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Materials Science

Working Paper

The tetragonal elastic dipole Cr5+ in SrTiO3

Thomas (Tom) Kool

Posted

Apr 02, 2018

10.26434/chemrxiv.5831751.v2

Physical Chemistry

Working Paper

Kinetic Solvent Effects in Organic Reactions

Belinda Slakman, Richard West

Posted

Apr 02, 2018

10.26434/chemrxiv.5370778.v2

Inorganic Chemistry

Working Paper

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

Daniel Falvey

Posted

Apr 02, 2018

10.26434/chemrxiv.6070925.v1

Theoretical and Computational Chemistry

Working Paper

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

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Posted

Apr 02, 2018

10.26434/chemrxiv.5848113.v2

Analytical Chemistry

Working Paper

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

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

Catalysis

Working Paper

Combinatorial Alloying Improves Bismuth Vanadate Photoanodes via Reduced Monoclinic Distortion

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

Organic Chemistry

Working Paper

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

Guangbin Dong, Saiyong Pan, Sicong Chen

Posted

Apr 04, 2018

10.26434/chemrxiv.6081203.v1

Theoretical and Computational Chemistry

Working Paper

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

Aliza Rubenstein, Kristin Blacklock, Hai Nguyen, David Case, Sagar Khare

Posted

Apr 04, 2018

10.26434/chemrxiv.5314828.v2

Nanoscience

Working Paper

Tailoring Metal and Insulator Contributions in Plasmonic Perfect Absorber Metasurfaces

Yoshiaki Nishijima, Armandas Balcytis, Shin Naganuma, Gediminas Seniutinas, Saulius Juodkazis

Posted

Apr 05, 2018

10.26434/chemrxiv.6086084.v1

Analytical Chemistry

Working Paper

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

Emerald R. Tayor, Silvia Cavuoto, David M. Beal, Sophie Caujolle, Adrian Podoleanu, Christopher Serpell

Posted

Apr 05, 2018

10.26434/chemrxiv.6086531.v1

Theoretical and Computational Chemistry

Working Paper

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

Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda

Posted

Apr 05, 2018

10.26434/chemrxiv.6086294.v2

Biological and Medicinal Chemistry

Working Paper

A Photoactivatable α5β1-Specific Integrin Ligand

Roshna Vakkeel, Aleeza Farrukh, Aranzazu del Campo

Posted

Apr 06, 2018

10.26434/chemrxiv.6097688.v1

Physical Chemistry

Working Paper

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

Ivo Rietveld, Kangli Li, Gabin Gbabode, Gérard Coquerel, René Céolin

Posted

Apr 06, 2018

10.26434/chemrxiv.6100073.v1

Inorganic Chemistry

Working Paper

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

Akina Yoshizawa, Antonio Feula, Andrew G. Leach, Louise Male, John Fossey

Posted

Apr 06, 2018

10.26434/chemrxiv.6104054.v1

Analytical Chemistry

Working Paper

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

Alina Theisen, Rachelle Black, Davide Corinti, Jeff Brown, Bruno Bellina, Perdita Barran

Posted

Apr 06, 2018

10.26434/chemrxiv.6106112.v1

Biological and Medicinal Chemistry

Working Paper

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

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

Polymer Science

Working Paper

Bottom-up Evolution from Disks to High-Genus Polymersomes

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

Theoretical and Computational Chemistry

Working Paper

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

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Posted

Apr 09, 2018

10.26434/chemrxiv.6104804.v1

Organic Chemistry

Working Paper

Synthesis and Biological Evaluation of the Antimicrobial Natural Product Lipoxazolidinone A

Jonathan J. Mills, Kaylib R. Robinson, Troy E. Zehnder, Joshua G. Pierce

Posted

Apr 09, 2018

10.26434/chemrxiv.6103607.v1

Theoretical and Computational Chemistry

Working Paper

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

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

Materials Science

Working Paper

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

Julia Sun, Benjamin Almquist

Posted

Apr 12, 2018

10.26434/chemrxiv.6128237.v1

Theoretical and Computational Chemistry

Working Paper

STK: A Python Toolkit for Supramolecular Assembly

Lukas Turcani, Enrico Berardo, Kim Jelfs

Posted

Apr 12, 2018

10.26434/chemrxiv.6127826.v1

Theoretical and Computational Chemistry

Working Paper

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

Oscar Ventura, Kenneth Irving, Martina Kieninger

Posted

Apr 13, 2018

10.26434/chemrxiv.6135389.v1

Theoretical and Computational Chemistry

Working Paper

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

Tim Gould, Stefano Pittalis, Leeor Kronik

Posted

Apr 13, 2018

10.26434/chemrxiv.5802300.v2

Biological and Medicinal Chemistry

Working Paper

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

Fatima Sajadi, Christopher Rowley

Posted

Apr 13, 2018

10.26434/chemrxiv.6137474.v1

Materials Science

Working Paper

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

Catherine King, Max E. Easton, Robin D. Rogers

Posted

Apr 17, 2018

10.26434/chemrxiv.6146543.v1

Organic Chemistry

Working Paper

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

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

Biological and Medicinal Chemistry

Working Paper

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

Ishtiaque Ahammad

Posted

Apr 17, 2018

10.26434/chemrxiv.6144413.v2

Catalysis

Working Paper

Oxidase Catalysis via an Aerobically Generated Dess-Martin Periodinane Analogue

Asim Maity, Sung-Min Hyun, Alan Wortman, David Powers

Posted

Apr 18, 2018

10.26434/chemrxiv.6149276.v1

Biological and Medicinal Chemistry

Working Paper

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

Jonathan Fine, Rachel Lackner, Ram Samudrala, Gaurav Chopra

Posted

Apr 18, 2018

10.26434/chemrxiv.6148940.v1

Analytical Chemistry

Working Paper

Mobilising Ion Mobility Mass Spectrometry in a Synthetic Biology Analytics Workflow

