Archive | ChemRxiv | Cambridge Open Engage

Gangcheng Yuan, Daniel E. Gomez, Nicholas Kirkwood, KLAUS BOLDT, Paul Mulvaney

Two Mechanisms Determine Quantum Dot Blinking

Version undefined posted 01 September 2017

Posted

Sep 01, 2017

10.26434/chemrxiv.5368474.v1

richard sauerheber, Bettina Heinz

Findings on the Chemical Rotation of Light

Version undefined posted 01 September 2017

Posted

Sep 01, 2017

10.26434/chemrxiv.5364493.v1

Materials Science

Version undefined posted 05 September 2017

What are the ranges and basis of auxeticity in the phases of cellulose microfibrils?

Akwasi Asamoah

Posted

Sep 05, 2017

10.26434/chemrxiv.5355997.v1

Sergio Tosoni, Cequn Li, Philomena Schlexer, Gianfranco Pacchioni

CO adsorption on graphite-like ZnO bilayers supported on Cu(111), Ag(111) and Au(111) surfaces

10.26434/chemrxiv.5372971.v1

Posted

Sep 07, 2017

Analytic evaluation of Coulomb integrals for one, two and three-electron distance operators

Sandor Kristyan

10.26434/chemrxiv.5371471.v1

Posted

Sep 07, 2017

Generalization of Brillouin theorem for the non-relativistic electronic Schrödinger equation in relation to coupling strength parameter, and its consequences in single determinant basis sets for configuration interactions

Sandor Kristyan

10.26434/chemrxiv.5371498.v1

Posted

Sep 07, 2017

Quasi-linear dependence of Coulomb forces on coupling strength parameter in the non-relativistic electronic Schrödinger equation and its consequences in Hund’s rule, Mølle -Plesset perturbation- , virial - , Hohenberg-Kohn - and Koopmans theorem

Sandor Kristyan

10.26434/chemrxiv.5371507.v1

Posted

Sep 07, 2017

Energy

Electrochemical Cell Equipment for Salinity Gradient Power Generation

Arijit Bag

10.26434/chemrxiv.5372992.v1

Posted

Sep 07, 2017

Catalysis

Edgar M. Morales-Valencia, Carlos. O. Castillo-Araiza, Sonia A. Giraldo, Víctor Gabriel Baldovino Medrano

Kinetic assessment of the simultaneous hydrodesulfurization of dibenzothiophene and the hydrogenation of diverse polyaromatic structures

10.26434/chemrxiv.5373340.v1

Posted

Sep 07, 2017

Materials Science

Gen Hayase, Takuya Funatomi, Kota Kumagai

Facile Fabrication of Ultralow-Density Transparent Boehmite Nanofiber Cryogel Monoliths and Their Application in Volumetric Three-Dimensional Displays

10.26434/chemrxiv.5373835.v1

Posted

Sep 07, 2017

Curt Wentrup, Didier Begue, Regis Leung-Toung

Ethynamine - Ketenimine - Acetonitrile - Rearrangements: A computational Study of Flash Vacuum Pyrolysis Processes

10.26434/chemrxiv.5373964.v1

Posted

Sep 07, 2017

A minimalist approach to protein identification

G. Sampath

10.26434/chemrxiv.5375101.v1

Posted

Sep 07, 2017

Energy

David Tilley, Rajiv Ramanujam Prabhakar, Wilman Septina, Sebastian Siol, Thomas Moehl, René Wick-Joliat

Photocorrosion-Resistant Sb2Se3 Photocathodes with Earth Abundant MoSx Hydrogen Evolution Catalyst

10.26434/chemrxiv.5383762.v1

Posted

Sep 08, 2017

Earth, Space, and Environmental Chemistry

Pramod Pandey, Preeti Bhatt, Jia Yan, Le Peng, Mohan Singh Mehata, Chandra Kala Pant

Affinity of Metal Ions Incorporated Bentonite for Enantiomeric Interactions with Alanine

10.26434/chemrxiv.5383627.v1

Posted

Sep 08, 2017

Biological and Medicinal Chemistry

Carolyn Bertozzi, Fred Tomlin, Ulla Gerling-Driessen, Yi-Chang Liu, Ryan Flynn, Janakiram Vangala, Christian Lentz, Sandra Clauder-Muenster, Petra Jakob, William F. Mueller, Diana Ordoñez-Rueda, Malte Paulsen, Naoko Matsui, Deirdre Foley, Agnes Rafalko, Tadashi Suzuki, Matthew Bogyo, Lars M. Steinmetz, Senthil K. Radhakrishnan

Inhibition of NGLY1 inactivates the transcription factor Nrf1 and potentiates proteasome inhibitor cytotoxicity

10.26434/chemrxiv.5388046.v1

Posted

Sep 08, 2017

Nanoscience

Ellen Sletten, Rachael A. Day, Daniel A. Estabrook, Jessica K. Logan

Fluorous photosensitizers enhance photodynamic therapy with perfluorocarbon nanoemulsions

10.26434/chemrxiv.5382781.v1

Posted

Sep 08, 2017

Irene Maffucci, Xiao Hu, Valentina Fumagalli, Alessandro Contini

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

10.26434/chemrxiv.5387575.v1

Posted

Sep 11, 2017

Polymer Science

Mapping the “Extra Solvent Power, ESP” of Ionic Liquids for Monomers, Polymers and Globular Nanoparticles

Jose A. Pomposo

10.26434/chemrxiv.5384293.v1

Posted

Sep 11, 2017

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

10.26434/chemrxiv.5388397.v1

Posted

Sep 11, 2017

Carlo Motta, Stefano Sanvito

Electron-phonon coupling and polaron mobility in hybrid perovskites from first-principles

