Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Exploring Drugbank in Virtual Reality Chemical Space

Daniel Probst, Jean-Louis Reymond

Posted

Aug 02, 2018

10.26434/chemrxiv.6629150.v2

Physical Chemistry

Working Paper

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

Michael Lucas, Aaron M. Thomas, Tao Yang, Ralf I. Kaiser, Alexander M. Mebel, Diptarka Hait, Martin Head-Gordon

Posted

Aug 02, 2018

10.26434/chemrxiv.6890807.v1

Organic Chemistry

Working Paper

Diverse Cyclopentenes via Enantioselective Cu-Catalyzed Desymmetrization

Reece Jacques, Robert D. C. Pullin, Stephen P. Fletcher

Posted

Aug 02, 2018

10.26434/chemrxiv.6894833.v1

Biological and Medicinal Chemistry

Working Paper

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

Mahendra Awale, Jean-Louis Reymond

Posted

Aug 02, 2018

10.26434/chemrxiv.6895646.v1

Inorganic Chemistry

Working Paper

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

James Pegg, Ashley E. Shields, Mark T. Storr, Andrew S. Wills, David Scanlon, Nora De Leeuw

Posted

Aug 06, 2018

10.26434/chemrxiv.6859940.v2

Biological and Medicinal Chemistry

Working Paper

Melanogenesis Using Tyrosinate (Not Tyrosinase)

Koen Vercruysse, Nahfisa Richardson

Posted

Aug 07, 2018

10.26434/chemrxiv.6936653.v1

Organic Chemistry

Working Paper

Cyclic Hypervalent Iodine Reagents for Azidation: Safer Reagents and Photoredox Catalyzed Ring Expansion

Sebastien Alazet, Johannes preindl, raphael simonet davin, Stefano Nicolai, Annik Nanchen, Thierry Meyer, Jerome Waser

Posted

Aug 09, 2018

10.26434/chemrxiv.6946058.v1

Physical Chemistry

Working Paper

Crosslinked Ionomer Gel Separators for Polysulfide Shuttle Mitigation in Magnesium-Sulfur Batteries: Elucidation of Structure-Property Relationships

Hunter O. Ford, Laura C. Merrill, Peng He, Sunil P. Upadhyay, Jennifer Schaefer

Posted

Aug 09, 2018

10.26434/chemrxiv.6948209.v1

Energy

Working Paper

A 3D Network of Graphene/Silicon/Graphene Sandwich Sheets as Anode for Li-Ion Battery

Zhijun Feng, Ang Fu, Lun Chen, Chenhui Huang, Fei Pei, Yanling He, Fang Xiaoliang, Qu Baihua, Chen Xinyi, Alan Man Ching Ng, Jingqin Cui

Posted

Aug 10, 2018

10.26434/chemrxiv.6948875.v1

Analytical Chemistry

Working Paper

Understanding the Role of AgNO3 Concentration and Seed Morphology to Achieve Tunable Shape Control in Gold Nanostars

Supriya Atta, Laura Fabris

Posted

Aug 10, 2018

10.26434/chemrxiv.6949934.v1

Materials Science

Working Paper

Theoretical Design of Yttrium Oxyhydrides: Remarkable Richness of Phase Diagram

Aleksandr Pishtshev, Evgenii Strugovshchikov, Smagul Karazhanov

Posted

Aug 10, 2018

10.26434/chemrxiv.6950138.v1

Materials Science

Working Paper

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim Jelfs

Posted

Aug 10, 2018

10.26434/chemrxiv.6954557.v1

Physical Chemistry

Working Paper

A theory of reactant-stationary kinetics for a mechanism of zymogen activation

Justin Eilertsen, Wylie Stroberg, Santiago Schnell

Posted

Aug 10, 2018

10.26434/chemrxiv.5631169.v4

Polymer Science

Working Paper

Tuning the Collapse Transition of Weakly Charged Polymers by Ion-Specific Screening and Adsorption

Richard Chudoba, Jan Heyda, Joachim Dzubiella

Posted

Aug 10, 2018

10.26434/chemrxiv.6954860.v1

Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

Philipp-Maximilian Jacob, Alexei Lapkin

Posted

Aug 10, 2018

10.26434/chemrxiv.6954908.v1

Inorganic Chemistry

Working Paper

Scandium Alkyl and Hydride Complexes Supported by a Pentadentate Diborate Ligand: Reactions with CO2 and N2O