Eleanor Sinclair, Katherine A. Hollywood, Cunyu Yan, Richard Blankley, Rainer Breitling, Perdita Barran

Posted

Apr 18, 2018

10.26434/chemrxiv.6149204.v1

Energy

Working Paper

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

Heyou Zhang, Shiming Zhang, Ying Wang, Jiaojiao Si, Yingting Chen, Lin Zhuang, Shengli Chen

Posted

Apr 19, 2018

10.26434/chemrxiv.6152435.v1

Inorganic Chemistry

Working Paper

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

alireza razaghi

Posted

Apr 19, 2018

10.26434/chemrxiv.6154757.v1

Physical Chemistry

Working Paper

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

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

Organometallic Chemistry

Working Paper

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

Toni A. Michaels, Justine Dell, Chip Nataro

Posted

Apr 19, 2018

10.26434/chemrxiv.6157451.v1

Organometallic Chemistry

Working Paper

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

Anthony P. Silvestri, James S. Oakdale

Posted

Apr 19, 2018

10.26434/chemrxiv.6157613.v1

Inorganic Chemistry

Working Paper

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

Konstantin Klyukin, Kevin Rosso, Vitaly Alexandrov

Posted

Apr 19, 2018

10.26434/chemrxiv.6157658.v1

Theoretical and Computational Chemistry

Working Paper

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

Mahmudulla Hassan, Daniel Castaneda Mogollon, Olac Fuentes, suman sirimulla

Posted

Apr 20, 2018

10.26434/chemrxiv.6159143.v1

Catalysis

Working Paper

Catalytic Asymmetric Synthesis of Geminal-Dicarboxylates

Nisha Mistry, Stephen P. Fletcher

Posted

Apr 20, 2018

10.26434/chemrxiv.6159335.v1

Theoretical and Computational Chemistry

Working Paper

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

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

Organometallic Chemistry

Working Paper

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

Jacob D. Porter, Eric Greve, Abdulmohsen Alsafran, Adam R. Benoit, Sergey V. Lindeman, Chris Dockendorff

Posted

Apr 20, 2018

10.26434/chemrxiv.6163430.v1

Physical Chemistry

Working Paper

Benchmark of ReaxFF Force Field for Subcritical and Supercritical Water

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

Biological and Medicinal Chemistry

Working Paper

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

Ishtiaque Ahammad

Posted

Apr 23, 2018

10.26434/chemrxiv.6167930.v1

Materials Science

Working Paper

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

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

Physical Chemistry

Working Paper

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

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

Biological and Medicinal Chemistry

Working Paper

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

Ishtiaque Ahammad

Posted

Apr 26, 2018

10.26434/chemrxiv.6185339.v1

Catalysis

Working Paper

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

Elisabeth Speckmeier, Patrick J. W. Fuchs, Kirsten Zeitler

Posted

Apr 26, 2018

10.26434/chemrxiv.6187232.v1

Inorganic Chemistry

Working Paper

Tuning the Electrochemical Potential of Perfunctionalized Dodecaborate Clusters Through Vertex Differentiation

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

Theoretical and Computational Chemistry

Working Paper

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

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Posted

Apr 27, 2018

10.26434/chemrxiv.6143732.v2

Physical Chemistry

Working Paper

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

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

Materials Science

Working Paper

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

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

Theoretical and Computational Chemistry

Working Paper

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

Florian Häse, Loic Roch, Alan Aspuru-Guzik

Posted

Apr 30, 2018

10.26434/chemrxiv.6195176.v1

Theoretical and Computational Chemistry

Working Paper

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

Nitai Sylvetsky, Gershom Martin

Posted

Apr 30, 2018

10.26434/chemrxiv.6199280.v1

Physical Chemistry

Working Paper

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Ernest Awoonor-Williams, Christopher Rowley

Posted

Apr 30, 2018

10.26434/chemrxiv.6199340.v1

Archive April 2018

The tetragonal elastic dipole Cr5+ in SrTiO3

Kinetic Solvent Effects in Organic Reactions

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

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

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

Combinatorial Alloying Improves Bismuth Vanadate Photoanodes via Reduced Monoclinic Distortion

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

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

Tailoring Metal and Insulator Contributions in Plasmonic Perfect Absorber Metasurfaces

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

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

A Photoactivatable α5β1-Specific Integrin Ligand

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

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

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

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

Bottom-up Evolution from Disks to High-Genus Polymersomes

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

Synthesis and Biological Evaluation of the Antimicrobial Natural Product Lipoxazolidinone A

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

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

STK: A Python Toolkit for Supramolecular Assembly

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

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

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

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

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

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

Oxidase Catalysis via an Aerobically Generated Dess-Martin Periodinane Analogue

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

Mobilising Ion Mobility Mass Spectrometry in a Synthetic Biology Analytics Workflow

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

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

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

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

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

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

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

Catalytic Asymmetric Synthesis of Geminal-Dicarboxylates

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

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

Benchmark of ReaxFF Force Field for Subcritical and Supercritical Water

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

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

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

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

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

Tuning the Electrochemical Potential of Perfunctionalized Dodecaborate Clusters Through Vertex Differentiation

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

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

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

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

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

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics