Archive | Cambridge Open Engage

Chemistry

Working Paper

C2: An Asymmetric Specie ?

Robson de Farias

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Posted

Mar 02, 2020

10.26434/chemrxiv.11913669.v1

Chemistry

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11913933.v1

Chemistry

Working Paper

Apparent Phototaxis Enabled by Brownian Motion

Lukas Niese, Linlin Wang, Sayan Das, Juliane Simmchen

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Posted

Mar 02, 2020

10.26434/chemrxiv.11914239.v1

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11911077.v2

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11911065.v1

Chemistry

Working Paper

“Anti-Electrostatic” Halogen Bonding

Jana Holthoff, Elric Engelage, Robert Weiss, Stefan Huber

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Posted

Mar 02, 2020

10.26434/chemrxiv.11914884.v1

Chemistry

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11910873.v1

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11914905.v1

Chemistry

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11914992.v1

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11911209.v1

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11889828.v1

Chemistry

Working Paper

Cross-Linker Control of Vitrimer Flow

Bassil El-Zaatari, Jacob Ishibashi, Julia Kalow

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Posted

Mar 02, 2020

10.26434/chemrxiv.11464968.v2

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11923176.v1

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.11911383.v1

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

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Posted

Mar 02, 2020

10.26434/chemrxiv.9885167.v3

Chemistry

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

Version undefined posted 03 March 2020

Posted

Mar 03, 2020

10.26434/chemrxiv.11916168.v1

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

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Posted

Mar 03, 2020

10.26434/chemrxiv.11918406.v1

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

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Posted

Mar 03, 2020

10.26434/chemrxiv.11919039.v1

Chemistry

Working Paper

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

Mark A. Hix, G. Andres Cisneros

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Posted

Mar 03, 2020

10.26434/chemrxiv.11916615.v2

Chemistry

Working Paper

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

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Posted

Mar 03, 2020

10.26434/chemrxiv.11910870.v2

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

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Posted

Mar 03, 2020

10.26434/chemrxiv.11919093.v1

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

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Posted

Mar 03, 2020

10.26434/chemrxiv.11919948.v1

Chemistry

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

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Posted

Mar 03, 2020

10.26434/chemrxiv.11920485.v1

Chemistry

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

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Posted

Mar 03, 2020

10.26434/chemrxiv.11920947.v1

Chemistry

Working Paper

Convolutional Network Analysis of Optical Micrographs

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

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Posted

Mar 03, 2020

10.26434/chemrxiv.11688924.v2

Chemistry

Working Paper

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

Zhixin Zeng, Irina Flyagina, Jin-Chong Tan

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Posted

Mar 03, 2020

10.26434/chemrxiv.11923149.v1

Chemistry

Working Paper

The Total Synthesis of (–)-Scabrolide a

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

Chemistry

Working Paper

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

Sopanant Datta, Taweetham Limpanuparb

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Posted

Mar 04, 2020

10.26434/chemrxiv.11424783.v5

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

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Posted

Mar 04, 2020

10.26434/chemrxiv.11822676.v2

Chemistry

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

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Posted

Mar 04, 2020

10.26434/chemrxiv.11925507.v1

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

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Posted

Mar 04, 2020

10.26434/chemrxiv.11925618.v1

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

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Posted

Mar 04, 2020

10.26434/chemrxiv.11926860.v1

Chemistry

Working Paper

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

Paul Francoeur, Tomohide Masuda, David R. Koes

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Posted

Mar 04, 2020

10.26434/chemrxiv.11833323.v2

Chemistry

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

Version undefined posted 04 March 2020

Posted

Mar 04, 2020

10.26434/chemrxiv.11920026.v1

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

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Posted

Mar 04, 2020

10.26434/chemrxiv.11929821.v1

Chemistry

Working Paper

Dynamic Formation of Liquid Droplets Triggered by Sequential Enzymatic Reactions

Tomoto Ura, Shunsuke Tomita, Kentaro Shiraki

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Posted

Mar 04, 2020

10.26434/chemrxiv.11930403.v1

Chemistry

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

Version undefined posted 04 March 2020

Posted

Mar 04, 2020

10.26434/chemrxiv.11931633.v1

Chemistry

Working Paper

Triazolinedione bearing gels

Saltuk Hanay

Version undefined posted 04 March 2020

Posted

Mar 04, 2020

10.26434/chemrxiv.11920059.v2

Chemistry

Working Paper

Size-Dependent Interaction of Nanoparticles with Non-ionic Bilayers

Sang Noh, Rebecca Notman

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11926938.v2

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11882547.v2

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11908356.v1

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11932995.v1

Chemistry

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11917800.v1

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11930031.v1

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11935281.v1

Chemistry

Working Paper

Short-Chained Anthracene Strapped Porphyrins and Their Endoperoxides

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

Chemistry

Working Paper

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

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11935635.v1

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11933055.v1

Chemistry

Working Paper

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

Christopher Boddy, Graham Heberlig

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11933232.v1

Chemistry

Working Paper

Structural Contributions to Autocatalysis and Asymmetric Amplification in the Soai Reaction

