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Analytical Chemistry

Working Paper

Separating the Effects of Experimental Noise from Inherent System Variability in Voltammetry: The [Fe(CN)_6]^3−/4− Process

Martin Robinson, Alan Bond, Alexandr Simonov, Jie Zhang, David Gavaghan

Version undefined posted 01 October 2018

Posted

Oct 01, 2018

10.26434/chemrxiv.7149281.v1

Analytical Chemistry

Working Paper

Volatilization, dissolution and equilibrium isotope effects (2H, 13C, 37Cl) of trichloromethane, trichloroethene and methanol dissolved in water

Axel Horst, Georges Lacrampe-Couloume

Version undefined posted 01 October 2018

Posted

Oct 01, 2018

10.26434/chemrxiv.7150013.v1

Biological and Medicinal Chemistry

Working Paper

Systematic Engineering of a Protein Nanocage for High-Yield, Site-Specific Modification

Daniel D. Brauer, Emily C. Hartman, Daniel L.V. Bader, Zoe N. Merz, Danielle Tullman-Ercek, Matthew B. Francis

Version undefined posted 01 October 2018

Posted

Oct 01, 2018

10.26434/chemrxiv.7150097.v1

Biological and Medicinal Chemistry

Working Paper

Enzymatic Modification of N-Terminal Proline Residues Using Phenol Derivatives

Johnathan Maza, Daniel Bader, Lifeng Xiao, Alan Marmelstein, Daniel D. Brauer, Adel M. ElSohly, Matthew J. Smith, Matthew Francis

Version undefined posted 01 October 2018

Posted

Oct 01, 2018

10.26434/chemrxiv.7150094.v1

Theoretical and Computational Chemistry

Working Paper

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev

Version undefined posted 02 October 2018

Posted

Oct 02, 2018

10.26434/chemrxiv.7151435.v2

Materials Science

Working Paper

Control of Metal–Organic Framework Crystallization by Metastable Intermediate Pre-equilibrium Species

Hamish Yeung, adam sapnik, Felicity Massingberd-Mundy, Michael W. Gaultois, Yue Wu, Duncan A. X. Fraser, Sebastian Henke, Roman Pallach, Niclas Heidenreich, Oxana Magdysyuk, Nghia Vo, Andrew Goodwin

Version undefined posted 02 October 2018

Posted

Oct 02, 2018

10.26434/chemrxiv.7037222.v2

Physical Chemistry

Working Paper

Does Local Structure Bias How a Crystal Nucleus Evolves?

Kyle Hall, Zhengcai Zhang, Christian Burnham, Guang-Jun Guo, Sheelagh Carpendale, Niall J. English, Peter G. Kusalik

Version undefined posted 02 October 2018

Posted

Oct 02, 2018

10.26434/chemrxiv.7152296.v1

Analytical Chemistry

Working Paper

Isotope Depletion Mass Spectrometry (ID-MS) for Enhanced Top-Down Protein Fragmentation

Kelly J. Gallagher, Michael Palasser, Sam Hughes, C. Logan Mackay, David P. A. Kilgour, David Clarke

Version undefined posted 02 October 2018

Posted

Oct 02, 2018

10.26434/chemrxiv.7152317.v1

Organometallic Chemistry

Working Paper

Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations

Matthew Kroonblawd, Nir Goldman, James Lewicki

Version undefined posted 02 October 2018

Posted

Oct 02, 2018

10.26434/chemrxiv.7155032.v1

Organic Chemistry

Working Paper

A Designed Protein Binding-Pocket to Control Photochemical Isomerization

Bryan J. Lampkin, Cecilia Monteiro, Evan T. Powers, Paige M. Bouc, Jeffery W. Kelly, Brett VanVeller

Version undefined posted 03 October 2018

Posted

Oct 03, 2018

10.26434/chemrxiv.7157258.v1

Materials Science

Working Paper

Self-Assembling Micelles Based on an Intrinsically Disordered Protein Domain

Sarah Klass, Matthew J. Smith, Tahoe Fiala, Jessica Lee, Anthony Omole, Kenneth Downing, Matthew Francis

Version undefined posted 03 October 2018

Posted

Oct 03, 2018

10.26434/chemrxiv.7157507.v1

Inorganic Chemistry

Working Paper

Noncollinear Relativistic DFT+U Calculations of Actinide Dioxide Surfaces

James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

Version undefined posted 03 October 2018

Posted

Oct 03, 2018

10.26434/chemrxiv.7159676.v1

Biological and Medicinal Chemistry

Working Paper

Evolutionarily Conserved Allosteric Communication in Protein Tyrosine Phosphatases

Michael K. Hjortness, Laura Riccardi, Akarawin Hongdusit, Peter H. Zwart, Banumathi Sankaran, Marco De Vivo, Jerome Fox

Version undefined posted 03 October 2018

Posted

Oct 03, 2018

10.26434/chemrxiv.7159682.v1

Theoretical and Computational Chemistry

Working Paper

Cu Doped TiO2: Visible Light Assisted Photocatalytic Antimicrobial Activity and High Temperature Anatase Stability

Snehamol Mathew, Priyanka Ganguly, Stephen Rhatigan, Vignesh Kumaravel, Ciara Byrne, Steven Hinder, John Bartlett, Michael Nolan, Suresh Pillai

Version undefined posted 03 October 2018

Posted

Oct 03, 2018

10.26434/chemrxiv.7159733.v1

Materials Science

Working Paper

A Bottom-Up Approach to Solution-Processed, Atomically Precise Graphitic Cylinders on Surfaces

Erik Leonhardt, Jeff M. Van Raden, David Miller, Lev N. Zakharov, Benjamin Aleman, Ramesh Jasti

Version undefined posted 03 October 2018

Posted

Oct 03, 2018

10.26434/chemrxiv.7158959.v1

Organic Chemistry

Working Paper

Tilting a Ground State Reactivity Landscape by Vibrational Strong Coupling

Anoop Thomas, Lucas Lethuillier-Karl, Kalaivanan Nagarajan, Robrecht M. A. Vergauwe, Jino George, Thibault Chervy, Atef Shalabney, Eloïse Devaux, Cyriaque Genet, Joseph Moran, Thomas W. Ebbesen

Version undefined posted 04 October 2018

Posted

Oct 04, 2018

10.26434/chemrxiv.7160789.v1

Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi S Jaakkola, William H. Green, Regina Barzilay, Klavs F. Jensen

