Archive | ChemRxiv | Cambridge Open Engage

M. Alexander Ardagh, Omar A. Abdelrahman, Paul Dauenhauer

Principles of Dynamic Heterogeneous Catalysis: Surface Resonance and Turnover Frequency Response

Version undefined posted 01 March 2019

Posted

Mar 01, 2019

10.26434/chemrxiv.7790009.v1

Julian Rudolph, Christoph R. Jacob

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

10.26434/chemrxiv.7538720.v2

Posted

Mar 04, 2019

Qiannan Duan, Jianchao Lee, Jinhong Gao, Jiayuan Chen, Yachao Lian, Zoudi Wang, Can Wang, Zhaoyi Xu, Juan Ren, Sifan Bi

Machine Learning for Acute Toxicity Prediction Using High-Throughput Enzyme-Reaction Chip

10.26434/chemrxiv.7263596.v2

Posted

Mar 04, 2019

Fabio Riefolo, Carlo Matera, Aida Garrido-Charles, Alexandre M. J. Gomila, Luca Agnetta, Enrique Claro, Roser Masgrau, Ulrike Holzgrabe, Montserrat Batlle, Michael Decker, Eduard Guasch, Pau Gorostiza

Control of Cardiac Function in vivo with a Light-Regulated Drug

10.26434/chemrxiv.7472174.v2

Posted

Mar 04, 2019

David Wright, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

10.26434/chemrxiv.7327019.v2

Posted

Mar 04, 2019

Xihan Chen, Daniel J. Aschaffenburg, Tanja Cuk

Selecting Between Two Transition States by Which Water Oxidation Intermediates on an Oxide Surface Decay

10.26434/chemrxiv.7795664.v1

Posted

Mar 04, 2019

Ricardo Serafim, Fernando de Souza Gama, Caio dos Reis, Stanley Vasconcelos, André Santiago, Jessica Takarada, Luiz Dutra, Fulvia Di Pillo, Hatylas Azevedo, Alessandra Mascarello, Jonathan Elkins, Katlin Massirer, Opher Gileadi, Cristiano Guimarães, Rafael Counago

Development of Pyridine-Based Inhibitors for the Human Vaccinia-Related Kinases 1 and 2

10.26434/chemrxiv.7791464.v1

Posted

Mar 04, 2019

Organometallic Chemistry

Szymon Sobczak, Andrzej Katrusiak

Environment-Controlled Post-Synthetic Modifications of Iron Formate Frameworks

10.26434/chemrxiv.7791836.v1

Posted

Mar 04, 2019

Daniel Holub, Tilman Lamparter, Marcus Elstner, Natacha Gillet

Biological Relevance of Charge Transfer Branching Pathways in Photolyases

10.26434/chemrxiv.7791683.v1

Posted

Mar 04, 2019

Ran Sun, Zilong Li, Thomas C. Bishop

TMB-iBIOMES: An iBIOMES-Lite Database of Nucleosome Trajectories and Meta-Analysis

10.26434/chemrxiv.7793939.v1

Posted

Mar 04, 2019

Filip Szczypiński, Luca Gabrielli, Christopher Hunter

Emergent Supramolecular Assembly Properties of Recognition-Encoded Oligoesters

10.26434/chemrxiv.7795604.v1

Posted

Mar 04, 2019

Arumugavel Murugan, Venkata Nagarjuna Babu, Nagaraj Sabarinathan, Sharada Duddu. S

Regioselective C3-H Trifluoromethylation of 2H-Indazole Under Transition-Metal-Free Photoredox Catalysis

10.26434/chemrxiv.7796603.v1

Posted

Mar 04, 2019

Martin Peeks, Juliane Gong, Kirstie McLoughlin, Takayuki Kobatake, Renee Haver, Laura Herz, Harry L. Anderson

Aromaticity and Antiaromaticity in the Excited States of Porphyrin Nanorings

10.26434/chemrxiv.7797533.v1

Posted

Mar 04, 2019

Chemical Education

John de la Parra, Julian Stanley, Suraya Foster, Caroline Webb, Vasiliki Lykourinou

