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Archive October 2017

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Category: Energy
,
Working Paper
, Title:

In Operando Deconvolution of Photovoltaic and Electrocatalytic Performance in ALD TiO2 Protected Water Splitting Photocathodes

, Authors: David Tilley, Wei Cui, Wenzhe Niu, René Wick, Thomas Moehl
Posted
Oct 02, 2017
10.26434/chemrxiv.5441947.v3
 
Category: Materials Science
,
Working Paper
, Title:

Atomic Layer Deposition of LiF and Lithium Ion Conducting (AlF3)(LiF)x Alloys Using Trimethylaluminum, Lithium Hexamethyldisilazide and Hydrogen Fluoride

, Authors: Younghee Lee, Daniela M. Piper, Andrew S. Cavanagh, Matthias J. Young, Se-Hee Lee, Steven M. George
Posted
Oct 03, 2017
10.26434/chemrxiv.5459653.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

, Authors: Irfan Alibay, Kepa K. Burusco, Neil J. Bruce, Richard A. Bryce
Posted
Oct 05, 2017
10.26434/chemrxiv.5469241.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unexpected dimeric form of 17 - hydroxylupanine - MS and crystallographic studies

, Authors: Joanna Kurek, Beata Jasiewicz, Anrdzej Katrusiak
Posted
Oct 10, 2017
10.26434/chemrxiv.5480422.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

How Reactive are Druggable Cysteines in Protein Kinases?

, Authors: Ernest Awoonor-Williams, Christopher Rowley
Posted
Oct 10, 2017
10.26434/chemrxiv.5483368.v1
 
Category: Materials Science
,
Working Paper
, Title:

Impact of surface hydroxylation in MgO-/SnO-nanocluster modified TiO2 anatase (101) composites on visible light absorption, charge separation and reducibility.

, Authors: Michael Nolan, Stephen Rhatigan
Posted
Oct 12, 2017
10.26434/chemrxiv.5447101.v1
 
Category: Materials Science
,
Working Paper
, Title:

Enhanced Grain-boundary Emission Lifetime and Additive Induced Crystal Orientation in One-Step Spin-Coated Mixed Cationic (FA/MA) Lead Perovskite Thin Films Stabilized by Zinc Iodide Doping

, Authors: Loreta A. Muscarella, Dina Petrova, Rebecca Jorge Cervasio, Aram Farawar, Olivier Lugier, Charlotte McLure, Martin J. Slaman, Junke Wang, Elizabeth von Hauff, René M. Williams
Posted
Oct 16, 2017
10.26434/chemrxiv.5484073.v2
 
Category: Materials Science
,
Working Paper
, Title:

Humidity Responsive Photonic Sensor based on a Carboxymethyl Cellulose Mechanical Actuator

, Authors: Matthew Hartings, Kevin O. Douglass, Claire Neice, Zeeshan Ahmed
Posted
Oct 16, 2017
10.26434/chemrxiv.5492728.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump

, Authors: Jana Shen, Zhi Yue, Helen Zgurskaya, Wei Chen
Posted
Oct 16, 2017
10.26434/chemrxiv.5496907.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

pH-Dependent Cooperativity and Existence of a Dry Molten Globule in the Folding of a Miniprotein BBL

, Authors: Jana Shen, Zhi Yue
Posted
Oct 16, 2017
10.26434/chemrxiv.5496916.v1
 
Category: Catalysis
,
Working Paper
, Title:

C-H bond Activation/Arylation over Arene-Ruthenium(II)-picolinate Complexes: Synthesis, Structure and Catalytic Activity

, Authors: Chinky Binnani, Rohit K. Rai, Deepika Tyagi, Shaikh M Mobin, Sanjay Kumar Singh
Posted
Oct 20, 2017
10.26434/chemrxiv.5509120.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Lipid Corona Formation from Nanoparticle Interactions with Bilayers and Membrane-Specific Biological Outcomes