Version undefined posted 04 October 2018

Posted

Oct 04, 2018

10.26434/chemrxiv.7163189.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Persistent Homology for Virtual Screening

Bryn Keller, Michael Lesnick, Theodore L. Willke

Version undefined posted 05 October 2018

Posted

Oct 05, 2018

10.26434/chemrxiv.6969260.v3

Catalysis

Working Paper

Gold Catalyzed Hydroamination of Propargylic Alcohols: Controlling Divergent Reaction Pathways to Access 1,3-Aminoalcohols, 3-Hydroxyketones or 3-Aminoketones

Victor Laserna, Tom Sheppard

Version undefined posted 05 October 2018

Posted

Oct 05, 2018

10.26434/chemrxiv.7160639.v1

Earth, Space, and Environmental Chemistry

Working Paper

Isotopic Characterization (2H, 13C, 37Cl, 81Br) of the Abiotic Sinks of Methyl Bromide and Methyl Chloride in Water and Implications for Future Studies.

Axel Horst, Magali Bonifacie, Gérard Bardoux, Hans-Hermann Richnow

Version undefined posted 05 October 2018

Posted

Oct 05, 2018

10.26434/chemrxiv.7166318.v1

Materials Science

Working Paper

Performance of Microporous Carbon Electrodes for Supercapacitors: Comparing Graphene with Disordered Materials

Trinidad Mendez-Morales, Nidhal Ganfoud, Zhujie Li, Matthieu Haefele, Benjamin Rotenberg, Mathieu Salanne

Version undefined posted 05 October 2018

Posted

Oct 05, 2018

10.26434/chemrxiv.7171736.v1

Analytical Chemistry

Working Paper

Monitoring Early-Life Mycotoxin Exposures via LC-MS/MS Breast Milk Analysis

Dominik Braun, Chibundu N. Ezekiel, Wilfred A. Abia, Lukas Wisgrill, Gisela H. Degen, Paul C. Turner, Doris Marko, Benedikt Warth

Version undefined posted 05 October 2018

Posted

Oct 05, 2018

10.26434/chemrxiv.6391121.v2

Chemical Education

Working Paper

A Toolkit to Quantify Target Compounds in Thin Layer Chromatography Experiments

Stuart Ibsen, Niamh Mac Fhionnlaoich, Luis Serrano, Alaric Taylor, Runzhang Qi, Stefan Guldin

Version undefined posted 05 October 2018

Posted

Oct 05, 2018

10.26434/chemrxiv.5917330.v2

Biological and Medicinal Chemistry

Working Paper

Synthesis and Breakdown of the Universal Precursors to Biological Metabolism Promoted by Ferrous Iron

Kamila B. Muchowska, Sreejith Jayasree VARMA, Joseph Moran

Version undefined posted 09 October 2018

Posted

Oct 09, 2018

10.26434/chemrxiv.7178930.v1

Biological and Medicinal Chemistry

Working Paper

A Probabilistic Molecular Fingerprint for Big Data Settings

Daniel Probst, Jean-Louis Reymond

Version undefined posted 09 October 2018

Posted

Oct 09, 2018

10.26434/chemrxiv.7176350.v1

Energy

Working Paper

Impurities Limit the Capacitance of Carbon Based Supercapacitors

Timothy Duignan, Xiu Song Zhao

Version undefined posted 09 October 2018

Posted

Oct 09, 2018

10.26434/chemrxiv.7149461.v2

Analytical Chemistry

Working Paper

A Boronic Acid-Based Fluorescence Hydrogel for Monosaccharide Detection

Suying Xu, Adam Sedgwick, Souad Elfecky, Wenbo Chen, Ashley Jones, George Williams, Toby Jenkins, Steven Bull, John Fossey, Tony James

Version undefined posted 09 October 2018

Posted

Oct 09, 2018

10.26434/chemrxiv.7176989.v1

Inorganic Chemistry

Working Paper

Oxygen-Oxygen Bond Cleavage and Formation in Co(II) Mediated Stoichiometric O2 Reduction via the Potential Intermediacy of a Co(IV) Oxyl Radical

Lucie Nurdin, Denis M. Spasyuk, Laura Fairburn, Warren Piers, Laurent Maron

Version undefined posted 09 October 2018

Posted

Oct 09, 2018

10.26434/chemrxiv.7176392.v1

Catalysis

Working Paper

Photochemical and Electrochemical Reduction of Carbon Dioxide Catalyzed by a Polyoxometalate-Organic Photosensitizer Complex

Chandan Dey, Ronny Neumann

Version undefined posted 09 October 2018

Posted

Oct 09, 2018

10.26434/chemrxiv.7177892.v1

Chemical Education

Working Paper

ChemRxiv: Year One and Beyond [Editorial]

Rich Kidd, Wolfram Koch, James Milne, Irina Sens, Sarah Tegen, Emma WIlson, Darla Henderson, Marshall Brennan

Version undefined posted 10 October 2018

Posted

Oct 10, 2018

10.26434/chemrxiv.7185149.v1

Catalysis

Working Paper

Dual Ligand-Enabled Nondirected C–H Cyanation of Arenes

Hao Chen, Arup Mondal, Manuel van Gemmeren

Version undefined posted 10 October 2018

Posted

Oct 10, 2018

10.26434/chemrxiv.7182095.v1

Catalysis

Working Paper

Lateral Adsorbate Interactions Inhibit HCOO- While Promoting CO Selectivity for CO2 Electrocatalysis on Ag

Divya Bohra, Isis Ledezma-Yanez, Guanna Li, Wiebren De Jong, Evgeny A. Pidko, Wilson A. Smith

Version undefined posted 10 October 2018

Posted

Oct 10, 2018

10.26434/chemrxiv.7182215.v1

Physical Chemistry

Working Paper

Ab Initio Thermodynamics of Iridium Surface Oxidation and Oxygen Evolution Reaction

Konstantin Klyukin, Alexandra Zagalskaya, Vitaly Alexandrov

Version undefined posted 10 October 2018

Posted

Oct 10, 2018

10.26434/chemrxiv.7184945.v1

Organic Chemistry

Working Paper

Dynamics of Individual Molecular Shuttles Under Mechanical Force

Teresa Naranjo, Kateryna Lemishko, Sara de Lorenzo, Alvaro Somoza, Felix Ritort, Emilio Pérez, Borja Ibarra