Crafting A More Environmentally Benign Extraction and Analysis of Pharmaceutical Precursors from a Medicinal Plant: A Student-Led Innovation

10.26434/chemrxiv.7791716.v1

Posted

Mar 04, 2019

Guilherme Duarte Ramos Matos, Gaetano Calabró, David Mobley

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

10.26434/chemrxiv.7199786.v3

Posted

Mar 05, 2019

Adam Beachey, Harley Worthy, William David Jamieson, Suzanne Thomas, Benjamin Bowen, J. Emyr Macdonald, Martin Elliott, Oliver K. Castell, Dafydd Jones

Site-Specific Protein Covalent Attachment to Nanotubes and Its Electronic Impact on Single Molecule Function

10.26434/chemrxiv.7798973.v1

Posted

Mar 05, 2019

Jiaqing Wang, Deani L. Cooper, Wenjun Zhan, Difei Wu, Hongjian He, Shenghuan Sun, Susan T. Lovett, Bing Xu

Rapid Intrabacterial Hydrolysis for Activating Antibiotics against Gram-negative Bacteria

10.26434/chemrxiv.7800824.v1

Posted

Mar 05, 2019

Oscar Ventura, Martina Kieninger, Zoi Salta, Agnie M. Kosmas, Vincenzo Barone

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

10.26434/chemrxiv.6199304.v2

Posted

Mar 05, 2019

Simil Thomas, Hong Li, Raghunath R. Dasari, Austin Evans, William Dichtel, Seth R. Marder, Veaceslav Coropceanu, Jean-Luc Bredas

Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

Version undefined posted 06 March 2019

Posted

Mar 06, 2019

10.26434/chemrxiv.7766786.v2

Earth, Space, and Environmental Chemistry

Michael Stukel, Thomas Kelly

The Carbon:²³⁴Thorium ratios of sinking particles in the California Current Ecosystem 2: Examination of a thorium sorption, desorption, and particle transport model

Version undefined posted 06 March 2019

Posted

Mar 06, 2019

10.26434/chemrxiv.7803698.v1

Carmen Guguta, Jan M.M. Smits, Rene de Gelder

FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

10.26434/chemrxiv.7808351.v1

Posted

Mar 07, 2019

Hai-Bin Yang, Abigail Feceu, David Martin

Catalyst-Controlled C–H Functionalization of Adamantanes using Selective H-Atom Transfer

10.26434/chemrxiv.7409651.v2

Posted

Mar 07, 2019

Interplay of Catalyst Structure and Temperature for NMR Signal Amplification by Reversible Exchange

Fan Shi

10.26434/chemrxiv.7812680.v1

Posted

Mar 07, 2019

Viktor Viktor Ivasyshyn, Hans Smit, Ryan Chiechi

Synthesis of a Hominal Bis(difluoromethyl) Fragments

10.26434/chemrxiv.7813460.v1

Posted

Mar 07, 2019

Xiaohui Wang, Qiaole He, Zhaoxi Sun

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Version undefined posted 08 March 2019

Posted

Mar 08, 2019

10.26434/chemrxiv.7329176.v2

Yasunori Matsui, Shuhei Kawaoka, Hiroki Nagashima, Tatsuo Nakagawa, Naoki Okamura, Takuya Ogaki, Eisuke Ohta, Seiji Akimoto, Shigeyuki Yagi, Yasuhiro Kobori, Hiroshi Ikeda

Long-lived Triplet Excitons Formed by Exergonic Intramolecular Singlet Fission of an Adamantane-linked Tetracene Dyad

Version undefined posted 08 March 2019

Posted

Mar 08, 2019

10.26434/chemrxiv.7808435.v1

Michelle Gill, Andrew Hsu, Arthur G. Palmer, III

Detection of Chemical Exchange in Methyl Groups of Macromolecules

10.26434/chemrxiv.7762067.v3

Posted

Mar 11, 2019

Simon Bennie, Kara Ranaghan, Helen Deeks, Heather Goldsmith, Mike O'Connor, Adrian Mulholland, David Glowacki

Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality

10.26434/chemrxiv.7819982.v1

Posted

Mar 11, 2019

Chris Waudby, Tom Frenkiel, John Christodoulou

Cross-Peaks in Simple 2D NMR Experiments from Chemical Exchange of Transverse Magnetization