10.26434/chemrxiv.5387833.v1

Posted

Sep 11, 2017

Analytical Chemistry

Caitlin S. DeJong, David I. Wang, Aleksandr Polyakov, Anita Rogacs, Steven J. Simske, Viktor Shkolnikov

Bacterial detection and differentiation via direct volatile organic compound sensing with surface enhanced Raman spectroscopy

10.26434/chemrxiv.5393281.v1

Posted

Sep 11, 2017

Explaining the magnetism of gold

10.26434/chemrxiv.5393944.v1

Posted

Sep 15, 2017

On the reliability of volume-based thermodynamics for inorganic-organic salts and coordination compounds with uncharged ligands

10.26434/chemrxiv.5393947.v1

Posted

Sep 15, 2017

Relativistic contribution: an electronic explanation to the thermal disproportionation of PtF5

10.26434/chemrxiv.5393950.v1

Posted

Sep 15, 2017

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

10.26434/chemrxiv.5393953.v1

Posted

Sep 15, 2017

Transition probability approach for direct calculation of coefficients of Configuration Interaction wave function

Arijit Bag

10.26434/chemrxiv.5395012.v1

Posted

Sep 15, 2017

Nanoscience

Co-planar two-dimensional Metal-Insulator-Semiconductor Capacitor: Numerical study of the device electrostatics.

Varun Bheemireddy

10.26434/chemrxiv.5398000.v1

Posted

Sep 15, 2017

Earth, Space, and Environmental Chemistry

Ashour A. Ahmed, P. Leinweber, Oliver Kühn

Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations

10.26434/chemrxiv.5401576.v1

Posted

Sep 15, 2017

Materials Science

Katrine Svane, Jessica Bristow, Aron Walsh

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

10.26434/chemrxiv.5401951.v1

Posted

Sep 15, 2017

CHEMICAL BONDS DISSOCIATION ENERGY

Adel Iakubov

10.26434/chemrxiv.5411197.v1

Posted

Sep 19, 2017

Biological and Medicinal Chemistry

Mohit S. Verma, Michael J. Fink, Gabriel L Salmon, Nadine Fornelos, Takahiro E. Ohara, Stacy S. Ryu, Hera Vlamakis, Ramnik J. Xavier, Thaddeus S. Stappenbeck, George M. Whitesides

A common mechanism links activities of butyrate in the colon

10.26434/chemrxiv.5414065.v1

Posted

Sep 19, 2017

Olivier Charles Gagné, Frank Christopher Hawthorne

Mean bond-length variations in crystals for ions bonded to oxygen

10.26434/chemrxiv.5410777.v1

Posted

Sep 19, 2017

Lyudmyla Adamska, Sahar Sharifzadeh

Fine-tuning the Optoelectronic Properties of Borophene by Strain

10.26434/chemrxiv.5418727.v1

Posted

Sep 19, 2017

Catalysis

Asim Maity, Sung-Min Hyun, David Powers

Oxidase Catalysis via Aerobically Generated Hypervalent Iodine Intermediates

Version undefined posted 20 September 2017

Posted

Sep 20, 2017

10.26434/chemrxiv.5419270.v1

Analytical Chemistry

Md Arifuzzaman, Paul W. Millhouse, Yash Raval, Thomas B. Pace, Caleb J. Behrend, John D. DesJardins, Tzuen-Rong J. Tzeng, Jeffrey N. Anker

Implanted chemical sensors for functional radiography

Version undefined posted 22 September 2017

Posted

Sep 22, 2017

10.26434/chemrxiv.5426023.v1

Analytical Chemistry

Version undefined posted 23 September 2017

Tandem Mass Spectrometric Evaluation of Core Structures of Aromatic Compounds after Catalytic Deoxygenation

Xueming Dong

Posted

Sep 23, 2017

10.26434/chemrxiv.5410807.v1

Chemical Education

Version undefined posted 25 September 2017

Explaining the entropy concept and entropy components

Marko Popovic

Posted

Sep 25, 2017

10.26434/chemrxiv.5436193.v1

Organic Chemistry

Daryl Staveness, Taylor Sodano, Corey Stephenson

Photochemical Synthesis of 1-Aminonorbornanes via Strain-Driven, Formal [3+2] Cycloadditions

Version undefined posted 26 September 2017

Posted

Sep 26, 2017

10.26434/chemrxiv.5437255.v1

Jimmy Kromann, Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, Morten Jørgensen

Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

Version undefined posted 27 September 2017

Posted

Sep 27, 2017

10.26434/chemrxiv.5435935.v1

Lyudmyla Adamska, Sridhar Sadasivam, Jonathan J. Foley, Pierre Darancet, Sahar Sharifzadeh

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

Version undefined posted 27 September 2017

Posted

Sep 27, 2017

10.26434/chemrxiv.5439880.v1

Catalysis

Simone Ripandelli, Armando Mortillaro, Luciano Lattuada, Maiocchi Alessandro, Fulvio Uggeri, Roberta Michela Abbate

Selective oxidation of glycerol to dihidroxyacetone (DHA): a comparison between neocuproine-Pd(OAc)2 based catalyst and an its dimeric form

Version undefined posted 27 September 2017

Posted

Sep 27, 2017

10.26434/chemrxiv.5439910.v1

Mohammad Atif Faiz Afzal, Chong Cheng, Johannes Hachmann

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Version undefined posted 28 September 2017

Posted

Sep 28, 2017

10.26434/chemrxiv.5446564.v1