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Archive April 2018

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Category: Materials Science
,
Working Paper
, Title:

The tetragonal elastic dipole Cr5+ in SrTiO3

, Authors: Thomas (Tom) Kool
Posted
Apr 02, 2018
10.26434/chemrxiv.5831751.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Kinetic Solvent Effects in Organic Reactions

, Authors: Belinda Slakman, Richard West
Posted
Apr 02, 2018
10.26434/chemrxiv.5370778.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

, Authors: Daniel Falvey
Posted
Apr 02, 2018
10.26434/chemrxiv.6070925.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

, Authors: Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson
Posted
Apr 02, 2018
10.26434/chemrxiv.5848113.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Catalyst Capture Enables Metal-Free Parahydrogen-Based Hyperpolarized Contrast Agents

, Authors: Danila Barskiy, Lucia Ke, Xingyang Li, Vincent Stevenson, Nevin Widarman, Hao Zhang, Ashley Truxal, Alexander Pines
Posted
Apr 03, 2018
10.26434/chemrxiv.6076175.v1
 
Category: Catalysis
,
Working Paper
, Title:

Combinatorial Alloying Improves Bismuth Vanadate Photoanodes via Reduced Monoclinic Distortion

, Authors: P. F. Newhouse, D. Guevarra, M. Umehara, S. E. Reyes-Lillo, L. Zhou, D. A. Boyd, S. K. Suram, J. A. Haber, J. B. Neaton, John Gregoire
Posted
Apr 03, 2018
10.26434/chemrxiv.6071012.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Total Syntheses of Enmein-Type Natural Products: (–)-Enmein, (–)-Isodocarpin and (–)-Sculponin R

, Authors: Guangbin Dong, Saiyong Pan, Sicong Chen
Posted
Apr 04, 2018
10.26434/chemrxiv.6081203.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Systematic comparison of Amber and Rosetta energy functions for protein structure evaluation.

, Authors: Aliza Rubenstein, Kristin Blacklock, Hai Nguyen, David Case, Sagar Khare
Posted
Apr 04, 2018
10.26434/chemrxiv.5314828.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Tailoring Metal and Insulator Contributions in Plasmonic Perfect Absorber Metasurfaces

, Authors: Yoshiaki Nishijima, Armandas Balcytis, Shin Naganuma, Gediminas Seniutinas, Saulius Juodkazis
Posted
Apr 05, 2018
10.26434/chemrxiv.6086084.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Can Gold Nanoparticles Aid Electrophoretic Detection of Sulphur in Biomolecules? Development of Gold-PAGE

, Authors: Emerald R. Tayor, Silvia Cavuoto, David M. Beal, Sophie Caujolle, Adrian Podoleanu, Christopher Serpell
Posted
Apr 05, 2018
10.26434/chemrxiv.6086531.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

, Authors: Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda
Posted
Apr 05, 2018
10.26434/chemrxiv.6086294.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Photoactivatable α5β1-Specific Integrin Ligand

, Authors: Roshna Vakkeel, Aleeza Farrukh, Aranzazu del Campo
Posted
Apr 06, 2018
10.26434/chemrxiv.6097688.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Dimorphism and the Pressure-Temperature State Diagram of Racemic m-Nisoldipine, a Dihydropyridine Calcium Ion Antagonist

, Authors: Ivo Rietveld, Kangli Li, Gabin Gbabode, Gérard Coquerel, René Céolin
Posted
Apr 06, 2018
10.26434/chemrxiv.6100073.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Palladium and platinum 2,4-cis-amino azetidine and related complexes

, Authors: Akina Yoshizawa, Antonio Feula, Andrew G. Leach, Louise Male, John Fossey
Posted
Apr 06, 2018
10.26434/chemrxiv.6104054.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Initial protein unfolding events revealed by 213 nm UVPD coupled to IM-MS

, Authors: Alina Theisen, Rachelle Black, Davide Corinti, Jeff Brown, Bruno Bellina, Perdita Barran
Posted
Apr 06, 2018
10.26434/chemrxiv.6106112.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An open-access tool for designing drug control into engineered proteins

, Authors: Sam M Ireland, Christopher Southan, Alazane Dominguez-Monedero, Simon D. Harding, Joanna L. Sharman, Jamie A. Davies
Posted
Apr 06, 2018
10.26434/chemrxiv.6106541.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Bottom-up Evolution from Disks to High-Genus Polymersomes

, Authors: Claudia Contini, Russell Pearson, Linge Wang, Lea Messager, Jens Gaitzsch, Loris Rizzello, Lorena Ruiz-Pérez, Giuseppe Battaglia
Posted
Apr 09, 2018
10.26434/chemrxiv.6108467.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

, Authors: Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov
Posted
Apr 09, 2018
10.26434/chemrxiv.6104804.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Biological Evaluation of the Antimicrobial Natural Product Lipoxazolidinone A

, Authors: Jonathan J. Mills, Kaylib R. Robinson, Troy E. Zehnder, Joshua G. Pierce
Posted
Apr 09, 2018
10.26434/chemrxiv.6103607.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SERS Comparison from Au, Ag, and Au-Ag Alloys: Insights by the First Principles