10.26434/chemrxiv.7823828.v1

Posted

Mar 11, 2019

Ara Kim, Clément Sanchez, Bernard Haye, Cédric Boissière, Capucine Sassoye, Damien Debecker

Aerosol-Assisted Sol-Gel Synthesis of Mesoporous TiO2 Materials, and Their Use as Support for Ru-Based Methanation Catalysts

10.26434/chemrxiv.7824053.v1

Posted

Mar 11, 2019

Iain Oswald, Eve M. Mozur, Ian P. Moseley, Hyochul Ahn, James R. Neilson

Hybrid Charge-Transfer Semiconductors: (C7H7)SbI4, (C7H7)BiI4, and Their Halide Congeners

10.26434/chemrxiv.7824089.v1

Posted

Mar 11, 2019

Samuel Booth, Bren Mark B. Felisilda, Eva Alvarez de Eulate, Ove J. R. Gustafsson, Mahreen Arooj, Ricardo L. Mancera, Robert A. W. Dryfe, Mark J. Hackett, Damien W. M. Arrigan

Secondary Structural Changes in Proteins as a Result of Electroadsorption at Aqueous-Organogel Interfaces

10.26434/chemrxiv.7466789.v2

Posted

Mar 12, 2019

Liam Wilbraham, Seb Sprick, Kim Jelfs, Martijn Zwijnenburg

Mapping Binary Copolymer Property Space with Neural Networks

10.26434/chemrxiv.7446014.v2

Posted

Mar 12, 2019

Christopher Ashwood, Brian Pratt, Brendan MacLean, Rebekah L. Gundry, Nicolle H. Packer

Standardization of PGC-LC-MS-based glycomics for sample specific glycotyping

10.26434/chemrxiv.7056767.v2

Posted

Mar 12, 2019

Shiwei Wang, Anton Chavez, Simil Thomas, Hong Li, Nathan C. Flanders, Chao Sun, Michael J. Strauss, Lin Chen, Albert J. Markvoort, Jean-Luc Bredas, William Dichtel

Pathway Complexity in the Stacking of Imine-linked Macrocycles Related to Two-Dimensional Covalent Organic Frameworks

10.26434/chemrxiv.7824707.v2

Posted

Mar 12, 2019

Juergen Koefinger, Lukas S. Stelzl, Klaus Reuter, Cesar Allande, Katrin Reichel, Gerhard Hummer

Efficient Ensemble Refinement by Reweighting

10.26434/chemrxiv.7461413.v2

Posted

Mar 12, 2019

Organometallic Chemistry

Sydnee Green, Hayden Montgomery, Tyler R. Benton, Neil Chan, Hosea Nelson

Regulating Transition Metal Catalysis Through Interference by Short RNAs

10.26434/chemrxiv.7824755.v1

Posted

Mar 12, 2019

Arjun Valiya Parambathu, Le Wang, Dilip Asthagiri, Walter Chapman

Apolar Behavior of Hydrated Calcite (10{-1}4) Surface Assists in Naphthenic Acid Adsorption

10.26434/chemrxiv.7830029.v1

Posted

Mar 12, 2019

Ole Hüter, Niklas Helle, Friedrich Temps

Ultrafast Relaxation Dynamics of the S1 (nπ*) State and the 3p and 3d Rydberg States in Cyclohexanone by Femtosecond Photoelectron Imaging

10.26434/chemrxiv.7832177.v1

Posted

Mar 13, 2019

Sjors Bakels, Sebastiaan Porskamp, Anouk Rijs

Formation of Neutral Peptide Aggregates Studied by Mass Selective IR Action Spectroscopy

10.26434/chemrxiv.7833500.v1

Posted

Mar 13, 2019

Loukas Kollias, David C. Cantu, Marcus A. Tubbs, Roger Rousseau, Vassiliki-Alexandra Glezakou, Matteo Salvalaglio

Molecular Level Understanding of the Free Energy Landscape in Early Stages of MOF Nucleation

10.26434/chemrxiv.7223774.v2

Posted

Mar 13, 2019

Sebastien Alazet, Michael West, Purvish Patel, Sophie Rousseaux

Synthesis of Nitrile-Bearing Quaternary Centers via an Equilibrium-Driven Transnitrilation and Anion-Relay Strategy

10.26434/chemrxiv.7834940.v1

Posted

Mar 13, 2019

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, Paul Iacomi, Felicitas Kolbe, Sebastian Ehrling, Erik Troschke, Jürgen Getzschmann, Daniel D. Többens, Alexandra Franz, Dirk Wallacher, Pascal G. Yot, Guillaume Maurin, Eike Brunner, Philip L. Llewellyn, François-Xavier Coudert, Stefan Kaskel

Towards General Network Architecture Design Criteria for Negative Gas Adsorption Transitions in Ultraporous Frameworks

10.26434/chemrxiv.7796543.v1

Posted

Mar 13, 2019

Timothy Schmidt, Elham Gholizadeh, Shyamal Prasad, Zhi Li Teh, Thilini Ishwara, Sarah Norman, Anthony J Petty, John E. Anthony, Shujuan Huang

Oxygen-Enhanced Upconversion of near Infrared Light from Below the Silicon Band Gap

10.26434/chemrxiv.7834838.v1

Posted

Mar 13, 2019

Gerard Riesco, Aleix Casademont, Lluís Blancafort

Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption

10.26434/chemrxiv.7834907.v1

Posted

Mar 13, 2019

Comment on “Probing the Origins of Photodegradation in Organic- Inorganic Metal Halide Perovskites with Time-Resolved Mass Spectrometry”, Sustainable Energy & Fuels, 2018.

Emilio Jose Juarez-Perez

10.26434/chemrxiv.7295585.v2

Posted

Mar 14, 2019

Di Liu, Cody Geary, Gang Chen, Yaming Shao, Mo Li, Chengde Mao, Ebbe S. Andersen, Joseph A. Piccirilli, Paul W. K. Rothemund, Yossi Weizmann

Branched Kissing Loops for the Construction of Diverse RNA Homooligomeric Nanostructures

10.26434/chemrxiv.7837610.v1

Posted

Mar 14, 2019

Franz Geiger, Paul E. Ohno, HanByul Chang, Austin P. Spencer, Mavis D. Boamah, Liu, Yangdongliu, Wang, Hong-fei

Beyond the Gouy-Chapman Model with Heterodyne-Detected Second Harmonic Generation

10.26434/chemrxiv.7841177.v1

Posted

Mar 14, 2019

Austin Evans, Matthew R. Ryder, Nathan C. Flanders, Edon Vitaku, Lin Chen, William Dichtel

Buckling of Two-Dimensional Covalent Organic Frameworks Under Thermal Stress

10.26434/chemrxiv.7831727.v1

Posted

Mar 14, 2019

Zhijun Guo, Nan Jiang, Jessical moore, Colin McCoy, Monika Ziminska, Cormac Rafferty, Andrew Hamilton, Yubao Li, Li Zhang, Songsong Zhu, Gianluca Sarri, dan Sun

Tissue Scaffolds with Nanoscale Hybrid Coating Shining New Lights on Multi-Modal Bone Targeted Therapeutics

10.26434/chemrxiv.7836584.v1

Posted

Mar 14, 2019

Energy

Farabi Bozheyev, Fanxing Xi, Paul Plate, Thomas Dittrich, Sebastian Fiechter, Klaus Ellmer

Efficient Charge Transfer at a Homogeneously Distributed (NH4)2Mo3S13 / WSe2 Heterojunction for Solar Hydrogen Evolution

10.26434/chemrxiv.7440227.v2

Posted

Mar 15, 2019

Qinheng Zheng, Jordan L. Woehl, Seiya Kitamura, Diogo Santos-Martins, Christopher J. Smedley, Gencheng Li, Stefano Forli, John E. Moses, Dennis W. Wolan, K. Barry Sharpless

“Sleeping Beauty” Phenomenon: SuFEx-Enabled Discovery of Selective Covalent Inhibitors of Human Neutrophil Elastase

10.26434/chemrxiv.7842020.v1

Posted

Mar 15, 2019

Malwina Stepniewska, Kacper Januchta, Chao Zhou, Ang Qiao, Morten M. Smedskjaer, Yuanzheng Yue

Anomalous Cracking in a Metal-Organic Framework Glass

10.26434/chemrxiv.7844720.v1

Posted

Mar 15, 2019

Leslie Glasser, William Smith

Chemical Reaction Stoichiometry: A Key Link between Thermodynamics and Kinetics, and an Excel Implementation

10.26434/chemrxiv.7848179.v1

Posted

Mar 15, 2019

Samantha Green, Tucker R. Huffman, Ruairí McCourt, Vincent van der Puyl, Ryan Shenvi

Hydroalkylation of Olefins to form Quaternary Carbons

10.26434/chemrxiv.7848446.v1

Posted

Mar 15, 2019

Seth Herzon, Alan R. Healy, kevin wernke, Chung Sub Kim, Nicholas Lees, Jason M. Crawford

Synthesis and Reactivity of Precolibactin 886

10.26434/chemrxiv.7849151.v1

Posted

Mar 15, 2019

Josh D. B. Koenig, Janina Willkomm, Roland Roesler, Warren Piers, Gregory C. Welch

Electrocatalytic CO2 reduction at low overpotentials using iron(III) tetra(meso-thienyl)porphyrins

10.26434/chemrxiv.7539839.v2

Posted

Mar 15, 2019

Tradeoffs and Compatibilities of Chemical Properties in CpHqFrOs System

Yasuharu Okamoto

10.26434/chemrxiv.7841555.v1

Posted

Mar 18, 2019

Mikael Widersten, Derar Al-Smadi, Thilak Reddy Enugala, Vadim Kessler, Anil Ranu Mhashal, Shina Caroline Lynn Kamerlin, Jan Kihlberg, Thomas Norberg

Chemical and Biochemical Approaches for the Synthesis of Substituted Dihydroxybutanones and Di-, and Tri-Hydroxypentanones

10.26434/chemrxiv.7851455.v1

Posted

Mar 18, 2019

Naomi Dalchand, Merve Dogangun, Paul E. Ohno, Emily Ma, Alex Martinson, Franz Geiger

Perturbation of Hydrogen Bonding Networks over Supported Lipid Bilayers by Poly (Allylamine Hydrochloride)

10.26434/chemrxiv.7851503.v1

Posted

Mar 18, 2019

Anders Jensen, Marc Hamilton Garner, Gemma C. Solomon

When Current Does Not Follow Bonds: Current Density in Saturated Molecules

10.26434/chemrxiv.7851587.v1

Posted

Mar 18, 2019

Kyle Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

10.26434/chemrxiv.7841270.v3

Posted

Mar 18, 2019

Jack D. Evans, Simon Krause, Stefan Kaskel, Martin B. Sweatman, Lev Sarkisov

Exploring the Thermodynamic Criteria for Responsive Adsorption Processes

10.26434/chemrxiv.7527680.v2

Posted

Mar 18, 2019

Seth Herzon, Kevin M. Hoang, Nicholas Lees

Programmable Synthesis of 2-Deoxyglycosides

10.26434/chemrxiv.7853528.v1

Posted

Mar 18, 2019

Sarah I. Allec, Yijing Sun, Jianan Sun, Chia-En A. Chang, Bryan Wong

Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

10.26434/chemrxiv.7853456.v1

Posted

Mar 18, 2019

Michael Aziz, David G. Kwabi

pH Swing Cycle for CO2 Capture Electrochemically Driven through Proton-Coupled Electron Transfer

10.26434/chemrxiv.7853414.v1

Posted

Mar 18, 2019

Ludivine van den Biggelaar, Patrice Soumillion, Damien Debecker

Continuous Flow Mode Biocatalytic Transamination Using Macrocellular Silica Monoliths: Optimizing Support Functionalisation and Enzyme Grafting

10.26434/chemrxiv.7853552.v1

Posted

Mar 18, 2019

Piotr de Silva, Changhae Andrew Kim, Tianyu Zhu, Troy Van Voorhis

Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model

10.26434/chemrxiv.7854968.v1

Posted

Mar 18, 2019

Paweł Pakulski, Dawid Pinkowicz

Preparation and Crystal Structure of 1,2-Bis(2,5-Dimethylthiophen-3-Yl)ethane-1,2-Dione

