Archive | ChemRxiv | Cambridge Open Engage

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

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

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7538720.v2

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7263596.v2

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7472174.v2

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7327019.v2

Xihan Chen, Daniel J. Aschaffenburg, Tanja Cuk

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7795664.v1

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7791464.v1

Organometallic Chemistry

Szymon Sobczak, Andrzej Katrusiak

Environment-Controlled Post-Synthetic Modifications of Iron Formate Frameworks

Posted

Mar 04, 2019

10.26434/chemrxiv.7791836.v1

Daniel Holub, Tilman Lamparter, Marcus Elstner, Natacha Gillet

Biological Relevance of Charge Transfer Branching Pathways in Photolyases

Posted

Mar 04, 2019

10.26434/chemrxiv.7791683.v1

Ran Sun, Zilong Li, Thomas C. Bishop

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7793939.v1

Filip Szczypiński, Luca Gabrielli, Christopher Hunter

Emergent Supramolecular Assembly Properties of Recognition-Encoded Oligoesters

Posted

Mar 04, 2019

10.26434/chemrxiv.7795604.v1

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

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7796603.v1

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7797533.v1

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

Posted

Mar 04, 2019

10.26434/chemrxiv.7791716.v1

Guilherme Duarte Ramos Matos, Gaetano Calabró, David Mobley

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

Posted

Mar 05, 2019

10.26434/chemrxiv.7199786.v3

Eisho Toyama, Katsuya Maruyama, Tomoya Sugai, Mio Kondo, Shigeyuki Masaoka, Tsuyoshi Saitoh, Kounosuke Oisaki, Motomu Kanai

