Archive | ChemRxiv | Cambridge Open Engage

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

Two Mechanisms Determine Quantum Dot Blinking

Posted

Sep 01, 2017

10.26434/chemrxiv.5368474.v1

richard sauerheber, Bettina Heinz

Findings on the Chemical Rotation of Light

Posted

Sep 01, 2017

10.26434/chemrxiv.5364493.v1

Materials Science

10.26434/chemrxiv.5355997.v1

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

Akwasi Asamoah

Posted

Sep 05, 2017

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

Posted

Sep 07, 2017

10.26434/chemrxiv.5372971.v1

10.26434/chemrxiv.5371471.v1

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

Sandor Kristyan

Posted

Sep 07, 2017

10.26434/chemrxiv.5371498.v1

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

Posted

Sep 07, 2017

10.26434/chemrxiv.5371507.v1

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

Posted

Sep 07, 2017

Energy

10.26434/chemrxiv.5372992.v1

Electrochemical Cell Equipment for Salinity Gradient Power Generation

Arijit Bag

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

Posted

Sep 07, 2017

10.26434/chemrxiv.5373340.v1

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

Posted

Sep 07, 2017

10.26434/chemrxiv.5373835.v1

Curt Wentrup, Didier Begue, Regis Leung-Toung

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

Posted

Sep 07, 2017

10.26434/chemrxiv.5373964.v1

10.26434/chemrxiv.5375101.v1

A minimalist approach to protein identification

G. Sampath

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

Posted

Sep 08, 2017

10.26434/chemrxiv.5383762.v1

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

Posted

Sep 08, 2017

10.26434/chemrxiv.5383627.v1

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

Posted

Sep 08, 2017

10.26434/chemrxiv.5388046.v1

Nanoscience

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

Fluorous photosensitizers enhance photodynamic therapy with perfluorocarbon nanoemulsions

Posted

Sep 08, 2017

10.26434/chemrxiv.5382781.v1

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

Posted

Sep 11, 2017

10.26434/chemrxiv.5387575.v1

Polymer Science

10.26434/chemrxiv.5384293.v1

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

Jose A. Pomposo

Posted

Sep 11, 2017

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

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

Posted

Sep 11, 2017

10.26434/chemrxiv.5388397.v1

Carlo Motta, Stefano Sanvito

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

Posted

Sep 11, 2017

10.26434/chemrxiv.5387833.v1

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

Posted

Sep 11, 2017

10.26434/chemrxiv.5393281.v1

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

10.26434/chemrxiv.5395012.v1

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

Arijit Bag

Posted

Sep 15, 2017

Nanoscience

10.26434/chemrxiv.5398000.v1

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

Varun Bheemireddy

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

Posted

Sep 15, 2017

10.26434/chemrxiv.5401576.v1

Materials Science

Katrine Svane, Jessica Bristow, Aron Walsh

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

Posted

Sep 15, 2017

10.26434/chemrxiv.5401951.v1

10.26434/chemrxiv.5411197.v1

CHEMICAL BONDS DISSOCIATION ENERGY

Adel Iakubov

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

Posted

Sep 19, 2017

10.26434/chemrxiv.5414065.v1

Olivier Charles Gagné, Frank Christopher Hawthorne

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

Posted

Sep 19, 2017

10.26434/chemrxiv.5410777.v1

Lyudmyla Adamska, Sahar Sharifzadeh

Fine-tuning the Optoelectronic Properties of Borophene by Strain

Posted

Sep 19, 2017

10.26434/chemrxiv.5418727.v1

Catalysis

Asim Maity, Sung-Min Hyun, David Powers

Oxidase Catalysis via Aerobically Generated Hypervalent Iodine Intermediates

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

Posted

Sep 22, 2017

10.26434/chemrxiv.5426023.v1

Analytical Chemistry

10.26434/chemrxiv.5410807.v1

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

Xueming Dong

Posted

Sep 23, 2017

Chemical Education

10.26434/chemrxiv.5436193.v1

Explaining the entropy concept and entropy components

Marko Popovic

Posted

Sep 25, 2017

Organic Chemistry

Daryl Staveness, Taylor Sodano, Corey Stephenson

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

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

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

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

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

Posted

Sep 28, 2017

10.26434/chemrxiv.5446564.v1