10.26434/chemrxiv.7854974.v1

Posted

Mar 18, 2019

Jose J Plata, Javier Amaya Suárez, Santiago Cuesta-López, Antonio Marquez, Javier Fdez. Sanz

Photo-Sensitizing Thin-Film Ferroelectric Oxides Using Materials Databases and High-Throughput Calculations

10.26434/chemrxiv.7857023.v1

Posted

Mar 18, 2019

Matthew M. Brister, Carlos Crespo-Hernández

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

10.26434/chemrxiv.7860023.v1

Posted

Mar 19, 2019

Bundling in Molecular Dynamics Simulations to Improve Generalization Performance in High-Dimensional Neural Network Potentials

Yasuharu Okamoto

10.26434/chemrxiv.7860032.v1

Posted

Mar 19, 2019

Hester Beard, Rachel George, Andrew Wilson, Robin Bon

Photocatalytic Proximity Labelling of MCL-1 by a BH3 Ligand

10.26434/chemrxiv.7862006.v1

Posted

Mar 19, 2019

Rémi blieck, Marc Taillefer, Florian Monnier

Copper-Catalyzed Hydrocarboxylation of Allenes

10.26434/chemrxiv.7862456.v1

Posted

Mar 19, 2019

Frédéric Gendron, Barry Moore II, Olivier Cador, Fabrice Pointillart, Jochen Autschbach, Boris Le Guennic

Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

10.26434/chemrxiv.7862480.v1

Posted

Mar 19, 2019

Rachel H. Gilmore, Yun Liu, Wenbi Shcherbakov-Wu, Nabeel Dahod, Elizabeth Lee, Mark Weidman, Huashan Li, Joel Jean, Vladimir Bulovic, Adam Willard, Jeffrey C. Grossman, William Tisdale

Epitaxial Dimers and Auger-Assisted De-Trapping in PbS Quantum Dot Solids

Version undefined posted 20 March 2019

Posted

Mar 20, 2019

10.26434/chemrxiv.7863176.v1

Martin Hangaard Hansen, Jens K. Nørskov, Thomas Bligaard

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

Version undefined posted 20 March 2019

Posted

Mar 20, 2019

10.26434/chemrxiv.7438889.v2

Hugh G. A. Burton, Alex Thom, Pierre-Francois Loos

PT-Symmetry in Hartree–Fock Theory

Version undefined posted 20 March 2019

Posted

Mar 20, 2019

10.26434/chemrxiv.7868351.v1

Pralok K. Samanta, Md Mehboob Alam, Ramprasad Misra, Swapan K. Pati

Tuning of Hyperpolarizability, One- and Two-Photon Absorption of D-A and D-A-A Type Intramolecular Charge Transfer Based Sensors

10.26434/chemrxiv.7869062.v1

Posted

Mar 21, 2019

Jacob Nite, Carlos A. Jimenez-Hoyos

Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree-Fock Approach

10.26434/chemrxiv.7871504.v1

Posted

Mar 21, 2019

Yu Liu, Phil Kilby, Terry J. Frankcombe, Timothy Schmidt

Electronic Transitions of Molecules: Vibrating Lewis Structures

10.26434/chemrxiv.7871921.v1

Posted

Mar 21, 2019

Timothy Newhouse, Joshua E. Zweig, Tongil Ko, Junrou Huang

Effects of π-Extension on Pyrrole Hemithioindigo Photoswitches

10.26434/chemrxiv.7868927.v2

Posted

Mar 21, 2019

Arnulf Rosspeintner, Florian Glöcklhofer, Pakorn Pasitsuparoad, Simon Eder, Johannes Fröhlich, Gonzalo Angulo, Eric Vauthey, Felix Plasser

Effect of Symmetric and Asymmetric Substitution on the Optoelectronic Properties of 9,10-Dicyanoanthracene

10.26434/chemrxiv.7873298.v1

Posted

Mar 21, 2019

Determination of Base Flipping Free Energy Landscapes from Nonequilibrium Stratification

