar 27, 2020

10.26434/chemrxiv.12038604.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Michael Fischer

Posted

Mar 27, 2020

10.26434/chemrxiv.11695482.v2

Analytical Chemistry

Working Paper

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

Niamh Creedon, Pierre Lovera, Jose Julio Gutierrez Moreno, Michael Nolan, Alan O'Riordan

Posted

Mar 27, 2020

10.26434/chemrxiv.7151924.v2

Physical Chemistry

Working Paper

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

Gordan Horvat, Marina Kveder, Jiangyang You

Posted

Mar 27, 2020

10.26434/chemrxiv.12038613.v1

Physical Chemistry

Working Paper

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

Zahari Vinarov, Gabriela Gancheva, Nikola Burdzhiev, Slavka S. Tcholakova

Posted

Mar 27, 2020

10.26434/chemrxiv.12038682.v1

Organic Chemistry

Working Paper

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

Srikrishna Bera, Runze Mao, Xile Hu

Posted

Mar 27, 2020

10.26434/chemrxiv.12040398.v1

Biological and Medicinal Chemistry

Working Paper

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

Zhijian Xu, Hangping Yao, Jingshan Shen, Nanping Wu, Yechun Xu, Xiangyun Lu, weiliang zhu, Lan-Juan Li

Posted

Mar 30, 2020

10.26434/chemrxiv.12039888.v1

Chemical Education

Working Paper

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

Yuming Tian, Haoluo Fu, Jiawei Liu, Le Wang, Xiaoji Xu

Posted

Mar 30, 2020

10.26434/chemrxiv.12040173.v1

Organic Chemistry

Working Paper

Spatiotemporal Control of Amide Radicals During Photocatalysis

Shogo Mori, Takahiro Aoki, Kaliyamoorthy Selvam, Shunichi Fukuzumi, Jieun Jung, Susumu Saito

Posted

Mar 30, 2020

10.26434/chemrxiv.12040146.v1

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Mar 30, 2020

10.26434/chemrxiv.12040518.v1

Biological and Medicinal Chemistry

Working Paper

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

Breanna L. Zerfas, Rachel A. Coleman, Andres Salazar Chaparro, Nathaniel J. Macatangay, Darci Trader

Posted

Mar 30, 2020

10.26434/chemrxiv.12043101.v1

Polymer Science

Working Paper

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

Sampath B. Alahakoon, Kui Tan, Haardik Pandey, Gregory T. McCandless, Daniel Grinffiel, Alejandra Durand-Silva, T. Thonhauser, Ron Smaldone

Posted

Mar 30, 2020

10.26434/chemrxiv.12043368.v1

Organic Chemistry

Working Paper

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

Sripati Jana, Claire Empel, Chao Pei, Polina Aseeva, Thanh Vinh Nguyen, Rene Koenigs

Posted

Mar 30, 2020

10.26434/chemrxiv.12044061.v1

Inorganic Chemistry

Working Paper

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

Robson de Farias

Posted

Mar 30, 2020

10.26434/chemrxiv.12044106.v1

Theoretical and Computational Chemistry

Working Paper

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

Xinhao Li, Denis Fourches

Posted

Mar 30, 2020

10.26434/chemrxiv.9978743.v2

Analytical Chemistry

Working Paper

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

Felix Kaspar, Robert T. Giessmann, Sarah Westarp, Katja Hellendahl, Niels Krausch, Isabel Thiele, Miriam C. Walczak, Peter Neubauer, Anke Kurreck

Posted

Mar 30, 2020

10.26434/chemrxiv.12044424.v1

Archive March 2020

C2: An Asymmetric Specie ?

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

Apparent Phototaxis Enabled by Brownian Motion

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

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

“Anti-Electrostatic” Halogen Bonding

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue

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

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

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

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

Cross-Linker Control of Vitrimer Flow

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

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

Membrane-Binding Peptides for Extracellular Vesicles On-Chip Analysis

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

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

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

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

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

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

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

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

Convolutional Network Analysis of Optical Micrographs

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

The Total Synthesis of (–)-Scabrolide a

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

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

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

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

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

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

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

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

Dynamic Formation of Liquid Droplets Triggered by Sequential Enzymatic Reactions

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

Triazolinedione bearing gels

Size-Dependent Interaction of Nanoparticles with Non-ionic Bilayers

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

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

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

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

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

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

Short-Chained Anthracene Strapped Porphyrins and Their Endoperoxides

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

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

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

Structural Contributions to Autocatalysis and Asymmetric Amplification in the Soai Reaction

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

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

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

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

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

Towards a Computational Ecotoxicity Assay

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

Molecular Weight Distribution of Kerogen with MALDI-TOF-MS

Developing an Amorphous Kerogen Molecular Model Based on Gas Adsorption Isotherms

Organocatalytic Control over a Fuel-Driven Transient Esterification Network

Frozen-Density Embedding Based Many-Body Expansions

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

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

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

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

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

The Limits of Inelastic Tunneling Spectroscopy for Identifying Transport Pathways

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

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

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

Benoxacor Is Enantioselectively Metabolized By Rat Liver Subcellular Fractions

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

The Use of Kriging Within the SCF Procedure

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

Hybrid Inorganic-Organic Perovskite Glasses

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

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

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

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