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11936175.v1

Chemistry

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11936244.v1

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11936292.v1

Chemistry

Working Paper

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

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

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11938065.v1

Chemistry

Working Paper

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

Neda Shaghaghi

Version undefined posted 05 March 2020

Posted

Mar 05, 2020

10.26434/chemrxiv.11935722.v1

Chemistry

Working Paper

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

Katharina Kodolitsch, Florian Gobec, Christian Slugovc

Version undefined posted 06 March 2020

Posted

Mar 06, 2020

10.26434/chemrxiv.11877039.v2

Chemistry

Working Paper

Towards a Computational Ecotoxicity Assay

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

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

Version undefined posted 06 March 2020

Posted

Mar 06, 2020

10.26434/chemrxiv.10050071.v2

Chemistry

Working Paper

Molecular Weight Distribution of Kerogen with MALDI-TOF-MS

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

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

Version undefined posted 06 March 2020

Posted

Mar 06, 2020

10.26434/chemrxiv.7965152.v3

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11949390.v1

Chemistry

Working Paper

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11816739.v2

Chemistry

Working Paper

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

Xiaoqi Lang, Kevin Welsher

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11323571.v2

Chemistry

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.8957039.v2

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11950647.v1

Chemistry

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11952267.v1

Chemistry

Working Paper

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

Muammar El Khatib, Wibe de Jong

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11952516.v1

Chemistry

Working Paper

The Limits of Inelastic Tunneling Spectroscopy for Identifying Transport Pathways

Michael Deffner, Carmen Herrmann

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11954403.v1

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11954424.v1

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11954820.v1

Chemistry

Working Paper

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

Raghunathan Ramakrishnan

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11086292.v3

Chemistry

Working Paper

Benoxacor Is Enantioselectively Metabolized By Rat Liver Subcellular Fractions

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11954979.v1

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

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11948502.v1

Chemistry

Working Paper

The Use of Kriging Within the SCF Procedure

Christian L. Ritterhoff

Version undefined posted 09 March 2020

Posted

Mar 09, 2020

10.26434/chemrxiv.11950542.v1

Chemistry

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11949564.v1

Chemistry

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11956599.v1

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11923593.v2

Chemistry

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11954910.v2

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11956518.v1

Chemistry

Working Paper

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

Andrea Zeppuhar, Daniel Falvey

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11958969.v1

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11959128.v1

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11959323.v1

Chemistry

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

Version undefined posted 10 March 2020

Posted

Mar 10, 2020

10.26434/chemrxiv.11960748.v1

Chemistry

Working Paper

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

Aika Yanagimoto, Masaaki Komatsuda, Kei Muto, Junichiro Yamaguchi

Version undefined posted 11 March 2020

Posted

Mar 11, 2020

10.26434/chemrxiv.11961987.v1

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

Version undefined posted 11 March 2020

Posted

Mar 11, 2020

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Posted

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Posted

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Posted

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Posted

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Posted

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Posted

Mar 19, 2020

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Posted

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Posted

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Posted

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Mar 20, 2020

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Posted

Mar 20, 2020

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Posted

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Posted

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Posted

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Posted

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Posted

Mar 27, 2020

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Posted

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Version undefined posted 30 March 2020

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Version undefined posted 30 March 2020

Posted

Mar 30, 2020

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Version undefined posted 30 March 2020

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Version undefined posted 30 March 2020

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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

Poojasri Sargunam, Sribal Sridharan

Version undefined posted 30 March 2020

Posted

Mar 30, 2020

10.26434/chemrxiv.12044847.v1

Chemistry

Working Paper

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

Marc Kielmann, Keith Flanagan, Mathias O.. Senge

Version undefined posted 30 March 2020

Posted

Mar 30, 2020

10.26434/chemrxiv.12045282.v1

Chemistry

Working Paper

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

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

Chemistry

Working Paper

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

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

Chemistry

Working Paper

Exact Generalized Kohn-Sham Theory for Hybrid Functionals

Rachel Garrick, Amir Natan, Tim Gould, Leeor Kronik

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.8869460.v3

Chemistry

Working Paper

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

Keishiro Yamashita, Kazuki Komatsu, Hiroyuki Kagi

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.11345063.v2

Chemistry

Working Paper

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

Denis Artiukhin, Patrick Eschenbach, Johannes Neugebauer

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.11980119.v2

Chemistry

Working Paper

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

Tien Huynh, haoran wang, Binquan Luan

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.12045549.v1

Chemistry

Working Paper

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

Pushkal Sharma, Cheng-Ting Lee, Jeffrey Chi-Sheng Wu

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.11466129.v2

Chemistry

Working Paper

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

Minttu M. Kauppinen, Marko Melander, Karoliina Honkala

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.12034422.v1

Chemistry

Working Paper

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

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

Chemistry

Working Paper

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

Graziela Sedenho, Ayaz Hassan, Lucyano Macedo, Frank Crespilho

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.12046629.v1

Chemistry

Working Paper

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

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

Chemistry

Working Paper

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

Abdalla Abdelwahab, Francisco Carrasco-Marín, Agustín F. Pérez-Cadenas

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.12046905.v1

Chemistry

Working Paper

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

Manish Manish

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.12024789.v2

Chemistry

Working Paper

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

Kent Griffith, Clare P. Grey

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.11231153.v2

Chemistry

Working Paper

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

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

Chemistry

Working Paper

Objects Interacting with Solidification Fronts: Thermal and Solute Effects

Sidhanth Tyagi, Hélène Huynh, Cécile Monteux, Sylvain Deville

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.12048876.v1

Chemistry

Working Paper

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

Patrick Fier, Suhong Kim, Ryan Cohen

Version undefined posted 31 March 2020

Posted

Mar 31, 2020

10.26434/chemrxiv.12049554.v1

Chemistry

Working Paper

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

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

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