Archive | ChemRxiv | Cambridge Open Engage

Energy

Working Paper

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

David Tilley, Wei Cui, Wenzhe Niu, René Wick, Thomas Moehl

Version undefined posted 02 October 2017

Posted

Oct 02, 2017

10.26434/chemrxiv.5441947.v3

Materials Science

Working Paper

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

Younghee Lee, Daniela M. Piper, Andrew S. Cavanagh, Matthias J. Young, Se-Hee Lee, Steven M. George

Version undefined posted 03 October 2017

Posted

Oct 03, 2017

10.26434/chemrxiv.5459653.v1

Theoretical and Computational Chemistry

Working Paper

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

Irfan Alibay, Kepa K. Burusco, Neil J. Bruce, Richard A. Bryce

Version undefined posted 05 October 2017

Posted

Oct 05, 2017

10.26434/chemrxiv.5469241.v1

Organic Chemistry

Working Paper

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

Joanna Kurek, Beata Jasiewicz, Anrdzej Katrusiak

Version undefined posted 10 October 2017

Posted

Oct 10, 2017

10.26434/chemrxiv.5480422.v1

Biological and Medicinal Chemistry

Working Paper

How Reactive are Druggable Cysteines in Protein Kinases?

Ernest Awoonor-Williams, Christopher Rowley

Version undefined posted 10 October 2017

Posted

Oct 10, 2017

10.26434/chemrxiv.5483368.v1

Materials Science

Working Paper

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

Michael Nolan, Stephen Rhatigan

Version undefined posted 12 October 2017

Posted

Oct 12, 2017

10.26434/chemrxiv.5447101.v1

Materials Science

Working Paper

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

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

Version undefined posted 16 October 2017

Posted

Oct 16, 2017

10.26434/chemrxiv.5484073.v2

Materials Science

Working Paper

Humidity Responsive Photonic Sensor based on a Carboxymethyl Cellulose Mechanical Actuator

Matthew Hartings, Kevin O. Douglass, Claire Neice, Zeeshan Ahmed

Version undefined posted 16 October 2017

Posted

Oct 16, 2017

10.26434/chemrxiv.5492728.v1

Theoretical and Computational Chemistry

Working Paper

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

Jana Shen, Zhi Yue, Helen Zgurskaya, Wei Chen

Version undefined posted 16 October 2017

Posted

Oct 16, 2017

10.26434/chemrxiv.5496907.v1

Theoretical and Computational Chemistry

Working Paper

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

Jana Shen, Zhi Yue

Version undefined posted 16 October 2017

Posted

Oct 16, 2017

10.26434/chemrxiv.5496916.v1

Catalysis

Working Paper

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

Chinky Binnani, Rohit K. Rai, Deepika Tyagi, Shaikh M Mobin, Sanjay Kumar Singh

Version undefined posted 20 October 2017

Posted

Oct 20, 2017

10.26434/chemrxiv.5509120.v1

Nanoscience

Working Paper

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

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

Version undefined posted 20 October 2017

Posted

Oct 20, 2017

10.26434/chemrxiv.5512996.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Vadim Guliants, Urvi Sanghavi, Jungshik Kang, Anne Vonderheide

Version undefined posted 20 October 2017

Posted

Oct 20, 2017

10.26434/chemrxiv.5514193.v1

Materials Science

Working Paper

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

Chang-Ming Jiang, Gideon Segev, Lucas H. Hess, Guiji Liu, Gregory Zaborski, Francesca M. Toma, Jason K. Cooper, Ian D. Sharp

Version undefined posted 20 October 2017

Posted

Oct 20, 2017

10.26434/chemrxiv.5514871.v1

Theoretical and Computational Chemistry

Working Paper

Distributed Representation of Chemical Fragments

Suman Chakravarti

Version undefined posted 20 October 2017

Posted

Oct 20, 2017

10.26434/chemrxiv.5518798.v1

Polymer Science

Working Paper

Fluorescence Recovery After Photobleaching in Ultrathin Polymer Films

Praneet Prakash, Suman Pahal, Manoj Varma

Version undefined posted 23 October 2017

Posted

Oct 23, 2017

10.26434/chemrxiv.5513602.v1

Theoretical and Computational Chemistry

Working Paper

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

Sabrina Jaeger, Simone Fulle, Samo Turk

Version undefined posted 23 October 2017

Posted

Oct 23, 2017

10.26434/chemrxiv.5513581.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Ashour A. Ahmed, Peter Gros, Oliver Kühn, Peter Leinweber

Version undefined posted 23 October 2017

Posted

Oct 23, 2017

10.26434/chemrxiv.5519074.v1

Catalysis

Working Paper

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

Terry Gani, Heather Janine Kulik

Version undefined posted 24 October 2017

Posted

Oct 24, 2017

10.26434/chemrxiv.5525572.v1

Physical Chemistry

Working Paper

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

Jixin Chen, Lei Wang, Joseph R. Pyle

Version undefined posted 25 October 2017

Posted

Oct 25, 2017

10.26434/chemrxiv.5531038.v1

Materials Science

Working Paper

Mesoscopic gelation of chitosan and genipin at below critical concentrations

Christoph Engwer, Ronja Loy, Ioannis S. Chronakis, Ana C. Mendes, Francisco M. Goycoolea

Version undefined posted 25 October 2017

Posted

Oct 25, 2017

10.26434/chemrxiv.5487172.v1

Theoretical and Computational Chemistry

Working Paper

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

Bin Sun, Ryan Blood, Selcuk Atalay, Dylan Colli, Stephen E. Rankin, Barbara L. Knutson, Peter M. Kekenes-Huskey

Version undefined posted 25 October 2017

Posted

Oct 25, 2017

10.26434/chemrxiv.5533066.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Junction potentials bias measurements of ion exchange membrane permselectivity

Ryan Kingsbury, Sophie Flotron, Shan Zhu, Douglas F. Call, Orlando Coronell

Version undefined posted 26 October 2017

Posted

Oct 26, 2017

10.26434/chemrxiv.5497099.v2

Theoretical and Computational Chemistry

Working Paper

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

Mishu Paul, Balanarayan Pananghat

Version undefined posted 27 October 2017

Posted

Oct 27, 2017

10.26434/chemrxiv.5539816.v1

Materials Science

Working Paper

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

Marco Fronzi, Michael Nolan

Version undefined posted 30 October 2017

Posted

Oct 30, 2017

10.26434/chemrxiv.5545096.v1

Theoretical and Computational Chemistry

Working Paper

Atomistic potential for graphene and other sp2 carbon systems

Zacharias G. Fthenakis, George Kalosakas, Georgios D. Chatzidakis, Costas Galiotis, Konstantinos Papagelis, Nektarios Lathiotakis

Version undefined posted 31 October 2017

Posted

Oct 31, 2017

10.26434/chemrxiv.5550313.v1

Archive October 2017

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

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

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

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

How Reactive are Druggable Cysteines in Protein Kinases?

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

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

Humidity Responsive Photonic Sensor based on a Carboxymethyl Cellulose Mechanical Actuator

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

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

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

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

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

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

Distributed Representation of Chemical Fragments

Fluorescence Recovery After Photobleaching in Ultrathin Polymer Films

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

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

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

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

Mesoscopic gelation of chitosan and genipin at below critical concentrations

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

Junction potentials bias measurements of ion exchange membrane permselectivity

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

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

Atomistic potential for graphene and other sp2 carbon systems