Electrochemical Tryptophan-Selective Bioconjugation

Posted

Mar 05, 2019

10.26434/chemrxiv.7795484.v1

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

Posted

Mar 05, 2019

10.26434/chemrxiv.7798973.v1

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

Posted

Mar 05, 2019

10.26434/chemrxiv.7800824.v1

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

Posted

Mar 05, 2019

10.26434/chemrxiv.6199304.v2

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

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

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

Posted

Mar 07, 2019

10.26434/chemrxiv.7808351.v1

Hai-Bin Yang, Abigail Feceu, David Martin

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

Posted

Mar 07, 2019

10.26434/chemrxiv.7409651.v2

10.26434/chemrxiv.7812680.v1

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

Fan Shi

Posted

Mar 07, 2019

Viktor Viktor Ivasyshyn, Hans Smit, Ryan Chiechi

Synthesis of a Hominal Bis(difluoromethyl) Fragments

Posted

Mar 07, 2019

10.26434/chemrxiv.7813460.v1

Xiaohui Wang, Qiaole He, Zhaoxi Sun

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

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

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

Posted

Mar 11, 2019

10.26434/chemrxiv.7762067.v3

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

Posted

Mar 11, 2019

10.26434/chemrxiv.7819982.v1

Chris Waudby, Tom Frenkiel, John Christodoulou

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

Posted

Mar 11, 2019

10.26434/chemrxiv.7823828.v1

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

Posted

Mar 11, 2019

10.26434/chemrxiv.7824053.v1

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

Posted

Mar 11, 2019

10.26434/chemrxiv.7824089.v1

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

Posted

Mar 12, 2019

10.26434/chemrxiv.7466789.v2

Liam Wilbraham, Seb Sprick, Kim Jelfs, Martijn Zwijnenburg

Mapping Binary Copolymer Property Space with Neural Networks

Posted

Mar 12, 2019

10.26434/chemrxiv.7446014.v2

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

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

Posted

Mar 12, 2019

10.26434/chemrxiv.7056767.v2

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

Posted

Mar 12, 2019

10.26434/chemrxiv.7824707.v2

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

Efficient Ensemble Refinement by Reweighting

Posted

Mar 12, 2019

10.26434/chemrxiv.7461413.v2

Organometallic Chemistry

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

Regulating Transition Metal Catalysis Through Interference by Short RNAs

Posted

Mar 12, 2019

10.26434/chemrxiv.7824755.v1

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

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

Posted

Mar 12, 2019

10.26434/chemrxiv.7830029.v1

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

Posted

Mar 13, 2019

10.26434/chemrxiv.7832177.v1

Sjors Bakels, Sebastiaan Porskamp, Anouk Rijs

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

Posted

Mar 13, 2019

10.26434/chemrxiv.7833500.v1

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

Posted

Mar 13, 2019

10.26434/chemrxiv.7223774.v2

Sebastien Alazet, Michael West, Purvish Patel, Sophie Rousseaux

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

Posted

Mar 13, 2019

10.26434/chemrxiv.7834940.v1

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

Posted

Mar 13, 2019

10.26434/chemrxiv.7796543.v1

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

Posted

Mar 13, 2019

10.26434/chemrxiv.7834838.v1

Gerard Riesco, Aleix Casademont, Lluís Blancafort

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

Posted

Mar 13, 2019

10.26434/chemrxiv.7834907.v1

10.26434/chemrxiv.7295585.v2

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

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

Posted

Mar 14, 2019

10.26434/chemrxiv.7837610.v1

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

Posted

Mar 14, 2019

10.26434/chemrxiv.7841177.v1

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

Buckling of Two-Dimensional Covalent Organic Frameworks Under Thermal Stress

Posted

Mar 14, 2019

10.26434/chemrxiv.7831727.v1

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

Posted

Mar 14, 2019

10.26434/chemrxiv.7836584.v1

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

Posted

Mar 15, 2019

10.26434/chemrxiv.7440227.v2

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

Posted

Mar 15, 2019

10.26434/chemrxiv.7842020.v1

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

Anomalous Cracking in a Metal-Organic Framework Glass

Posted

Mar 15, 2019

10.26434/chemrxiv.7844720.v1

Leslie Glasser, William Smith

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

Posted

Mar 15, 2019

10.26434/chemrxiv.7848179.v1

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

Hydroalkylation of Olefins to form Quaternary Carbons

Posted

Mar 15, 2019

10.26434/chemrxiv.7848446.v1

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

Synthesis and Reactivity of Precolibactin 886

Posted

Mar 15, 2019

10.26434/chemrxiv.7849151.v1

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

Posted

Mar 15, 2019

10.26434/chemrxiv.7539839.v2

10.26434/chemrxiv.7841555.v1

Tradeoffs and Compatibilities of Chemical Properties in CpHqFrOs System

Yasuharu Okamoto

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7851455.v1

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)

Posted

Mar 18, 2019

10.26434/chemrxiv.7851503.v1

Anders Jensen, Marc Hamilton Garner, Gemma C. Solomon

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7851587.v1

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7841270.v3

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

Exploring the Thermodynamic Criteria for Responsive Adsorption Processes

Posted

Mar 18, 2019

10.26434/chemrxiv.7527680.v2

Seth Herzon, Kevin M. Hoang, Nicholas Lees

Programmable Synthesis of 2-Deoxyglycosides

Posted

Mar 18, 2019

10.26434/chemrxiv.7853528.v1

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7853456.v1

Michael Aziz, David G. Kwabi

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7853414.v1

Ludivine van den Biggelaar, Patrice Soumillion, Damien Debecker

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7853552.v1

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7854968.v1

Paweł Pakulski, Dawid Pinkowicz

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7854974.v1

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

Posted

Mar 18, 2019

10.26434/chemrxiv.7857023.v1

Matthew M. Brister, Carlos Crespo-Hernández

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

Posted

Mar 19, 2019

10.26434/chemrxiv.7860023.v1

10.26434/chemrxiv.7860032.v1

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

Yasuharu Okamoto

Posted

Mar 19, 2019

Hester Beard, Rachel George, Andrew Wilson, Robin Bon

Photocatalytic Proximity Labelling of MCL-1 by a BH3 Ligand

Posted

Mar 19, 2019

10.26434/chemrxiv.7862006.v1

Rémi blieck, Marc Taillefer, Florian Monnier

Copper-Catalyzed Hydrocarboxylation of Allenes

Posted

Mar 19, 2019

10.26434/chemrxiv.7862456.v1

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

Posted

Mar 19, 2019

10.26434/chemrxiv.7862480.v1

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

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

Posted

Mar 20, 2019

10.26434/chemrxiv.7438889.v2

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

PT-Symmetry in Hartree–Fock Theory

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

Posted

Mar 21, 2019

10.26434/chemrxiv.7869062.v1

Jacob Nite, Carlos A. Jimenez-Hoyos

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

Posted

Mar 21, 2019

10.26434/chemrxiv.7871504.v1

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

Electronic Transitions of Molecules: Vibrating Lewis Structures

Posted

Mar 21, 2019

10.26434/chemrxiv.7871921.v1

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

Effects of π-Extension on Pyrrole Hemithioindigo Photoswitches

Posted

Mar 21, 2019

10.26434/chemrxiv.7868927.v2

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

Posted

Mar 21, 2019

10.26434/chemrxiv.7873298.v1

10.26434/chemrxiv.7376081.v2

Determination of Base Flipping Free Energy Landscapes from Nonequilibrium Stratification