, Authors: Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balcytis, Saulius Juodkazis, Yoshiaki Nishijima
Posted
Apr 11, 2018
10.26434/chemrxiv.6120962.v1
 
Category: Materials Science
,
Working Paper
, Title:

Metal-Assisted Plasma Etching of Silicon: A Liquid-Free Alternative to MACE

, Authors: Julia Sun, Benjamin Almquist
Posted
Apr 12, 2018
10.26434/chemrxiv.6128237.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

STK: A Python Toolkit for Supramolecular Assembly

, Authors: Lukas Turcani, Enrico Berardo, Kim Jelfs
Posted
Apr 12, 2018
10.26434/chemrxiv.6127826.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

, Authors: Oscar Ventura, Kenneth Irving, Martina Kieninger
Posted
Apr 13, 2018
10.26434/chemrxiv.6135389.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

, Authors: Tim Gould, Stefano Pittalis, Leeor Kronik
Posted
Apr 13, 2018
10.26434/chemrxiv.5802300.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

, Authors: Fatima Sajadi, Christopher Rowley
Posted
Apr 13, 2018
10.26434/chemrxiv.6137474.v1
 
Category: Materials Science
,
Working Paper
, Title:

Chitin for the Replacement of Fluoropolymers in the Assembly of Electrochemical Devices

, Authors: Catherine King, Max E. Easton, Robin D. Rogers
Posted
Apr 17, 2018
10.26434/chemrxiv.6146543.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium(II)-Catalyzed γ-Selective Hydroarylation of Alkenyl Carbonyl Compounds with Arylboronic Acids

, Authors: Rei Matsuura, Tanner Jankins, Kin Yang, Gary Gallego, Shouliang Yang, Mingying He, Fen Wang, Rohan Marsters, Indrawan McAlpine, Keary Engle
Posted
Apr 17, 2018
10.26434/chemrxiv.6148124.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Key Proteins Involved in Axon Guidance Related Disorders: A Systems Biology Approach

, Authors: Ishtiaque Ahammad
Posted
Apr 17, 2018
10.26434/chemrxiv.6144413.v2
 
Category: Catalysis
,
Working Paper
, Title:

Oxidase Catalysis via an Aerobically Generated Dess-Martin Periodinane Analogue

, Authors: Asim Maity, Sung-Min Hyun, Alan Wortman, David Powers
Posted
Apr 18, 2018
10.26434/chemrxiv.6149276.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Chemoproteomics to Understand the Role of Selected Psychoactives in Treating Mental Health Indications

, Authors: Jonathan Fine, Rachel Lackner, Ram Samudrala, Gaurav Chopra
Posted
Apr 18, 2018
10.26434/chemrxiv.6148940.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mobilising Ion Mobility Mass Spectrometry in a Synthetic Biology Analytics Workflow

, Authors: Eleanor Sinclair, Katherine A. Hollywood, Cunyu Yan, Richard Blankley, Rainer Breitling, Perdita Barran
Posted
Apr 18, 2018
10.26434/chemrxiv.6149204.v1
 
Category: Energy
,
Working Paper
, Title:

Boosting the Performance of Iron-Phthalocyanine as Cathode Electrocatalyst for Alkaline Polymer Fuel Cells Through Edge-Closed Conjugation

, Authors: Heyou Zhang, Shiming Zhang, Ying Wang, Jiaojiao Si, Yingting Chen, Lin Zhuang, Shengli Chen
Posted
Apr 19, 2018
10.26434/chemrxiv.6152435.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Fabrication of Conductive Textile via Chemical Oxidative Polymerization of Aniline on Polyester Cloth

, Authors: alireza razaghi
Posted
Apr 19, 2018
10.26434/chemrxiv.6154757.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

, Authors: Michael Ruggiero, Joshua J. Sutton, Sara J. Fraser-Miller, Adam J. Zaczek, Timothy M. Korter, Keith Gordon, J. Axel Zeitler
Posted
Apr 19, 2018
10.26434/chemrxiv.6155150.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalytic Ring Closing Reactions of Gold Compounds Containing Bis(phosphino)ferrocene Ligands

, Authors: Toni A. Michaels, Justine Dell, Chip Nataro
Posted
Apr 19, 2018
10.26434/chemrxiv.6157451.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Ruthenium(II)-Catalyzed Intermolecular Cyclo(co)trimerization of 3-Halopropiolamides with Internal Alkynes

, Authors: Anthony P. Silvestri, James S. Oakdale
Posted
Apr 19, 2018
10.26434/chemrxiv.6157613.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free Energy Simulations

, Authors: Konstantin Klyukin, Kevin Rosso, Vitaly Alexandrov
Posted
Apr 19, 2018
10.26434/chemrxiv.6157658.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities

, Authors: Mahmudulla Hassan, Daniel Castaneda Mogollon, Olac Fuentes, suman sirimulla
Posted
Apr 20, 2018
10.26434/chemrxiv.6159143.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Asymmetric Synthesis of Geminal-Dicarboxylates