Warren Piers, Daniel W. Beh, Iker del Rosal, Maron Laurent, Benjamin S. Gelfand, Chris Gendy, Jian-Bin Li

Posted

Aug 13, 2018

10.26434/chemrxiv.6957221.v1

Physical Chemistry

Working Paper

A Closed Loop Discovery Robot Driven by a Curiosity Algorithm Discovers Proto-Cells That Show Complex and Emergent Behaviours

Jonathan Grizou, Laurie J. Points, Abhishek Sharma, Leroy Cronin

Posted

Aug 13, 2018

10.26434/chemrxiv.6958334.v1

Organic Chemistry

Working Paper

Highly Enantioselective Hiyama Cross-Coupling via Rh-Catalyzed Allylic Arylation of Racemic Allyl Chlorides

Jesus Gonzalez, Philipp Schäfer, Stephen P. Fletcher

Posted

Aug 13, 2018

10.26434/chemrxiv.6960404.v1

Analytical Chemistry

Working Paper

Environmental Control Programs the Emergence of Distinct Product Ensembles from Unconstrained Chemical Reaction Networks

Andrew J. Surman,, Marc Rodriguez Garcia, Yousef Abul-Haija, Geoffrey Cooper, Piotr S. Gromski, Rebecca Turk-MacLeod, Margaret Mullin, Cole Mathis, Sara Walker, Leroy Cronin

Posted

Aug 14, 2018

10.26434/chemrxiv.6962813.v1

Catalysis

Working Paper

Dissolution and Performing Homogeneous Photocatalysis of Polymeric Carbon Nitride

Chaofeng Huang, Jing Wen, Yanfei Shen, Fei He, Li Mi, Ziyu Gan, Jin Ma, Songqin Liu, Haibo Ma, Yuanjian Zhang

Posted

Aug 14, 2018

10.26434/chemrxiv.6959627.v1

Catalysis

Working Paper

Green Hydrosilylation of Olefins

Valerica Pandarus,, Rosaria Ciriminna, Geneviève Gingras, François Béland, Serge Kaliaguine, Mario Pagliaro

Posted

Aug 15, 2018

10.26434/chemrxiv.6965294.v1

Physical Chemistry

Working Paper

Probable Cause for the Superconductor‐like Properties of Alkane-wetted Graphite and Single-layer Graphene Above Room Temperature Under Ambient Pressure

mike whangbo

Posted

Aug 15, 2018

10.26434/chemrxiv.6969233.v1

Theoretical and Computational Chemistry

Working Paper

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars-Anders Carlson, Ola Engkvist, Hongming Chen

Posted

Aug 15, 2018

10.26434/chemrxiv.6969584.v1

Theoretical and Computational Chemistry

Working Paper

Blinded Predictions of Standard Binding Free Energies: Lessons Learned from the SAMPL6 Challenge

Michail Papadourakis, Stefano Bosisio, Julien Michel

Posted

Aug 16, 2018

10.26434/chemrxiv.6406442.v2

Biological and Medicinal Chemistry

Working Paper

Integrated Synthesis of Nucleotide and Nucleosides Directed by Amino Acids

Irene Suárez-Marina, Rebecca Turk-MacLeod, Yousef Abul-Haija, Piotr S. Gromski, Geoffrey Cooper, Leroy Cronin

Posted

Aug 16, 2018

10.26434/chemrxiv.6972785.v1

Materials Science

Working Paper

Faraday-Cage Screening Reveals Intrinsic Aspects of the van der Waals Attraction

Musen Li, Jeffrey R. Reimers, John F. Dobson, Tim Gould

Posted

Aug 17, 2018

10.26434/chemrxiv.6615509.v2

Catalysis

Working Paper

Exploring Discharged Dry Cell as an Electrocatalyst for Oxygen Evolution Reaction

Esakki Karthik, sanjit Mondal, Lipipushpa Sahoo, Ujjal K. Gautam

Posted

Aug 17, 2018

10.26434/chemrxiv.6935789.v2

Physical Chemistry

Working Paper

A kinetic analysis of coupled (or auxiliary) enzyme reactions

Justin Eilertsen, Santiago Schnell

Posted

Aug 20, 2018

10.26434/chemrxiv.5746065.v3

Materials Science

Working Paper

Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

Sherif Tawfik, Olexandr Isayev, Catherine Stampfl, Joseph Shapter, David Winkler, Michael J. Ford