, Authors: Laura L. Olenick, Julianne M. Troiano, Ariane Vartanian, Eric S. Melby, Arielle C Mensch, Leili Zhang, Jiewei Hong, Tian Qiu, Jared Bozich, Samuel Lohse, Xi Zhang, Thomas R Kuech, Augusto Millevolte, Ian Gunsolus, Alicia C. McGeachy, Merve Dogangun, Tianzhe Li, Dehong Hu, Stephanie R. Walter, Aurash Mohaimani, Angela Schmoldt, Marco D. Torelli, Katherine R. Hurley, Joe Dalluge, Gene Chong, Z. Vivian Feng, Christy L. Haynes, Robert J. Hamers, Joel A. Pedersen, Qiang Cui, Rigoberto Hernandez, Rebecca Klaper, Galya Orr, Catherine J. Murphy, Franz Geiger
Posted
Oct 20, 2017
10.26434/chemrxiv.5512996.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Removal of Mercury from Simulated Flue Gas Desulfurization Wastewater using Functionalized Silica

, Authors: Vadim Guliants, Urvi Sanghavi, Jungshik Kang, Anne Vonderheide
Posted
Oct 20, 2017
10.26434/chemrxiv.5514193.v1
 
Category: Materials Science
,
Working Paper
, Title:

Understanding Energy Conversion and Loss Mechanisms in Ternary Metal Oxide Photoelectrodes: The Case of Copper Vanadate

, Authors: Chang-Ming Jiang, Gideon Segev, Lucas H. Hess, Guiji Liu, Gregory Zaborski, Francesca M. Toma, Jason K. Cooper, Ian D. Sharp
Posted
Oct 20, 2017
10.26434/chemrxiv.5514871.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Distributed Representation of Chemical Fragments

, Authors: Suman Chakravarti
Posted
Oct 20, 2017
10.26434/chemrxiv.5518798.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Fluorescence Recovery After Photobleaching in Ultrathin Polymer Films

, Authors: Praneet Prakash, Suman Pahal, Manoj Varma
Posted
Oct 23, 2017
10.26434/chemrxiv.5513602.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

, Authors: Sabrina Jaeger, Simone Fulle, Samo Turk
Posted
Oct 23, 2017
10.26434/chemrxiv.5513581.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Molecular level investigation of the role of peptide interactions in the glyphosate analytics

, Authors: Ashour A. Ahmed, Peter Gros, Oliver Kühn, Peter Leinweber
Posted
Oct 23, 2017
10.26434/chemrxiv.5519074.v1
 
Category: Catalysis
,
Working Paper
, Title:

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

, Authors: Terry Gani, Heather Janine Kulik
Posted
Oct 24, 2017
10.26434/chemrxiv.5525572.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charge Transfer Initializes Photoexcited YOYO-1 Intramolecular Rotation and Fluorescent Quenching

, Authors: Jixin Chen, Lei Wang, Joseph R. Pyle
Posted
Oct 25, 2017
10.26434/chemrxiv.5531038.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mesoscopic gelation of chitosan and genipin at below critical concentrations

, Authors: Christoph Engwer, Ronja Loy, Ioannis S. Chronakis, Ana C. Mendes, Francisco M. Goycoolea
Posted
Oct 25, 2017
10.26434/chemrxiv.5487172.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulation-based characterization of electrolyte and small molecule diffusion in oriented mesoporous silica thin films

, Authors: Bin Sun, Ryan Blood, Selcuk Atalay, Dylan Colli, Stephen E. Rankin, Barbara L. Knutson, Peter M. Kekenes-Huskey
Posted
Oct 25, 2017
10.26434/chemrxiv.5533066.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Junction potentials bias measurements of ion exchange membrane permselectivity

, Authors: Ryan Kingsbury, Sophie Flotron, Shan Zhu, Douglas F. Call, Orlando Coronell
Posted
Oct 26, 2017
10.26434/chemrxiv.5497099.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes

, Authors: Mishu Paul, Balanarayan Pananghat
Posted
Oct 27, 2017
10.26434/chemrxiv.5539816.v1
 
Category: Materials Science
,
Working Paper
, Title:

First-Principles Analysis of the Stability of Water on the Oxidised and Reduced CuO(111) Surface

, Authors: Marco Fronzi, Michael Nolan
Posted
Oct 30, 2017
10.26434/chemrxiv.5545096.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atomistic potential for graphene and other sp2 carbon systems

, Authors: Zacharias G. Fthenakis, George Kalosakas, Georgios D. Chatzidakis, Costas Galiotis, Konstantinos Papagelis, Nektarios Lathiotakis
Posted
Oct 31, 2017
10.26434/chemrxiv.5550313.v1
 
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