Skip to main content Accessibility information
We use cookies to distinguish you from other users and to provide you with a better experience on our websites. Close this message to accept cookies or find out how to manage your cookie settings. Learn more about our Privacy Notice... [opens in a new tab]
Cambridge Open Engage home
What is Cambridge Open Engage?
ChemRxiv Home
How to Submit
Browse
About
News [opens in a new tab]

Archive September 2017

2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Nanoscience
,
Working Paper
, Title:

Two Mechanisms Determine Quantum Dot Blinking

, Authors: Gangcheng Yuan, Daniel E. Gomez, Nicholas Kirkwood, KLAUS BOLDT, Paul Mulvaney
Posted
Sep 01, 2017
10.26434/chemrxiv.5368474.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Findings on the Chemical Rotation of Light

, Authors: richard sauerheber, Bettina Heinz
Posted
Sep 01, 2017
10.26434/chemrxiv.5364493.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Akwasi Asamoah
Posted
Sep 05, 2017
10.26434/chemrxiv.5355997.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sergio Tosoni, Cequn Li, Philomena Schlexer, Gianfranco Pacchioni
Posted
Sep 07, 2017
10.26434/chemrxiv.5372971.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sandor Kristyan
Posted
Sep 07, 2017
10.26434/chemrxiv.5371471.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sandor Kristyan
Posted
Sep 07, 2017
10.26434/chemrxiv.5371498.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sandor Kristyan
Posted
Sep 07, 2017
10.26434/chemrxiv.5371507.v1
 
Category: Energy
,
Working Paper
, Title:

Electrochemical Cell Equipment for Salinity Gradient Power Generation

, Authors: Arijit Bag
Posted
Sep 07, 2017
10.26434/chemrxiv.5372992.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Edgar M. Morales-Valencia, Carlos. O. Castillo-Araiza, Sonia A. Giraldo, Víctor Gabriel Baldovino Medrano
Posted
Sep 07, 2017
10.26434/chemrxiv.5373340.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Gen Hayase, Takuya Funatomi, Kota Kumagai
Posted
Sep 07, 2017
10.26434/chemrxiv.5373835.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Curt Wentrup, Didier Begue, Regis Leung-Toung
Posted
Sep 07, 2017
10.26434/chemrxiv.5373964.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A minimalist approach to protein identification

, Authors: G. Sampath
Posted
Sep 07, 2017
10.26434/chemrxiv.5375101.v1
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: David Tilley, Rajiv Ramanujam Prabhakar, Wilman Septina, Sebastian Siol, Thomas Moehl, René Wick-Joliat
Posted
Sep 08, 2017
10.26434/chemrxiv.5383762.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Affinity of Metal Ions Incorporated Bentonite for Enantiomeric Interactions with Alanine

, Authors: Pramod Pandey, Preeti Bhatt, Jia Yan, Le Peng, Mohan Singh Mehata, Chandra Kala Pant
Posted
Sep 08, 2017
10.26434/chemrxiv.5383627.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Sep 08, 2017
10.26434/chemrxiv.5388046.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Fluorous photosensitizers enhance photodynamic therapy with perfluorocarbon nanoemulsions

, Authors: Ellen Sletten, Rachael A. Day, Daniel A. Estabrook, Jessica K. Logan
Posted
Sep 08, 2017
10.26434/chemrxiv.5382781.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Irene Maffucci, Xiao Hu, Valentina Fumagalli, Alessandro Contini
Posted
Sep 11, 2017
10.26434/chemrxiv.5387575.v1
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Jose A. Pomposo
Posted
Sep 11, 2017
10.26434/chemrxiv.5384293.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley
Posted
Sep 11, 2017
10.26434/chemrxiv.5388397.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Carlo Motta, Stefano Sanvito
Posted
Sep 11, 2017
10.26434/chemrxiv.5387833.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Caitlin S. DeJong, David I. Wang, Aleksandr Polyakov, Anita Rogacs, Steven J. Simske, Viktor Shkolnikov
Posted
Sep 11, 2017
10.26434/chemrxiv.5393281.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Explaining the magnetism of gold