, Authors: Nisha Mistry, Stephen P. Fletcher
Posted
Apr 20, 2018
10.26434/chemrxiv.6159335.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

, Authors: Danilo Carmona, David Contreras, Oscar A. Douglas-Gallardo, Stefan Vogt-Geisse, Pablo Jaque, Esteban Vöhringer-Martinez
Posted
Apr 20, 2018
10.26434/chemrxiv.6160142.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

DFT-Assisted Design and Evaluation of Bifunctional copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes

, Authors: Jacob D. Porter, Eric Greve, Abdulmohsen Alsafran, Adam R. Benoit, Sergey V. Lindeman, Chris Dockendorff
Posted
Apr 20, 2018
10.26434/chemrxiv.6163430.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Benchmark of ReaxFF Force Field for Subcritical and Supercritical Water

, Authors: Hegoi Manzano, Weiwei Zhang, Adri C. T. van Duin, Muralikrishna Raju, Jorge S. Dolado, Iñigo Lopez Arbeloa
Posted
Apr 23, 2018
10.26434/chemrxiv.6168980.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Gene Set Enrichment Analysis (GSEA) of Upregulated Genes in Cocaine Addiction Reveals miRNAs as Potential Therapeutic Agents

, Authors: Ishtiaque Ahammad
Posted
Apr 23, 2018
10.26434/chemrxiv.6167930.v1
 
Category: Materials Science
,
Working Paper
, Title:

Three-Dimensional Chemical Mapping of OTFT on Modified Hydrophobic Flexible Polymeric Substrate by Low Energy Cs+ Ion Sputtering

, Authors: Luca Tortora, Marco Urbini, Mario Barra, Antonio Cassinese, Paolo Branchini, Alberto Aloisio, Fabio Chiarella, Luigi Mariucci, Matteo Rapisarda, Andrea Fabbri, Francesco Di Capua
Posted
Apr 24, 2018
10.26434/chemrxiv.6176213.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydrogen Bond Networks Near Supported Lipid Bilayers from Vibrational Sum Frequency Generation Experiments and Atomistic Simulations

, Authors: Merve Dogangun, Paul E. Ohno, Dongyue Liang, Alicia C. McGeachy, Ariana Gray Be, Naomi Dalchand, Tianzhe Li, Qiang Cui, Franz Geiger
Posted
Apr 24, 2018
10.26434/chemrxiv.5946556.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Key Proteins Associated with Myocardial Infarction using Bioinformatics and Systems Biology

, Authors: Ishtiaque Ahammad
Posted
Apr 26, 2018
10.26434/chemrxiv.6185339.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Synergistic LUMO Lowering Strategy Using Lewis Acid Catalysis in Water to Enable Photoredox Catalytic, Functionalizing C-C Cross-Coupling of Styrenes

, Authors: Elisabeth Speckmeier, Patrick J. W. Fuchs, Kirsten Zeitler
Posted
Apr 26, 2018
10.26434/chemrxiv.6187232.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning the Electrochemical Potential of Perfunctionalized Dodecaborate Clusters Through Vertex Differentiation

, Authors: Alex I. Wixtrom, Zeeshan Parvez, Miles A. Savage, Elaine A. Qian, Dahee Jung, Saeed I. Khan, Arnold L. Rheingold, Alexander Spokoyny
Posted
Apr 26, 2018
10.26434/chemrxiv.6187253.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

, Authors: Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day
Posted
Apr 27, 2018
10.26434/chemrxiv.6143732.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Synthesis of RNA nucleotides in plausible prebiotic conditions from ab initio computer simulations

, Authors: Andrea Pérez-Villa, A. Marco Saitta, Thomas Georgelin, Jean-François Lambert, François Guyot, Marie-Christine Maurel, Fabio Pietrucci
Posted
Apr 27, 2018
10.26434/chemrxiv.5519041.v4
 
Category: Materials Science
,
Working Paper
, Title:

Defect-Free Chemical Functionalization of Magnetic Monolayers Based on Coordination Polymers

, Authors: Javier López-Cabrelles, Samuel Mañas-Valero, Iñigo J. Vitórica-Yrezábal, Pablo J. Bereciartúa, J. Alberto Rodríguez-Velamazán, João Carlos Waerenborgh, Bruno J. C. Vieira, Dejan Davidovikj, Peter G. Steeneken, Herre S. J. van der Zant, Guillermo Minguez Espallargas, Eugenio Coronado
Posted
Apr 30, 2018
10.26434/chemrxiv.6194747.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories

, Authors: Florian Häse, Loic Roch, Alan Aspuru-Guzik
Posted
Apr 30, 2018
10.26434/chemrxiv.6195176.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions

, Authors: Nitai Sylvetsky, Gershom Martin
Posted
Apr 30, 2018
10.26434/chemrxiv.6199280.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

, Authors: Ernest Awoonor-Williams, Christopher Rowley
Posted
Apr 30, 2018
10.26434/chemrxiv.6199340.v1
 
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