Posted

Aug 20, 2018

10.26434/chemrxiv.6254756.v4

Organic Chemistry

Working Paper

Isonitriles as Stereoelectronic Chameleons: The Donor-Acceptor Dichotomy in Radical Additions

Gabriel dos Passos Gomes, Yulia Loginova, Sergei Vatsadze, Igor Alabugin

Posted

Aug 20, 2018

10.26434/chemrxiv.6983696.v1

Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Posted

Aug 21, 2018

10.26434/chemrxiv.6987074.v1

Theoretical and Computational Chemistry

Working Paper

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

Eric Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky

Posted

Aug 21, 2018

10.26434/chemrxiv.6889160.v1

Materials Science

Working Paper

Decoration of Cellulose Nanowhiskers with Iron Oxide Nanoparticles

Lyufei Chen, Shruti Sharma, Richard Darienzo, Rina Tannenbaum

Posted

Aug 21, 2018

10.26434/chemrxiv.6987461.v1

Materials Science

Working Paper

Highly Fluorescent Au25-xAgx Nanoclusters Protected with Poly(ethylene glycol) - and Zwitterion-Modified Thiolate Ligands

Dinesh Mishra, Sisi Wang, Zhicheng Jin, Eric Lochner, Hedi Mattoussi

Posted

Aug 21, 2018

10.26434/chemrxiv.6987479.v1

Inorganic Chemistry

Working Paper

Should External Heavy-Atom Effects be Expected in Transition Metal Complexes?

Justin Lomont, Son Nguyen, Charles Harris

Posted

Aug 21, 2018

10.26434/chemrxiv.6987605.v1

Theoretical and Computational Chemistry

Working Paper

The Needle in the Haystack for Theory of High Temperature Superconductivity: Negative Nuclear Magnetic Moments

Reginald Little

Posted

Aug 21, 2018

10.26434/chemrxiv.6987719.v1

Organometallic Chemistry

Working Paper

Mechanistic Studies of Cyclopentadienyl Ring-Slippage: A TRIR and DFT Study via Photolysis of (η1-C5Cl5)Mn(CO)5

Justin Lomont, Son Nguyen, Charles Harris

Posted

Aug 22, 2018

10.26434/chemrxiv.6990359.v1

Organometallic Chemistry

Working Paper

Primary Photochemical Dynamics of a Triply-Bonded Metal Carbonyl Dimer Probed Via Ultrafast Infrared Spectroscopy

Justin Lomont, Son Nguyen, Charles Harris

Posted

Aug 22, 2018

10.26434/chemrxiv.6990374.v1

Inorganic Chemistry

Working Paper

Implementation of Slow Magnetic Relaxation in a SIM-MOF Through a Structural Rearrangement

Guillermo Minguez Espallargas, Javier Castells-Gil, Carlos Marti-Gastaldo, Jose J. Baldovi

Posted

Aug 22, 2018

10.26434/chemrxiv.6993521.v1

Catalysis

Working Paper

Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes

Zhenzhuo Lan, Shaama Mallikarjun Sharada

Posted

Aug 22, 2018

10.26434/chemrxiv.6993404.v1

Theoretical and Computational Chemistry

Working Paper

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Daniel P. Tabor, Rafael Gomez-Bombarelli, Liuchuan Tong, Roy G. Gordon, Michael J. Aziz, Alan Aspuru-Guzik

Posted

Aug 22, 2018

10.26434/chemrxiv.6990053.v2

Inorganic Chemistry

Working Paper

Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

Justin K. Kirkland, Shahriar N. Khan, Bryan Casale, Evangelos Miliordos, Konstantinos Vogiatzis

Posted

Aug 22, 2018

10.26434/chemrxiv.6998048.v1

Theoretical and Computational Chemistry

Working Paper

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Marc E. Segovia, Oscar Ventura

Posted

Aug 24, 2018

10.26434/chemrxiv.6176849.v2

Organometallic Chemistry

Working Paper

Redox–state Dependent Activation of Silanes and Ammonia with Reverse Polarity (PCcarbeneP)Ni Complexes: Electrophilic vs. Nucleophilic Carbenes