, Authors: Robson de Farias
Posted
Sep 15, 2017
10.26434/chemrxiv.5393944.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Robson de Farias
Posted
Sep 15, 2017
10.26434/chemrxiv.5393947.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Robson de Farias
Posted
Sep 15, 2017
10.26434/chemrxiv.5393950.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Robson de Farias
Posted
Sep 15, 2017
10.26434/chemrxiv.5393953.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Arijit Bag
Posted
Sep 15, 2017
10.26434/chemrxiv.5395012.v1
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Varun Bheemireddy
Posted
Sep 15, 2017
10.26434/chemrxiv.5398000.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Ashour A. Ahmed, P. Leinweber, Oliver Kühn
Posted
Sep 15, 2017
10.26434/chemrxiv.5401576.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Katrine Svane, Jessica Bristow, Aron Walsh
Posted
Sep 15, 2017
10.26434/chemrxiv.5401951.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

CHEMICAL BONDS DISSOCIATION ENERGY

, Authors: Adel Iakubov
Posted
Sep 19, 2017
10.26434/chemrxiv.5411197.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A common mechanism links activities of butyrate in the colon

, Authors: 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
Posted
Sep 19, 2017
10.26434/chemrxiv.5414065.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Olivier Charles Gagné, Frank Christopher Hawthorne
Posted
Sep 19, 2017
10.26434/chemrxiv.5410777.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fine-tuning the Optoelectronic Properties of Borophene by Strain

, Authors: Lyudmyla Adamska, Sahar Sharifzadeh
Posted
Sep 19, 2017
10.26434/chemrxiv.5418727.v1
 
Category: Catalysis
,
Working Paper
, Title:

Oxidase Catalysis via Aerobically Generated Hypervalent Iodine Intermediates

, Authors: Asim Maity, Sung-Min Hyun, David Powers
Posted
Sep 20, 2017
10.26434/chemrxiv.5419270.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Implanted chemical sensors for functional radiography

, Authors: Md Arifuzzaman, Paul W. Millhouse, Yash Raval, Thomas B. Pace, Caleb J. Behrend, John D. DesJardins, Tzuen-Rong J. Tzeng, Jeffrey N. Anker
Posted
Sep 22, 2017
10.26434/chemrxiv.5426023.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Xueming Dong
Posted
Sep 23, 2017
10.26434/chemrxiv.5410807.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Explaining the entropy concept and entropy components

, Authors: Marko Popovic
Posted
Sep 25, 2017
10.26434/chemrxiv.5436193.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Daryl Staveness, Taylor Sodano, Corey Stephenson
Posted
Sep 26, 2017
10.26434/chemrxiv.5437255.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Jimmy Kromann, Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, Morten Jørgensen
Posted
Sep 27, 2017
10.26434/chemrxiv.5435935.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Lyudmyla Adamska, Sridhar Sadasivam, Jonathan J. Foley, Pierre Darancet, Sahar Sharifzadeh
Posted
Sep 27, 2017
10.26434/chemrxiv.5439880.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Simone Ripandelli, Armando Mortillaro, Luciano Lattuada, Maiocchi Alessandro, Fulvio Uggeri, Roberta Michela Abbate
Posted
Sep 27, 2017
10.26434/chemrxiv.5439910.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Mohammad Atif Faiz Afzal, Chong Cheng, Johannes Hachmann
Posted
Sep 28, 2017
10.26434/chemrxiv.5446564.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

, Authors: Michael T. Ruggiero, Marcin Krynski, Eric Ofosu Kissi, Juraj Sibik, Daniel Markl, Nicholas Y. Tan, Denis Arslanov, Wim van der Zande, Britta Redlich, Timothy M. Korter, Holger Grohganz, Korbinian Lobmann, Thomas Rades, Stephen R. Elliott, J. Axel Zeitler
Posted
Sep 29, 2017
10.26434/chemrxiv.5328235.v2
 
Complete Archive
2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2022
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2021
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2020
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2019
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2018
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2017
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2016
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
How to submit
Browse
About us
News [opens in a new tab]
Technology Provided By
Cambridge University Press home
ChemRxiv home ISSN 2573-2293 (Online) ChemRxiv Archive
Legal Notices
Privacy Policy
Accessibility
Contact and Help
Public API
1.0.2684