Version undefined posted 10 October 2018

Posted

Oct 10, 2018

10.26434/chemrxiv.7105715.v1

Physical Chemistry

Working Paper

Mild Covalent Functionalization of Transition Metal Dichalcogenides with Maleimides: A “Click” Reaction for TMDCs

Mariano Vera-Hidalgo, Emerson Giovanelli, Cristina Navío, Emilio Pérez

Version undefined posted 12 October 2018

Posted

Oct 12, 2018

10.26434/chemrxiv.7188383.v1

Physical Chemistry

Working Paper

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Kelly M. Hunter, Farnaz A. Shakib, Paesani Lab

Version undefined posted 12 October 2018

Posted

Oct 12, 2018

10.26434/chemrxiv.7189562.v1

Theoretical and Computational Chemistry

Working Paper

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

Giovanni Li Manni, Daniel Kats, David Tew, Ali Alavi

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7195370.v1

Polymer Science

Working Paper

Melt Electrowriting of Electroactive Poly(vinylidene difluoride) Fibers

Sammy Florczak, Thomas Lorson, Tian Zheng, Miroslav Mrlik, Dietmar Hutmacher, Michael Higgins, Robert Luxenhofer, Paul Dalton

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7195460.v1

Biological and Medicinal Chemistry

Working Paper

Synthesis of Myrocin G, the Putative Active Form of the Myrocin Antitumor Antibiotics

christos economou, martin tomanik, Seth Herzon

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7195610.v1

Analytical Chemistry

Working Paper

H/D Isotope Effects on Redox-Switching of DNA Self-Assembled Monolayers Observed by EQCM and Cyclic Voltammetry

Sarasi K. K. Galagedera, Gerd-Uwe Flechsig

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7195898.v1

Physical Chemistry

Working Paper

Emergence of Selectivity in Inherently Nonselective Gold Nanoparticles Through Preferential Breaking of Interparticle Interactions

Anish Rao, Govind Sasi Kumar, Soumendu Roy, Ajesh T. R., Gayathri Devatha, Pramod Pillai

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7195817.v1

Theoretical and Computational Chemistry

Working Paper

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Zoe Cournia, Dimitris Dellis, Alexios Chatzigoulas, konstantina karathanou

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7199720.v1

Inorganic Chemistry

Working Paper

Cation Ordering and Oxygen Release in LiNi0.5-xMn1.5+xO4-Y (LNMO): In-Situ Neutron Diffraction and Performance in Li-Ion Full Cells

Burak Aktekin, William Brant, Mario Valvo, Fernanda Lodi Marzano, Ronald Smith, Magnus Sørby, Wolfgang Zipprich, Daniel Brandell, Kristina Edström

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7200863.v1

Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.6230627.v3

Inorganic Chemistry

Working Paper

Water-based Synthesis and Enhanced CO2 Capture Performance of Perfluorinated Cerium-Based Metal-Organic Frameworks with UiO-66 and MIL-140 Topology

Roberto D’Amato, Anna Donnadio, Mariolino Carta, Claudio Sangregorio, Riccardo Vivani, Davide Tiana, Marco Taddei, Ferdinando Costantino

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.6876749.v2

Theoretical and Computational Chemistry

Working Paper

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials

Srimanta Pakhira, Jose Mendoza-Cortes

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.6712826.v2

Analytical Chemistry

Working Paper

Microstructure determines water and salt permeation in commercial ion exchange membranes

Ryan Kingsbury, Shan Zhu, Sophie Flotron, Orlando Coronell

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.6987248.v4

Catalysis

Working Paper

Intermolecular Heck Coupling with Hindered Alkenes Driven by Carboxylate Directivity

Tucker R. Huffman, Yebin Wu, Alexis Emmerich, Ryan Shenvi

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7205066.v1

Biological and Medicinal Chemistry

Working Paper

An Amphiphilic-DNA Platform for the Design of Crystalline Frameworks with Programmable Structure and Functionality

Ryan A. Brady, Nicholas J. Brooks, Vito Foderà, Pietro Cicuta, Lorenzo Di Michele

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7203296.v1

Theoretical and Computational Chemistry

Working Paper

An Approach to Alchemical Binding Free-Energy Calculations Using Coupled Topologies

David Huggins

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7203362.v1

Polymer Science

Working Paper

Understanding Sequence Contributions to Peptoid–lipid Interactions: Using Peptoids as a Platform to Advance Multidisciplinary Research and Undergraduate Education in Parallel

Christian Jimenez, Jiacheng Tan, Kalli M. Dowell, Gillian Gadbois, Cameron Read, Nicole Burgess, Jesse Cervantes, Shannon Chan, Animal Jandaur, Tara Karanik, Jaenic Lee, Mikaela Ley, Molly McGeehan, Ann McMonigal, Kira Palazzo, Samantha Parker, Andre Payman, Maritza Soria, Lauren Verheyden, Vivian Vo, Jennifer Yin, Anna L. Calkins, Amelia A. Fuller, Grace Stokes

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7198559.v1

Physical Chemistry

Working Paper

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

Thomas Manz, Taoyi Chen, Daniel J. Cole, Nidia Gabaldon Limas, Benjamin Fiszbein

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7205693.v1

Biological and Medicinal Chemistry

Working Paper

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Jonathan Fine, Janez Konc, Ram Samudralal, Gaurav Chopra

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7187540.v1

Materials Science

Working Paper

Porous Boron Nitride for Combined CO2 Capture and Photoreduction

Ravi Shankar, Anna Hankin, Camille Petit

Version undefined posted 15 October 2018

Posted

Oct 15, 2018

10.26434/chemrxiv.7200881.v1

Earth, Space, and Environmental Chemistry

Working Paper

Simultaneous CO2 Capture and Metal Purification from Waste Streams

Julien Leclaire, Jean Septavaux, Clara Tosi, patrick jame, Carlo Nervi, Roberto Gobetto

Version undefined posted 16 October 2018

Posted

Oct 16, 2018

10.26434/chemrxiv.7176125.v2

Biological and Medicinal Chemistry

Working Paper

Spermine-NBD as Fluorescent Probe for Studies of Polyamine Transport System in Leishmania Donovani

Raphael LABRUERE, Sébastien Pomel, Elodie Jagu, Jean-Christophe Cintrat, Philippe M. Loiseau, stéphanie Pethe

Version undefined posted 16 October 2018

Posted

Oct 16, 2018

10.26434/chemrxiv.7207448.v1

Materials Science

Working Paper

Detection of Adsorbates on Emissive MOF Surfaces with X-Ray Photoelectron Spectroscopy

Shawn Burdette, Jingjing Yan, Ron Grimm, Peter Mueller, Alexander Carl, John MacDonald

Version undefined posted 16 October 2018

Posted

Oct 16, 2018

10.26434/chemrxiv.7210409.v1

Organic Chemistry

Working Paper

The CryoEM Method MicroED as a Powerful Tool for Small Molecule Structure Determination

Christopher G. Jones, Michael W. Martynowycz, Johan Hattne, Tyler J. Fulton, Brian M. Stoltz, Jose A. Rodriguez, Hosea Nelson, Tamir Gonen

Version undefined posted 17 October 2018

Posted

Oct 17, 2018

10.26434/chemrxiv.7215332.v1

Inorganic Chemistry

Working Paper

Rhodium(III) Complexes Featuring Coordinated CF3 Appendages

Jack Emerson-King, Ivan Prokes, Adrian Chaplin

Version undefined posted 17 October 2018

Posted

Oct 17, 2018

10.26434/chemrxiv.7212170.v1

Inorganic Chemistry

Working Paper

Competitive Ligand Exchange and Dissociation in Ru Indenyl Complexes

Roman Belli, Yang Wu, Hyewon Ji, Anuj Joshi, Lars Yunker, Lisa Rosenberg, J Scott McIndoe

Version undefined posted 17 October 2018

Posted

Oct 17, 2018

10.26434/chemrxiv.7215320.v1

Biological and Medicinal Chemistry

Working Paper

An Activity-based Probe Targeting Non-catalytic, Highly Conserved Amino Acid Residues Within Bromodomains

Melissa D’Ascenzio, Kathryn Pugh, Rebecca Konietzny, Georgina Berridge, Cynthia Tallant, Shaima Hashem, Octovia P. Monteiro, Jason R. Thomas, Markus Schirle, Stefan Knapp, Brian D. Marsden, Oleg Fedorov, Chas Bountra, Benedikt M. Kessler, Paul E. Brennan

Version undefined posted 17 October 2018

Posted

Oct 17, 2018

10.26434/chemrxiv.7212836.v1

Physical Chemistry

Working Paper

Low Energy Optical Excitations as an Indicator of Structural Changes Initiated at the Termini of Amyloid Proteins

KwangHyok Jong, Yavar T. Azar, Luca Grisanti, Amberley D. Stephens, Saul T.E. Jones, Dan Credgington, Gabi Kaminski, Ali Hassanali

Version undefined posted 17 October 2018

Posted

Oct 17, 2018

10.26434/chemrxiv.7215065.v1

Biological and Medicinal Chemistry

Working Paper

Photoactivatable Hsp47: A Tool to Control and Regulate Collagen Secretion & Assembly

Essak Khan, Shrikrishnan Sankaran, Julieta Paez, Christina Muth, Mitchell Han, Aránzazu del Campo

Version undefined posted 18 October 2018

Posted

Oct 18, 2018

10.26434/chemrxiv.6964703.v3

Physical Chemistry

Working Paper

On the Geometrical Representation of Classical Statistical Mechanics

Georgios C. Boulougouris

Version undefined posted 18 October 2018

Posted

Oct 18, 2018

10.26434/chemrxiv.7217819.v1

Theoretical and Computational Chemistry

Working Paper

Cosmoplex: Self-consistent Simulation of Self-organizing Inhomogeneous Systems Based on Cosmo-rs

Andreas Klamt, Larissa Koch, Selman Terzi, Uwe Huniar, Johannes Schwöbel, Theophile Gaudin

Version undefined posted 18 October 2018

Posted

Oct 18, 2018

10.26434/chemrxiv.7218245.v1

Analytical Chemistry

Working Paper

Exploring peptide capture by anti-protein antibodies for LC-MS-based biomarker determination

Maren Levernæs, Bassem Farhat, Inger Oulie, Sazan S. Abdullah, Elisabeth Paus, Léon Reubsaet, Trine Grønhaug Halvorsen

Version undefined posted 18 October 2018

Posted

Oct 18, 2018

10.26434/chemrxiv.6974024.v2

Organic Chemistry

Working Paper

The Perfluorinated Trityl Cation Accessible as a Triflate Derivative

Eoghan Delany, Satnam Kaur, Steven Cummings, Kristoffer Basse, David J. D. Wilson, Jason Dutton

Version undefined posted 18 October 2018

Posted

Oct 18, 2018

10.26434/chemrxiv.7222028.v1

Inorganic Chemistry

Working Paper

Chromium Oxide Tetrafluoride and Its Reactions with Xenon Hexafluoride; the [XeF5]+ and [Xe2F11]+ Salts of the [Cr(VI)OF5]–, [Cr(IV)F6]2–, [Cr(V)OF5]2–, and [Cr(V)2O2F8]2– Anions

Daniel G. Stuart, Mark R. Bortolus, James Goettel, Hélène P. A. Mercier, Gary Schrobilgen

Version undefined posted 19 October 2018

Posted

Oct 19, 2018

10.26434/chemrxiv.7215230.v1

Theoretical and Computational Chemistry

Working Paper

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version undefined posted 19 October 2018

Posted

Oct 19, 2018

10.26434/chemrxiv.7172849.v2

Materials Science

Working Paper

From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods

Andrés Pérez-Guardiola, Ricardo Ortiz-Cano, María Eugenia Sandoval-Salinas, Joaquín Fernández-Rossier, David Casanova, Angel Jose Perez Jimenez, Juan-Carlos Sancho-Garcia

Version undefined posted 19 October 2018

Posted

Oct 19, 2018

10.26434/chemrxiv.7228646.v1

Physical Chemistry

Working Paper

Atmospheric β-Caryophyllene-Derived Ozonolysis Products at Interfaces

Ariana Gray Bé, Hilary M. Chase, Liu, Yangdongliu, Mary Alice Upshur, Zhang, Yue, Aashish Tuladhar, Zizwe A. Chase, Aleia D. Bellcross, Wang, Zheming, Wang, Hong-fei, Victor Batista, Martin, Scot, Regan J. Thomson, Franz Geiger

Version undefined posted 19 October 2018

Posted

Oct 19, 2018

10.26434/chemrxiv.7228694.v1

Inorganic Chemistry

Working Paper

Lanthanoid Complexes Supported by Retro-Claisen Condensation Products of β-Triketonates

Laura Abad Galán, Alexandre N. Sobolev, Eli Zysman-Colman, Mark Ogden, Massimiliano Massi

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.6448253.v4

Inorganic Chemistry

Working Paper

Template Effects on the Pressure-Dependent Behavior of Chabazite-Type Fluoroaluminophosphates: A Computational Approach

Michael Fischer

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.7127300.v2

Physical Chemistry

Working Paper

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Pavel Pokhilko, Robin Shannon, David Glowacki, Hai Wang, Anna I. Krylov

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.7230986.v1

Theoretical and Computational Chemistry

Working Paper

Random Forest Refinement of the KECSA2 Knowledge-based Scoring Function for Protein Decoy Detection

Jun Pei, Zheng Zheng, Kenneth M. Merz Jr.

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.7231058.v1

Biological and Medicinal Chemistry

Working Paper

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

Rimsha Mehmood, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.7234058.v1

Physical Chemistry

Working Paper

Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy

Daniel R. Moberg, Qin Li, Sandeep K. Reddy, Paesani Lab

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.7234163.v1

Theoretical and Computational Chemistry

Working Paper

Oxidation States of Binary Oxides from Data Analytics of the Electronic Structure

Sergei Posysaev, Olga Miroshnichenko, Matti Alatalo, Duy Le, Talat S. Rahman

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.7234658.v1

Inorganic Chemistry

Working Paper

Mechanical Properties and Processing Techniques of Bulk Metal-Organic Framework Glasses

Thomas Bennett, Shichun Li, Rene Limbach, Louis Longley, Amir Shirzadi, John C. Walmsley, Duncan Johnstone, Paul A. Midgley, Lothar Wondraczek

Version undefined posted 22 October 2018

Posted

Oct 22, 2018

10.26434/chemrxiv.7234826.v1

Theoretical and Computational Chemistry

Working Paper

Adiabatic Electronic Motion in Forming Covalent Bond

Michihiro Okuyama, Fumihiko Sakata

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7221953.v1

Catalysis

Working Paper

Dual-Catalytic Transition Metal Systems for Functionalization of Unreactive Sites of Molecules

Dawid Lichosyt, Yang Zhang, Karolina Hurej, Pawel Dydio

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7235438.v1

Materials Science

Working Paper

Plastic Embedded Gold Nanoparticles as 3D Printing Dichroic Nanocomposite Material

Lars Kool, Anton Bunschoten, Aldrik Velders, Vittorio Saggiomo

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7240766.v1

Physical Chemistry

Working Paper

Capabilities of Anion and Cation on Hydrogen-bond Transition from the Mode of Ordinary Water to (Mg, Ca, Sr)(Cl, Br)2 Hydration

Yongli Huang, Chang Sun

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7233878.v1

Physical Chemistry

Working Paper

Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

Rasmus Faber, Sonia Coriani

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7234901.v1

Materials Science

Working Paper

Quadrupole Interaction of the SrTiO3:V4+ System

Thomas (Tom) Kool

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7235393.v1

Theoretical and Computational Chemistry

Working Paper

Optimizing Single Slater Determinant for Electronic Hamiltonian with Lagrange Multipliers and Newton-Raphson Methods as an Alternative to Ground State Calculations via Hartree-Fock Self Consistent Field

Sandor Kristyan

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7235411.v1

Theoretical and Computational Chemistry

Working Paper

Extracting Knowledge from DFT: Experimental Band Gap Predictions Through Ensemble Learning

Taylor Sparks, Steven Kauwe, Taylor Welker

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7236029.v1

Analytical Chemistry

Working Paper

Chemical Reaction Spectrum

Jianchao Lee, Jianghong Li, Qiannan Duan, Sifan Bi, Ruen Luo, Yachao Lian, Ruixing Tian, Jiayuan Chen, Guodong Ma, Fenli Liu, Yunjin Feng

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7240628.v1

Catalysis

Working Paper

Activation of Water on MnOx-Modified Rutile (110) and Anatase (101) TiO2 and the Role of Cation Reduction

Michael Nolan, Stephen Rhatigan

Version undefined posted 23 October 2018

Posted

Oct 23, 2018

10.26434/chemrxiv.7240823.v1

Physical Chemistry

Working Paper

Understanding the Effects of Sample Preparation on the Chemical Structures of Petroleum Imaged with Non-contact Atomic Force Microscopy

Yunlong Zhang, Bruno Schuler, Shadi Fatayer, Leo Gross, Michael R. Harper, J. Douglas Kushnerick

Version undefined posted 24 October 2018

Posted

Oct 24, 2018

10.26434/chemrxiv.7241036.v1

Biological and Medicinal Chemistry

Working Paper

Synthesis of Quinolinone Alkaloids via Aryne Insertions into Unsymmetric Imides in Flow

Johannes Schwan, Merlin Kleoff, Bence Hartmayer, Philipp Heretsch, Mathias Christmann

Version undefined posted 24 October 2018

Posted

Oct 24, 2018

10.26434/chemrxiv.7241501.v1

Theoretical and Computational Chemistry

Working Paper

Modeling the Influence of Correlated Molecular Disorder on the Dynamics of Excitons in Organic Molecular Semiconductors

Chee Kong Lee, Liang Shi, Adam Willard

Version undefined posted 24 October 2018

Posted

Oct 24, 2018

10.26434/chemrxiv.7243448.v1

Polymer Science

Working Paper

Deswelling Induced Morphological Changes in Dual pH and Temperature Responsive Ultra-Low Crosslinked Poly (N-Isopropyl Acrylamide)-Co-Acrylic Acid Microgels

Molla Islam, Maddie Tumbarello, Andrew Lyon

Version undefined posted 24 October 2018

Posted

Oct 24, 2018

10.26434/chemrxiv.7243454.v1

Inorganic Chemistry

Working Paper

Modifying Methylalumoxane via Alkyl Exchange

Harmen S. Zijlstra, Anuj Joshi, Mikko Linnolahti, Scott Collins, J Scott McIndoe

Version undefined posted 24 October 2018

Posted

Oct 24, 2018

10.26434/chemrxiv.7243472.v1

Organic Chemistry

Working Paper

A Concise Total Synthesis of (±)-Vibralactone

Sepand Nistanaki, Luke A. Boralsky, Roy D. Pan, Hosea Nelson

Version undefined posted 24 October 2018

Posted

Oct 24, 2018

10.26434/chemrxiv.7245167.v2

Biological and Medicinal Chemistry

Working Paper

Canvass: A Crowd-Sourced, Natural Product Screening Library for Exploring Biological Space

Sara E. Kearney, Gergely Zahoránszky-Kőhalmi, Kyle R. Brimacombe, Mark J. Henderson, Caitlin Lynch, Tongan Zhao, Kanny K. Wan, Zina Itkin, Christopher Dillon, Min Shen, Dorian M. Cheff, Tobie D. Lee, Danielle Bougie, Ken Cheng, Nathan Coussens, Dorjbal Dorjsuren, Richard T. Eastman, Ruili Huang, Mike Iannotti, Surendra Karavadhi, Carleen Klumpp-Thomas, Jacob Roth, Srilatha Sakamuru, Wei Sun, Steven A. Titus, Adam Yasgar, Ya-Qin Zhang, Jinghua Zhao, Rodrigo B. Andrade, M. Kevin Brown, Noah Z. Burns, Jin K. Cha, Emily E. Mevers, Jon Clardy, Jason A. Clement, Peter A. Crooks, Gregory D. Cuny, Jake Ganor, Jesus Moreno, Lucas A. Morrill, Elias Picazo, Robert B. Susick, Neil K. Garg, Brian C. Goess, Robert B. Grossman, Chambers C. Hughes, Jeffrey N. Johnston, Madeleine M. Joullié, A. Douglas Kinghorn, David G.I. Kingston, Michael J. Krische, Ohyun Kwon, Thomas J. Maimone, Susruta Majumdar, Katherine N. Maloney, Enas Mohamed, Brian T. Murphy, Pavel Nagorny, David E. Olson, Larry E. Overman, Lauren E. Brown, John K. Snyder, John A. Porco, Jr., Fatima Rivas, Samir A. Ross, Richmond Sarpong, Indrajeet Sharma, Jared T. Shaw, Zhengren Xu, Ben Shen, Wei Shi, Corey Stephenson, Alyssa L. Verano, Derek S. Tan, Yi Tang, Richard E. Taylor, Regan J. Thomson, David A. Vosburg, Jimmy Wu, William M. Wuest, Armen Zakarian, Yufeng Zhang, Tianjing Ren, Zhong Zuo, James Inglese, Sam Michael, Anton Simeonov, Wei Zheng, Paul Shinn, Ajit Jadhav, Matthew B. Boxer, Matthew D. Hall, Menghang Xia, Rajarshi Guha, Jason M. Rohde

Version undefined posted 24 October 2018

Posted

Oct 24, 2018

10.26434/chemrxiv.7172369.v2

Physical Chemistry

Working Paper

Phonon Abundance-Stiffness-Lifetime Transition from the Mode of Heavy Water to Its Confinement and Hydration

Chang Sun

Version undefined posted 25 October 2018

Posted

Oct 25, 2018

10.26434/chemrxiv.7246946.v1

Catalysis

Working Paper

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction

fang song, Michael Busch, Benedikt Lassalle-Kaiser, Chia-Shuo Hsu, Elitsa Petkucheva, Michaël Bensimon, Hao Ming Chen, Clemence Corminboeuf, Xile Hu

Version undefined posted 25 October 2018

Posted

Oct 25, 2018

10.26434/chemrxiv.7246859.v1

Biological and Medicinal Chemistry

Working Paper

Bioinspired Thiophosphorodichloridate Reagents for Chemoselective Histidine Bioconjugation

Shang Jia, Christopher Chang

Version undefined posted 25 October 2018

Posted

Oct 25, 2018

10.26434/chemrxiv.7250201.v1

Biological and Medicinal Chemistry

Working Paper

Resolving the Dynamic Non-Covalent Interaction inside Membrane Protein Channel by Single-Molecule Interaction Spectrum

Meng-Yin Li, Yi-Lun Ying, Xi-Xin Fu, Jie Yu, Shao-Chuang Liu, Ya-Qian Wang, Shuang Li, Chan Cao, Yong-Jing Wan, Yi-Tao Long

Version undefined posted 25 October 2018

Posted

Oct 25, 2018

10.26434/chemrxiv.7251683.v1

Inorganic Chemistry

Working Paper

Efficient and Tunable One-Dimensional Charge Transport in Layered Lanthanide Metal-Organic Frameworks

Grigorii Skorupskii, Benjamin A. Trump, Thomas W. Kasel, Craig M. Brown, Christopher H. Hendon, Mircea Dinca

Version undefined posted 26 October 2018

Posted

Oct 26, 2018

10.26434/chemrxiv.7253192.v1

Inorganic Chemistry

Working Paper

Improved Synthesis of Icosahedral Carboranes Containing Exohedral B–c and C–c Bonds

Kierstyn P. Anderson, Harrison A. Mills, Chantel Mao, Kent O. Kirlikovali, Jonathan C. Axtell, Arnold L. Rheingold, Alexander Spokoyny

Version undefined posted 26 October 2018

Posted

Oct 26, 2018

10.26434/chemrxiv.7252586.v1

Theoretical and Computational Chemistry

Working Paper

Numerical Evaluation of Coulomb Integrals For 1, 2 and 3-electron Distance Operators, RC1 -nRD1 -m , RC1 -n r12 -m and r12 -n r13 -m with Real (N, M) and The Descartes Product of 3 Dimension Common Density Functional Numerical Integration Scheme

Sandor Kristyan

Version undefined posted 26 October 2018

Posted

Oct 26, 2018

10.26434/chemrxiv.7252160.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Direct Measurement of Topological Interactions In Polymers under Shear Using Neutron Spin Echo Spectroscopy

Maciej Kawecki, Philipp Gutfreund, Peter Falus, David Uhrig, Sudipta Gupta, Bela Farago, Piotr Zolnierczuk, Malcom Cochran, Max Wolff

Version undefined posted 26 October 2018

Posted

Oct 26, 2018

10.26434/chemrxiv.7252901.v1

Inorganic Chemistry

Working Paper

Reversible Alkene Binding and Allylic C–H Activation with an Aluminum(I) Complex

Clare Bakewell, Andrew J. P. White, Mark Crimmin

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7233791.v2

Energy

Working Paper

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

Zhenpeng Yao, Vinay I. Hegde, Alan Aspuru-Guzik, Christopher Wolverton

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7125497.v1

Physical Chemistry

Working Paper

Decoupling Mobility and Charge Carrier Concentration in Agr-agpo3 Glasses (R = Cl, Br, I)

Bruno Poletto Rodrigues, Heike Ebendorff-Heidepriem, Lothar Wondraczek

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7256807.v1

Physical Chemistry

Working Paper

Enhancing Electrocatalytic CO2 Reduction Using a System-Integrated Approach to Catalyst Discovery

Thomas Burdyny, Wilson A. Smith

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7257155.v1

Theoretical and Computational Chemistry

Working Paper

The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-molecule Insulators

Marc H. Garner, Mads Koerstz, Jan H. Jensen, Gemma C. Solomon

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7258214.v1

Analytical Chemistry

Working Paper

Unraveling the Improved ORR Activities in Pt/TiO2/C Hybrids: The Role of Pt Morphology and Reactive Surface Species

Eduardo C. M. Barbosa, Luanna S. Parreira, Isabel C. de Freitas, Luci R. Aveiro, Daniela C. de Oliveira, Mauro C. dos Santos, Pedro H. C. Camargo

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7261016.v1

Biological and Medicinal Chemistry

Working Paper

Ibogaine Modifies GDNF, BDNF and NGF Expression in Brain Regions Involved in Mesocorticolimbic and Nigral Dopaminergic Circuits

Soledad Marton, Bruno González, Sebastián Rodríguez, Ernesto Miquel, Laura Martínez Palma, Mariana Pazos, José Pedro Prieto, Paola Rodríguez, Dalibor Sames, Gustavo Seoane, Cecilia Scorza, Patricia Cassina, Ignacio Carrera

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7261559.v1

Physical Chemistry

Working Paper

The Nature of Ligand Efficiency

Peter Kenny

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7263983.v1

Analytical Chemistry

Working Paper

PythoMS: A Python Framework to Simplify and Assist in the Processing and Interpretation of Mass Spectrometric Data

Lars Yunker, Darien Yeung, J Scott McIndoe

Version undefined posted 29 October 2018

Posted

Oct 29, 2018

10.26434/chemrxiv.7264175.v1

Organic Chemistry

Working Paper

Reinventing Hydroacylation: A Redox-Neutral Synthesis of Ketones by Coupling of Alkenes and Amides

Jing Li, Rik Oost, Nuno Maulide

Version undefined posted 30 October 2018

Posted

Oct 30, 2018

10.26434/chemrxiv.7265519.v1

Polymer Science

Working Paper

Thioalkyl- and Sulfone-Substituted Poly(p-Phenylene Vinylene)s

Martina Rimmele, Klaus Ableidinger, Adam V. Marsh, Nathan J. Cheetham, M. Josef Taublaender, Alina Buchner, Jonathan Prinz, Johannes Fröhlich, Miriam M. Unterlass, Martin Heeney, Florian Glöcklhofer

Version undefined posted 30 October 2018

Posted

Oct 30, 2018

10.26434/chemrxiv.7265174.v1

Materials Science

Working Paper

Hypergolic Zeolitic Imidazolate Frameworks (ZIFs) as Next-Generation Solid Fuels: Unlocking the Latent Energetic Behavior of ZIFs

Tomislav Friscic, Hatem M. Titi, Mihails Arhangelskis, Dayaker Gandrath, Cristina Mottillo, Andrew Morris, Robin Rogers, Joseph Marrett, Giovanni Rachiero

Version undefined posted 30 October 2018

Posted

Oct 30, 2018

10.26434/chemrxiv.7235555.v1

Organometallic Chemistry

Working Paper

Branch-Selective Addition of Unactivated Olefins into Imines and Aldehydes

Jeishla Melendez Matos, Suhelen Vásquez-Céspedes, Jieyu Gu, Takuya Oguma, Ryan Shenvi

Version undefined posted 31 October 2018

Posted

Oct 31, 2018

10.26434/chemrxiv.7268396.v2

Analytical Chemistry

Working Paper

A Synthetic Mimic of Inhibitor Binding in Phosphodiesterase Type 5 based on Corona Phase Molecular Recognition of Single Walled Carbon Nanotubes

Juyao Dong, Michael Lee, Imon Rahaman, Jessica Sun, Ananth Rajan, Daniel Salem, Michael Strano

Version undefined posted 31 October 2018

Posted

Oct 31, 2018

10.26434/chemrxiv.7271288.v1

Physical Chemistry

Working Paper

Large-Amplitude, High-Frequency Single-Molecule Switch

Nicolò Ferri, Norah Algethami, Andrea Vezzoli, Sara Sangtarash, Maeve McLaughlin, Hatef Sadeghi, Colin Lambert, Richard J. Nichols, Simon Higgins

Version undefined posted 31 October 2018

Posted

Oct 31, 2018

10.26434/chemrxiv.7275005.v1

Inorganic Chemistry

Working Paper

Deposition Study of Indium Trisguanidinate as a Possible Indium Nitride Precursor

Polla Rouf, Nathan J O'Brien, Sydney C. Buttera, Sean Barry, Henrik Pedersen

Version undefined posted 31 October 2018

Posted

Oct 31, 2018

10.26434/chemrxiv.7275704.v1

Archive October 2018

Separating the Effects of Experimental Noise from Inherent System Variability in Voltammetry: The [Fe(CN)_6]^3−/4− Process

Volatilization, dissolution and equilibrium isotope effects (2H, 13C, 37Cl) of trichloromethane, trichloroethene and methanol dissolved in water

Systematic Engineering of a Protein Nanocage for High-Yield, Site-Specific Modification

Enzymatic Modification of N-Terminal Proline Residues Using Phenol Derivatives

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

Control of Metal–Organic Framework Crystallization by Metastable Intermediate Pre-equilibrium Species

Does Local Structure Bias How a Crystal Nucleus Evolves?

Isotope Depletion Mass Spectrometry (ID-MS) for Enhanced Top-Down Protein Fragmentation

Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations

A Designed Protein Binding-Pocket to Control Photochemical Isomerization

Self-Assembling Micelles Based on an Intrinsically Disordered Protein Domain

Noncollinear Relativistic DFT+U Calculations of Actinide Dioxide Surfaces

Evolutionarily Conserved Allosteric Communication in Protein Tyrosine Phosphatases

Cu Doped TiO2: Visible Light Assisted Photocatalytic Antimicrobial Activity and High Temperature Anatase Stability

A Bottom-Up Approach to Solution-Processed, Atomically Precise Graphitic Cylinders on Surfaces

Tilting a Ground State Reactivity Landscape by Vibrational Strong Coupling

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Persistent Homology for Virtual Screening

Gold Catalyzed Hydroamination of Propargylic Alcohols: Controlling Divergent Reaction Pathways to Access 1,3-Aminoalcohols, 3-Hydroxyketones or 3-Aminoketones

Isotopic Characterization (2H, 13C, 37Cl, 81Br) of the Abiotic Sinks of Methyl Bromide and Methyl Chloride in Water and Implications for Future Studies.

Performance of Microporous Carbon Electrodes for Supercapacitors: Comparing Graphene with Disordered Materials

Monitoring Early-Life Mycotoxin Exposures via LC-MS/MS Breast Milk Analysis

A Toolkit to Quantify Target Compounds in Thin Layer Chromatography Experiments

Synthesis and Breakdown of the Universal Precursors to Biological Metabolism Promoted by Ferrous Iron

A Probabilistic Molecular Fingerprint for Big Data Settings

Impurities Limit the Capacitance of Carbon Based Supercapacitors

A Boronic Acid-Based Fluorescence Hydrogel for Monosaccharide Detection

Oxygen-Oxygen Bond Cleavage and Formation in Co(II) Mediated Stoichiometric O2 Reduction via the Potential Intermediacy of a Co(IV) Oxyl Radical

Photochemical and Electrochemical Reduction of Carbon Dioxide Catalyzed by a Polyoxometalate-Organic Photosensitizer Complex

ChemRxiv: Year One and Beyond [Editorial]

Dual Ligand-Enabled Nondirected C–H Cyanation of Arenes

Lateral Adsorbate Interactions Inhibit HCOO- While Promoting CO Selectivity for CO2 Electrocatalysis on Ag

Ab Initio Thermodynamics of Iridium Surface Oxidation and Oxygen Evolution Reaction

Dynamics of Individual Molecular Shuttles Under Mechanical Force

Mild Covalent Functionalization of Transition Metal Dichalcogenides with Maleimides: A “Click” Reaction for TMDCs

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

Melt Electrowriting of Electroactive Poly(vinylidene difluoride) Fibers

Synthesis of Myrocin G, the Putative Active Form of the Myrocin Antitumor Antibiotics

H/D Isotope Effects on Redox-Switching of DNA Self-Assembled Monolayers Observed by EQCM and Cyclic Voltammetry

Emergence of Selectivity in Inherently Nonselective Gold Nanoparticles Through Preferential Breaking of Interparticle Interactions

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Cation Ordering and Oxygen Release in LiNi0.5-xMn1.5+xO4-Y (LNMO): In-Situ Neutron Diffraction and Performance in Li-Ion Full Cells

Toward Learned Chemical Perception of Force Field Typing Rules

Water-based Synthesis and Enhanced CO2 Capture Performance of Perfluorinated Cerium-Based Metal-Organic Frameworks with UiO-66 and MIL-140 Topology

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials

Microstructure determines water and salt permeation in commercial ion exchange membranes

Intermolecular Heck Coupling with Hindered Alkenes Driven by Carboxylate Directivity

An Amphiphilic-DNA Platform for the Design of Crystalline Frameworks with Programmable Structure and Functionality

An Approach to Alchemical Binding Free-Energy Calculations Using Coupled Topologies

Understanding Sequence Contributions to Peptoid–lipid Interactions: Using Peptoids as a Platform to Advance Multidisciplinary Research and Undergraduate Education in Parallel

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Porous Boron Nitride for Combined CO2 Capture and Photoreduction

Simultaneous CO2 Capture and Metal Purification from Waste Streams

Spermine-NBD as Fluorescent Probe for Studies of Polyamine Transport System in Leishmania Donovani

Detection of Adsorbates on Emissive MOF Surfaces with X-Ray Photoelectron Spectroscopy

The CryoEM Method MicroED as a Powerful Tool for Small Molecule Structure Determination

Rhodium(III) Complexes Featuring Coordinated CF3 Appendages

Competitive Ligand Exchange and Dissociation in Ru Indenyl Complexes

An Activity-based Probe Targeting Non-catalytic, Highly Conserved Amino Acid Residues Within Bromodomains

Low Energy Optical Excitations as an Indicator of Structural Changes Initiated at the Termini of Amyloid Proteins

Photoactivatable Hsp47: A Tool to Control and Regulate Collagen Secretion & Assembly

On the Geometrical Representation of Classical Statistical Mechanics

Cosmoplex: Self-consistent Simulation of Self-organizing Inhomogeneous Systems Based on Cosmo-rs

Exploring peptide capture by anti-protein antibodies for LC-MS-based biomarker determination

The Perfluorinated Trityl Cation Accessible as a Triflate Derivative

Chromium Oxide Tetrafluoride and Its Reactions with Xenon Hexafluoride; the [XeF5]+ and [Xe2F11]+ Salts of the [Cr(VI)OF5]–, [Cr(IV)F6]2–, [Cr(V)OF5]2–, and [Cr(V)2O2F8]2– Anions

Exploring the GDB-13 Chemical Space Using Deep Generative Models

From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods

Atmospheric β-Caryophyllene-Derived Ozonolysis Products at Interfaces

Lanthanoid Complexes Supported by Retro-Claisen Condensation Products of β-Triketonates

Template Effects on the Pressure-Dependent Behavior of Chabazite-Type Fluoroaluminophosphates: A Computational Approach

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Random Forest Refinement of the KECSA2 Knowledge-based Scoring Function for Protein Decoy Detection

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy

Oxidation States of Binary Oxides from Data Analytics of the Electronic Structure

Mechanical Properties and Processing Techniques of Bulk Metal-Organic Framework Glasses