Xiaohui Wang, Zhaoxi Sun

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

Posted

Mar 22, 2019

10.26434/chemrxiv.7878185.v1

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

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

Posted

Mar 22, 2019

10.26434/chemrxiv.7878065.v1

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?

Posted

Mar 22, 2019

10.26434/chemrxiv.7299992.v2

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

Posted

Mar 22, 2019

10.26434/chemrxiv.7823702.v2

Bikash Baishya, Atish Chandra

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

Posted

Mar 22, 2019

10.26434/chemrxiv.7879343.v1

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

Straightforward Background Depletion Unlocks Transaminase Evolution Through Solid-Phase Screening

Posted

Mar 25, 2019

10.26434/chemrxiv.7874453.v1

Hiroshi C. Watanabe, Qiang Cui

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

Posted

Mar 25, 2019

10.26434/chemrxiv.7744103.v2

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

Posted

Mar 25, 2019

10.26434/chemrxiv.7882799.v1

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

Posted

Mar 25, 2019

10.26434/chemrxiv.7880447.v1

Yu Zheng, Sergei Bachilo, R. Bruce Weisman

Controlled Patterning of Carbon Nanotube Energy Levels by Covalent DNA Functionalization

Posted

Mar 25, 2019

10.26434/chemrxiv.7881221.v1

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

Posted

Mar 25, 2019

10.26434/chemrxiv.7877987.v1

10.26434/chemrxiv.7885760.v1

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

Robert Pollice

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

Posted

Mar 25, 2019

10.26434/chemrxiv.7886165.v1

Marta Dueñas-Diez, Juan Perez-Mercader

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

Posted

Mar 25, 2019

10.26434/chemrxiv.7880996.v1

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

Molecular Dynamics of Mycolic Acid Monolayers

Posted

Mar 27, 2019

10.26434/chemrxiv.7881215.v1

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

Posted

Mar 27, 2019

10.26434/chemrxiv.7881257.v1

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

Posted

Mar 27, 2019

10.26434/chemrxiv.7887305.v1

Bo Hu, maowei hu, Lance Seefeldt, Tianbiao Liu

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

Posted

Mar 27, 2019

10.26434/chemrxiv.7886123.v2

Guillaume Pisella, Alec Gagnebin, Jerome Waser

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

Posted

Mar 27, 2019

10.26434/chemrxiv.7892513.v1

Adam Willard, Elizabeth Lee

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

Posted

Mar 27, 2019

10.26434/chemrxiv.7895582.v1

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

Posted

Mar 28, 2019

10.26434/chemrxiv.5901226.v3

Gen Hayase, Shin-ichiro M. Nomura

Macroporous Silicone Sheets Integrated with Meshes for Various Applications

Posted

Mar 28, 2019

10.26434/chemrxiv.7904933.v1

Alexander Gzyl, Anton Oliynyk, Lawrence Adutwum, Arthur Mar

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

Posted

Mar 28, 2019

10.26434/chemrxiv.7905017.v1

Polymer Science

Hao Wu, Jeffrey Ting, Thomas Weiss, Matthew Tirrell

Interparticle Interactions in Dilute Solutions of Polyelectrolyte Complex Micelles

Posted

Mar 28, 2019

10.26434/chemrxiv.7905275.v1

Nanoscience

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

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

Posted

Mar 28, 2019

10.26434/chemrxiv.7905344.v1

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

Posted

Mar 28, 2019

10.26434/chemrxiv.7906844.v1

Organometallic Chemistry

Richard Y Kong, Mark Crimmin

Reversible Insertion of CO into an Aluminium–Carbon Bond

Posted

Mar 29, 2019

10.26434/chemrxiv.7914212.v1