Xiaohui Wang, Zhaoxi Sun

10.26434/chemrxiv.7376081.v2

Posted

Mar 21, 2019

Nanoscience

Jillian Buriak, Chengcheng Rao, Erik Luber, Brian Olsen

Plasmonic Stamps Fabricated by Gold Dewetting on PDMS for Catalyzing Hydrosilylation on Silicon Surfaces

10.26434/chemrxiv.7878185.v1

Posted

Mar 22, 2019

Evan Gardner, Caitlyn Cobb, Jeffery A. Bertke, Timothy H. Warren

Tris(pyrazolyl)borate Copper Hydroxide Complexes Featuring Tunable Intramolecular H-bonding

10.26434/chemrxiv.7878065.v1

Posted

Mar 22, 2019

Earth, Space, and Environmental Chemistry

Ian T. Cousins, Carla A. Ng, Zhanyun Wang, Martin Scheringer

Why is High Persistence Alone a Major Cause of Concern?

10.26434/chemrxiv.7299992.v2

Posted

Mar 22, 2019

RAN DU, YUE HU, René Hübner, Jan-Ole Joswig, Xuelin Fan, Kristian Schneider, Alexander Eychmüller

Specific-Ion Effects Directed Noble Metal Aerogels: Versatile Manipulation for Electrocatalysis and Beyond

10.26434/chemrxiv.7823702.v2

Posted

Mar 22, 2019

Bikash Baishya, Atish Chandra

A Triple Layer of Immiscible Solvents for NMR Sample Preparation: Enhanced Sensitivity and Reduced Deuterated Solvent for Observation of Heteronuclei

10.26434/chemrxiv.7879343.v1

Posted

Mar 22, 2019

Matteo Planchestainer, Eimear Hegarty, Christian Heckmann, Louise Gourlay, Francesca Paradisi

Straightforward Background Depletion Unlocks Transaminase Evolution Through Solid-Phase Screening

10.26434/chemrxiv.7874453.v1

Posted

Mar 25, 2019

Hiroshi C. Watanabe, Qiang Cui

Quantitative Analysis of Quantum Mechanics/Molecular Mechanics Boundary Artifacts and the correction in Adaptive QM/MM Methods

10.26434/chemrxiv.7744103.v2

Posted

Mar 25, 2019

Chemical Engineering and Industrial Chemistry

Tuo Jiang, Samuele Bordi, Angus E. McMillan, Kuang-Yen Chen, Fumito Saito, Paula Nichols, Benedikt Wanner, Jeffrey Bode

An Integrated Console for Capsule-Based, Fully Automated Organic Synthesis

10.26434/chemrxiv.7882799.v1

Posted

Mar 25, 2019

Prem N. Basa, Chelsea A Barr, Kady M Oakley, Xiaomeng Liang, Shawn Burdette

Zinc Photocages with Improved Photophysical Properties and Cell Permeability Imparted by Ternary Complex Formation

10.26434/chemrxiv.7880447.v1

Posted

Mar 25, 2019

Yu Zheng, Sergei Bachilo, R. Bruce Weisman

Controlled Patterning of Carbon Nanotube Energy Levels by Covalent DNA Functionalization

10.26434/chemrxiv.7881221.v1

Posted

Mar 25, 2019

Daniel Sun, Soumya Poddar, Roy D. Pan, Juno Van Valkenburgh, Ethan Rosser, Evan Abt, Vincent Lok, Joseph Capri, Selena Hernandez, Janet Song, Joanna Li, Laurent Vergnes, Anthony Cabebe, Wesley Armstrong, Sheba Plamthottam, Dalton Steele, Corey Osto, Andreea Stuparu, Thuc Le, Karen Reue, Robert Damoiseaux, Johanes Czernin, Michael Jung, Caius Radu

Evaluation of Potent Isoquinoline-Based Thiosemicarbazone Antiproliferatives Against Solid Tumor Models

10.26434/chemrxiv.7877987.v1

Posted

Mar 25, 2019

A General Fitting Function to Estimate Apparent Reaction Orders of Kinetic Profiles

Robert Pollice

10.26434/chemrxiv.7885760.v1

Posted

Mar 25, 2019

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

10.26434/chemrxiv.7886165.v1

Posted

Mar 25, 2019

Marta Dueñas-Diez, Juan Perez-Mercader

How Chemistry Computes: Language Recognition by Non-Biochemical Chemical Automata

10.26434/chemrxiv.7880996.v1

Posted

Mar 25, 2019

Wilma Groenewald, Monica Bulacu, Anna Croft, Siewert-Jan Marrink

Molecular Dynamics of Mycolic Acid Monolayers

10.26434/chemrxiv.7881215.v1

Posted

Mar 27, 2019

Iain A. Stepek, Trung Cao, Anika Koetemann, Satomi Shimura, Bernd Wollscheid, Jeffrey Bode

Antibiotic Discovery with Synthetic Fermentation: Library Assembly, Phenotypic Screening, and Mechanism of Action of Beta-Peptides Targeting Penicillin-Binding Proteins

10.26434/chemrxiv.7881257.v1

Posted

Mar 27, 2019

Giorgia Confalonieri, Simona Quartieri, Giovanna Vezzalini, gloria tabacchi, Ettore Fois, T. Jean Daou, Rossella Arletti

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

10.26434/chemrxiv.7887305.v1

Posted

Mar 27, 2019

Bo Hu, maowei hu, Lance Seefeldt, Tianbiao Liu

Electrochemical Nitrogen Reduction to Ammonia by Mo2N: Catalysis or Decomposition?

10.26434/chemrxiv.7886123.v2

Posted

Mar 27, 2019

Guillaume Pisella, Alec Gagnebin, Jerome Waser

Copper-Catalyzed Insertion of Diazo Compounds into Vinyl Hypervalent Iodine Reagents to Generate Allylic Esters

10.26434/chemrxiv.7892513.v1

Posted

Mar 27, 2019

Adam Willard, Elizabeth Lee

Solving the Trivial Crossing Problem While Preserving the Nodal Symmetry of the Wavefunction

10.26434/chemrxiv.7895582.v1

Posted

Mar 27, 2019

Xinxin Yang, Tianao Yuan, Rui Ma, Kieran Chacko, Melissa Smith, Gintaras Deikus, Robert Sebra, Andrew Kasarskis, Harm van Bakel, Scott G. Franzblau, Nicole Sampson

The Mce3R stress-resistance pathway is vulnerable to small-molecule targeting that improves tuberculosis drug activities

10.26434/chemrxiv.5901226.v3

Posted

Mar 28, 2019

Gen Hayase, Shin-ichiro M. Nomura

Macroporous Silicone Sheets Integrated with Meshes for Various Applications

10.26434/chemrxiv.7904933.v1

Posted

Mar 28, 2019

Alexander Gzyl, Anton Oliynyk, Lawrence Adutwum, Arthur Mar

Solving the Colouring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validation

10.26434/chemrxiv.7905017.v1

Posted

Mar 28, 2019

Polymer Science

Hao Wu, Jeffrey Ting, Thomas Weiss, Matthew Tirrell

Interparticle Interactions in Dilute Solutions of Polyelectrolyte Complex Micelles

10.26434/chemrxiv.7905275.v1

Posted

Mar 28, 2019

Nanoscience

Oscar A. Douglas-Gallardo, Matias Berdakin, Thomas Frauenheim, Cristián G Sánchez

Plasmon-Induced Hot-Carrier Generation differences in Gold and Silver Nanoclusters

10.26434/chemrxiv.7905344.v1

Posted

Mar 28, 2019

Chun-Lin DENG, Jeremy P. Bard, Lev N. Zakharov, Darren W. Johnson, Michael M. Haley

Naphtho[2,1-e]-1,2-azaphosphorine-2-oxide Derivatives: Synthesis, Optoelectronic Properties, and Self-Dimerization Phenomena

10.26434/chemrxiv.7906844.v1

Posted

Mar 28, 2019

Organometallic Chemistry

Richard Y Kong, Mark Crimmin

Reversible Insertion of CO into an Aluminium–Carbon Bond

Version undefined posted 29 March 2019

Posted

Mar 29, 2019

10.26434/chemrxiv.7914212.v1