Warren Piers, Etienne A. LaPierre, Chris Gendy

Posted

Aug 24, 2018

10.26434/chemrxiv.6998441.v1

Earth, Space, and Environmental Chemistry

Working Paper

Re-Designing Hazardous Chemicals with Target-Specific Toxicities by Learning from Structure-Based Drug Design

Traci Clymer, Vanessa Vargas, Eric Corcoran, Robin Kleinberg, Jakub Kostal

Posted

Aug 24, 2018

10.26434/chemrxiv.7001054.v2

Physical Chemistry

Working Paper

The Pole Structure of the Dynamical Polarizability Tensor in Equation-of-Motion Coupled-Cluster Theory

Kaushik Nanda, Anna Krylov, Jürgen Gauss

Posted

Aug 27, 2018

10.26434/chemrxiv.7011560.v1

Physical Chemistry

Working Paper

The Role of the Chemical Shift Difference in a Two-Site Exchange Model Under an On-Resonance Spin-Lock RF Field

Jae-Seung Lee, Alexej Jerschow, Ravinder Regatte

Posted

Aug 27, 2018

10.26434/chemrxiv.7011707.v1

Theoretical and Computational Chemistry

Working Paper

High-Throughput Screening of Metal–organic Frameworks for Macroscale Heteroepitaxial Alignment

Andrew Tarzia, Masahide Takahashi, Paolo Falcaro, Aaron Thornton, Christian Doonan, David Huang

Posted

Aug 27, 2018

10.26434/chemrxiv.7012007.v1

Organometallic Chemistry

Working Paper

Enantioselective Multi-Component Cyclopropane Synthesis Enabled by Cu-Catalyzed Cyclopropene Carbometallation with Organoboron Reagent

Zhanyu Li, Mengru Zhang, Yu Zhang, Shuang Liu, Jinbo Zhao, Qian Zhang

Posted

Aug 28, 2018

10.26434/chemrxiv.7011548.v1

Theoretical and Computational Chemistry

Working Paper

D+: Software for High-Resolution Hierarchical Modeling of Solution X-Ray Scattering from Complex Structures

Avi Ginsburg, Tal Ben-Nun, Roi Asor, Asaf Shemesh, Leah Fink, Roee Tekoah, Yehonatan Levartovsky, Daniel Khaykelson, Uri Raviv

Posted

Aug 28, 2018

10.26434/chemrxiv.7012622.v1

Chemical Education

Working Paper

Chemistry Education Fostering Creativity in the Digital Era

Mario Pagliaro

Posted

Aug 28, 2018

10.26434/chemrxiv.7013009.v1

Inorganic Chemistry

Working Paper

An Analysis of the Effect of the Zirconium Precursor of MOF-808 on Its Thermal, Structural, and Surface Properties

Carolina Ardila-Suárez, Jhonatan Rodriguez-Pereira, Víctor Gabriel Baldovino Medrano, Gustavo E Ramírez-Caballero

Posted

Aug 28, 2018

10.26434/chemrxiv.7015451.v2

Biological and Medicinal Chemistry

Working Paper

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Walker M. Jones, Aaron G. Davis, R. Hunter Wilson, Katherine L. Elliott, Isaiah Sumner

Posted

Aug 29, 2018

10.26434/chemrxiv.7019579.v1

Materials Science

Working Paper

Continuous Synthesis of Doped Layered Double Hydroxides in a Meso-Scale Flow Reactor

Polina Yaseneva, Nan An, Matt Finn, Nicholas Tidemann, Nicholas Jose, Adelina Voutchkova-Kostal, Alexei Lapkin

Posted

Aug 29, 2018

10.26434/chemrxiv.7017482.v1

Physical Chemistry

Working Paper

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

Daniel R. Moberg, Peter J. Sharp, Paesani Lab

Posted

Aug 29, 2018

10.26434/chemrxiv.7021355.v1

Archive August 2018

Exploring Drugbank in Virtual Reality Chemical Space

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

Diverse Cyclopentenes via Enantioselective Cu-Catalyzed Desymmetrization

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

Melanogenesis Using Tyrosinate (Not Tyrosinase)

Cyclic Hypervalent Iodine Reagents for Azidation: Safer Reagents and Photoredox Catalyzed Ring Expansion

Crosslinked Ionomer Gel Separators for Polysulfide Shuttle Mitigation in Magnesium-Sulfur Batteries: Elucidation of Structure-Property Relationships

A 3D Network of Graphene/Silicon/Graphene Sandwich Sheets as Anode for Li-Ion Battery

Understanding the Role of AgNO3 Concentration and Seed Morphology to Achieve Tunable Shape Control in Gold Nanostars

Theoretical Design of Yttrium Oxyhydrides: Remarkable Richness of Phase Diagram

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

A theory of reactant-stationary kinetics for a mechanism of zymogen activation

Tuning the Collapse Transition of Weakly Charged Polymers by Ion-Specific Screening and Adsorption

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

Scandium Alkyl and Hydride Complexes Supported by a Pentadentate Diborate Ligand: Reactions with CO2 and N2O

A Closed Loop Discovery Robot Driven by a Curiosity Algorithm Discovers Proto-Cells That Show Complex and Emergent Behaviours

Highly Enantioselective Hiyama Cross-Coupling via Rh-Catalyzed Allylic Arylation of Racemic Allyl Chlorides

Environmental Control Programs the Emergence of Distinct Product Ensembles from Unconstrained Chemical Reaction Networks

Dissolution and Performing Homogeneous Photocatalysis of Polymeric Carbon Nitride

Green Hydrosilylation of Olefins

Probable Cause for the Superconductor‐like Properties of Alkane-wetted Graphite and Single-layer Graphene Above Room Temperature Under Ambient Pressure

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Blinded Predictions of Standard Binding Free Energies: Lessons Learned from the SAMPL6 Challenge

Integrated Synthesis of Nucleotide and Nucleosides Directed by Amino Acids

Faraday-Cage Screening Reveals Intrinsic Aspects of the van der Waals Attraction

Exploring Discharged Dry Cell as an Electrocatalyst for Oxygen Evolution Reaction

A kinetic analysis of coupled (or auxiliary) enzyme reactions

Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

Isonitriles as Stereoelectronic Chameleons: The Donor-Acceptor Dichotomy in Radical Additions

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

Decoration of Cellulose Nanowhiskers with Iron Oxide Nanoparticles

Highly Fluorescent Au25-xAgx Nanoclusters Protected with Poly(ethylene glycol) - and Zwitterion-Modified Thiolate Ligands

Should External Heavy-Atom Effects be Expected in Transition Metal Complexes?

The Needle in the Haystack for Theory of High Temperature Superconductivity: Negative Nuclear Magnetic Moments

Mechanistic Studies of Cyclopentadienyl Ring-Slippage: A TRIR and DFT Study via Photolysis of (η1-C5Cl5)Mn(CO)5

Primary Photochemical Dynamics of a Triply-Bonded Metal Carbonyl Dimer Probed Via Ultrafast Infrared Spectroscopy

Implementation of Slow Magnetic Relaxation in a SIM-MOF Through a Structural Rearrangement

Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Redox–state Dependent Activation of Silanes and Ammonia with Reverse Polarity (PCcarbeneP)Ni Complexes: Electrophilic vs. Nucleophilic Carbenes

Re-Designing Hazardous Chemicals with Target-Specific Toxicities by Learning from Structure-Based Drug Design

The Pole Structure of the Dynamical Polarizability Tensor in Equation-of-Motion Coupled-Cluster Theory

The Role of the Chemical Shift Difference in a Two-Site Exchange Model Under an On-Resonance Spin-Lock RF Field

High-Throughput Screening of Metal–organic Frameworks for Macroscale Heteroepitaxial Alignment

Enantioselective Multi-Component Cyclopropane Synthesis Enabled by Cu-Catalyzed Cyclopropene Carbometallation with Organoboron Reagent

D+: Software for High-Resolution Hierarchical Modeling of Solution X-Ray Scattering from Complex Structures

Chemistry Education Fostering Creativity in the Digital Era

An Analysis of the Effect of the Zirconium Precursor of MOF-808 on Its Thermal, Structural, and Surface Properties

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Continuous Synthesis of Doped Layered Double Hydroxides in a Meso-Scale Flow Reactor

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases