Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Design and Evaluation of Heterobivalent PAR1–PAR2 Ligands as Antagonists of Calcium Mobilization

Mark W. Majewski, Disha M. Gandhi, Ricardo Rosas, Chris Dockendorff

Posted

Jun 04, 2018

10.26434/chemrxiv.6394430.v1

Theoretical and Computational Chemistry

Working Paper

Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software

Hannes H. Loeffler, Stefano Bosisio, Guilherme Duarte Ramos Matos, Donghyuk Suh, Benoît Roux, David L. Mobley, Julien Michel

Posted

Jun 04, 2018

10.26434/chemrxiv.6402425.v1

Organic Chemistry

Working Paper

A One-Pot Chemoenzymatic Synthesis of (2S,4R)-4-Methylproline Enables the First Total Synthesis of Antiviral Lipopeptide Cavinafungin B

Christian R. Zwick, Hans Renata

Posted

Jun 04, 2018

10.26434/chemrxiv.6405761.v1

Biological and Medicinal Chemistry

Working Paper

Fe-N-C Artificial Enzyme: Activation of Oxygen for Dehydrogenation and Monoxygenation of Organic Substrates under Mild Condition and Cancer Therapeutic Application

Fei He, Li Mi, Yanfei Shen, Toshiyuki Mori, Songqin Liu, Yuanjian Zhang

Posted

Jun 04, 2018

10.26434/chemrxiv.6427643.v1

Materials Science

Working Paper

Local Deformation of Glasses Is Mediated by Rigidity Fluctuation and Granularity

Omar Benzine, Sebastian Bruns, Zhiwen Pan, Karsten Durst, Lothar Wondraczek

Posted

Jun 04, 2018

10.26434/chemrxiv.6397115.v1

Polymer Science

Working Paper

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

Mohammad Atif Faiz Afzal, Jarod M. Younker, George Rodriguez

Posted

Jun 05, 2018

10.26434/chemrxiv.6406886.v1

Materials Science

Working Paper

Solvent-Ligand Interactions in Colloidal Nanocrystals

Jonathan De Roo, Nuri Yazdani, Emile Drijvers, Alessandro Lauria, Jorick Maes, Isabel Van Driessche, Markus Niederberger, Vanessa Wood, José C. Martins, Ivan Infante, Zeger Hens

Posted

Jun 06, 2018

10.26434/chemrxiv.6447884.v1

Biological and Medicinal Chemistry

Working Paper

Cell-Specific Chemical Delivery Using a Selective Nitroreductase–Nitroaryl Pair

Todd D. Gruber, Chithra Krishnamurthy, Jonathan B. Grimm, Michael R. Tadross, Laura M. Wysocki, Zev J. Gartner, Luke D. Lavis

Posted

Jun 06, 2018

10.26434/chemrxiv.6447683.v1

Theoretical and Computational Chemistry

Working Paper

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Evan T. Walters, Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Posted

Jun 06, 2018

10.26434/chemrxiv.6024410.v2

Biological and Medicinal Chemistry

Working Paper

Microfluidic Quantification of Yeast Surface Adhesion

Kristina Reinmets, Amin Dehkharghani, Jeffrey S. Guasto, Stephen Fuchs

Posted

Jun 07, 2018

10.26434/chemrxiv.6446432.v1

Physical Chemistry

Working Paper

Insights into the Structural Dynamics of PLGA at Terahertz Frequencies

Talia A. Shmool, J. Axel Zeitler

Posted

Jun 07, 2018

10.26434/chemrxiv.6450545.v1

Catalysis

Working Paper

DFT-Assisted Design and Evaluation of Bifunctional Amine/Pyridine- Oxazoline Metal Catalysts for Additions of Ketones to Unactivated Alkenes and Alkynes

Eric Greve, Jacob D. Porter, Chris Dockendorff

Posted

Jun 08, 2018

10.26434/chemrxiv.6394478.v1

Energy

Working Paper

First Principles Insights into Amorphous Mg2Sn Alloy Anode for Mg-ion Batteries

Majid Mortazavi, Edmund Soon, Nikhil V. Medhekar

Posted

Jun 08, 2018

10.26434/chemrxiv.6462887.v1

Catalysis

Working Paper

Rapid, Non-Toxic Synthesis of Beta Zeolites

Felix Hemmann, Jonathan Hackebeil, Andreas Lißner, Florian Mertens

Posted

Jun 11, 2018

10.26434/chemrxiv.6432155.v1

Theoretical and Computational Chemistry

Working Paper

A simple model for halogen bonds

Robert A. Shaw, Grant Hill

Posted

Jun 11, 2018

10.26434/chemrxiv.6474038.v1

Materials Science

Working Paper

Adsorption and Diffusion of Na+, Cs+ and Ca+2 Ions in C-S-H and C-a-S-H Nanopores

Eduardo Duque-Redondo, Kazuo Yamada, Iñigo Lopez Arbeloa, Hegoi Manzano

Posted

Jun 12, 2018

10.26434/chemrxiv.6476510.v1

Inorganic Chemistry

Working Paper

Solid State Analysis and Theoretical Explorations on Polymorphic and Hydrate Forms of p-Hydroxybenzaldehyde Isonicotinichydrazone: Effect of Additives on Polymorphic Crystallization

Lincy Tom, Victoria A. Smolenski, Jerry P. Jasinski, M.R. Prathapachandra Kurup

Posted

Jun 12, 2018

10.26434/chemrxiv.6489425.v1

Analytical Chemistry

Working Paper

Evaluation of a New Vocus Reagent-Ion Source and Focusing Ion-Molecule Reactor for use in Proton-Transfer-Reaction Mass Spectrometry

Jordan Krechmer, Felipe D. Lopez-Hilfiker, Abigail R. Koss, Manuel A. Hutterli, Carsten Stoermer, Benjamin L. Deming, Joel R. Kimmel, Carsten Warneke, Rupert Holzinger, John T. Jayne, Douglas R. Worsnop, Katrin Fuhrer, Marc Gonin, Joost de Gouw

Posted

Jun 13, 2018

10.26434/chemrxiv.6502652.v1

Catalysis

Working Paper

From Amines to Alkynes – Lighting the Way

Dorota Gryko, Michał Ociepa, Joanna Turkowska

Posted

Jun 14, 2018

10.26434/chemrxiv.6510125.v1

Materials Science

Working Paper

Simple Preparation of Cellulosic Lightweight Materials from Eucalyptus Pulp

Elisa S. Ferreira, Camila Alves Rezende

Posted

Jun 14, 2018

10.26434/chemrxiv.6483830.v1

Physical Chemistry

Working Paper

Non-Radiative Transitions in Metal-Free Octaethylporphyrin and 2-Nitrofluorene Donor-Acceptor System

Mihir Ghosh, Shivraj, B. Siddlingeshwar, Anup Thomas, Subrata Sinha

Posted

Jun 14, 2018

10.26434/chemrxiv.6530570.v1

Inorganic Chemistry

Working Paper

Post-synthetic ligand exchange in zirconium-based metal-organic frameworks: beware of the defects!

Marco Taddei, Russell J. Wakeham, Athanasios Koutsianos, Enrico Andreoli, Andrew R. Barron

Posted

Jun 14, 2018

10.26434/chemrxiv.5590876.v3

Theoretical and Computational Chemistry

Working Paper

Does the Exchange-Correlation Kernel ƒxc Have a Very Long-Ranged Dependence on the Groundstate Electron Density?

John F. Dobson, Janos G. Angyan, Tim Gould

Posted

Jun 15, 2018

10.26434/chemrxiv.6519764.v1

Catalysis

Working Paper

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim Jelfs, Martijn Zwijnenburg

Posted

Jun 18, 2018

10.26434/chemrxiv.6181841.v2

Organic Chemistry

Working Paper

Elucidating the Role of Isotopically Chiral Initiators in the Soai Asymmetric Autocatalytic Reaction

Neil Hawbaker, Donna Blackmond

Posted

Jun 18, 2018

10.26434/chemrxiv.5787984.v2

Polymer Science

Working Paper

Enzymatic degradation of poly(butylene succinate) copolyesters synthesized with the use of Candida antarctica lipase B

Aleksandra Wcislek, Agueda Sonseca Olalla, Andrew McClain, Agnieszka Piegat, Peter Sobolewski, Judit E. Puskas, Miroslawa El Fray

Posted

Jun 20, 2018

10.26434/chemrxiv.6377555.v3

Catalysis

Working Paper

Practical Intermolecular Hydroarylation of Terminal Alkenes via Reductive Heck Coupling

John A. Gurak, Keary M. Engle

Posted

Jun 20, 2018

10.26434/chemrxiv.6619223.v1

Materials Science

Working Paper

What Conformational Isomerism and Auxetics Typify Crystalline Cellulose?

Akwasi Asamoah

Posted

Jun 21, 2018

10.26434/chemrxiv.6634004.v1

Theoretical and Computational Chemistry

Working Paper

Discovering a Transferable Charge Assignment Model Using Machine Learning

Andrew E. Sifain, Nicholas Lubbers, Benjamin T. Nebgen, Justin S. Smith, Andrey Y. Lokhov, Olexandr Isayev, Adrian E. Roitberg, Kipton Barros, Sergei Tretiak

Posted

Jun 22, 2018

10.26434/chemrxiv.6638981.v1

Theoretical and Computational Chemistry

Working Paper

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Dmitrij Rappoport, Alan Aspuru-Guzik

Posted

Jun 22, 2018

10.26434/chemrxiv.6649565.v1

Organometallic Chemistry

Working Paper

Palladium-Catalyzed Asymmetric Annulation Between Aryl Iodides and Racemic Epoxides Using a Chiral Norbornene Cocatalyst

Guangbin Dong, Renhe Li

Posted

Jun 22, 2018

10.26434/chemrxiv.6635312.v1

Catalysis

Working Paper

Solar Electrochemical Thermal Process (STEP) Ammonia: Optimization of the Electrolysis Conditions

Fang-Fang Li, Richa Singhal, Jiawen Ren, Marcus Johnson, Matthew Lefler, Stuart Licht

Posted

Jun 25, 2018

10.26434/chemrxiv.6667496.v1

Polymer Science

Working Paper

Reactive Nanopattern in a Triple Structured Bio-Inspired Honeycomb Film as a Clickable Platform

Pierre Marcasuzaa, Samuel Pearson, Karell Bosson, Laurence Pessoni, Jean-Charles Dupin, Laurent Billon

Posted

Jun 25, 2018

10.26434/chemrxiv.6668189.v1

Organic Chemistry

Working Paper

Fine-Tuning Electronic Properties of Luminescent Pt(II) Complexes via Vertex-Differentiated Coordination of Sterically Invariant Carborane-Based Ligands

Kent O. Kirlikovali, Jonathan C. Axtell, Kierstyn Anderson, Peter I. Djurovich, Arnold L. Rheingold, Alexander Spokoyny

Posted

Jun 26, 2018

10.26434/chemrxiv.6670739.v1

Biological and Medicinal Chemistry

Working Paper

Light- or Dark-Colored, L-DOPA-Based Melanins

Koen Vercruysse, Margaret M. Whalen

Posted

Jun 26, 2018

10.26434/chemrxiv.6668996.v1

Materials Science

Working Paper

Boehmite Nanofibers as a Dispersant for Nanotubes in an Aqueous Sol

Gen Hayase

Posted

Jun 26, 2018

10.26434/chemrxiv.6652955.v2

Physical Chemistry

Working Paper

Cs Retention and Diffusion in C-S-H at Different Ca/Si Ratios

Eduardo Duque-Redondo, Kazuo Yamada, Iñigo López-Arbeloa, Hegoi Manzano

Posted

Jun 26, 2018

10.26434/chemrxiv.6683010.v1

Catalysis

Working Paper

Decarboxylation Reactions in a Photocatalytic Microchip

Kenji Katayama, Momona Seki, Kayoko Tokumitsu, Woon Yong Sohn

Posted

Jun 26, 2018

10.26434/chemrxiv.6683045.v1

Physical Chemistry

Working Paper

Distinctive Diffusion Regimes of Organic Molecules in Clays: (De)coupled Motion with Water

Eduardo Duque-Redondo, Iñigo López-Arbeloa, Hegoi Manzano

Posted

Jun 26, 2018

10.26434/chemrxiv.6683048.v1

Organometallic Chemistry

Working Paper

Divergent Reactivity of CO2 and CO and Related Substrates at the Nickel Carbon Double Bond of (PCcarbeneP)Ni(II) Pincer Complexes

Etienne A. LaPierre, Warren Piers, Chris Gendy

Posted

Jun 27, 2018

10.26434/chemrxiv.6686585.v1

Organic Chemistry

Working Paper

Relationships Between Step and Cumulative PMI and E-factors: Implications on Estimating Material Efficiency With Respect to Charting Synthesis Optimization Strategies

John Andraos

Posted

Jun 27, 2018

10.26434/chemrxiv.6686729.v1

Theoretical and Computational Chemistry

Working Paper

Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

Jimmy C. Kromann, Casper Steinmann, Jan Halborg Jensen

Posted

Jun 27, 2018

10.26434/chemrxiv.6708554.v1

Inorganic Chemistry

Working Paper

Pressure Promoted Low-Temperature Melting of Metal-Organic Frameworks

Remo N. Widmer, Giulio I. Lampronti, Simone Anzellini, Romain Gaillac, Stefan Farsang, Chao Zhou, Ana M. Belenguer, Hannah Palmer, Annette K. Kleppe, Michael T. Wharmby, Simon A. T. Redfern, François-Xavier Coudert, Simon G. MacLeod, Thomas Bennett

Posted

Jun 28, 2018

10.26434/chemrxiv.6541190.v3

Analytical Chemistry

Working Paper

A Simple Algorithm for Despiking Raman Spectra

Darren Whitaker, Kevin Hayes

Posted

Jun 29, 2018

10.26434/chemrxiv.5993011.v2

Analytical Chemistry

Working Paper

Investigation of Polyoxometalate-(Poly)pyrrole Heterogeneous Nanostructures as Cathodes for Rechargeable Magnesium-Ion Batteries

Hakeem K. Henry, Sang Bok Lee

Posted

Jun 29, 2018

10.26434/chemrxiv.6716012.v1

Biological and Medicinal Chemistry

Working Paper

Biomimetic Extracellular Vesicles Embedded with Black Phosphorus for Molecular Recognition-Guided Biomineralization

Yingqian Wang, Xiaoxia Hu, Lingling Zhang, Chunli Zhu, Jie Wang, Yingxue Li, Yulan Wang, Can Wang, Yufeng Zhang, Quan Yuan

Posted

Jun 29, 2018

10.26434/chemrxiv.6721553.v1

Materials Science

Working Paper

Metal-Organic Framework Glasses with Permanent Accessible Porosity

Chao Zhou, Louis Longley, Andraz Krajnc, Glen J. Smales, Ang Qiao, Ilknur Erucar, Cara M. Doherty, Aaron W. Thornton, Anita J. Hill, Christopher W. Ashling, Omid T. Qazvini, Seok June Lee, Philip A. Chater, Nicholas J. Terrill, Andrew J. Smith, Yuanzheng Yue, Gregor Mali, David A. Keen, Shane G. Telfer, Thomas D. Bennett

Posted

Jun 29, 2018

10.26434/chemrxiv.6723473.v1

Archive June 2018

Design and Evaluation of Heterobivalent PAR1–PAR2 Ligands as Antagonists of Calcium Mobilization

Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software

A One-Pot Chemoenzymatic Synthesis of (2S,4R)-4-Methylproline Enables the First Total Synthesis of Antiviral Lipopeptide Cavinafungin B

Fe-N-C Artificial Enzyme: Activation of Oxygen for Dehydrogenation and Monoxygenation of Organic Substrates under Mild Condition and Cancer Therapeutic Application

Local Deformation of Glasses Is Mediated by Rigidity Fluctuation and Granularity

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

Solvent-Ligand Interactions in Colloidal Nanocrystals

Cell-Specific Chemical Delivery Using a Selective Nitroreductase–Nitroaryl Pair

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Microfluidic Quantification of Yeast Surface Adhesion

Insights into the Structural Dynamics of PLGA at Terahertz Frequencies

DFT-Assisted Design and Evaluation of Bifunctional Amine/Pyridine- Oxazoline Metal Catalysts for Additions of Ketones to Unactivated Alkenes and Alkynes

First Principles Insights into Amorphous Mg2Sn Alloy Anode for Mg-ion Batteries

Rapid, Non-Toxic Synthesis of Beta Zeolites

A simple model for halogen bonds

Adsorption and Diffusion of Na+, Cs+ and Ca+2 Ions in C-S-H and C-a-S-H Nanopores

Solid State Analysis and Theoretical Explorations on Polymorphic and Hydrate Forms of p-Hydroxybenzaldehyde Isonicotinichydrazone: Effect of Additives on Polymorphic Crystallization

Evaluation of a New Vocus Reagent-Ion Source and Focusing Ion-Molecule Reactor for use in Proton-Transfer-Reaction Mass Spectrometry

From Amines to Alkynes – Lighting the Way

Simple Preparation of Cellulosic Lightweight Materials from Eucalyptus Pulp

Non-Radiative Transitions in Metal-Free Octaethylporphyrin and 2-Nitrofluorene Donor-Acceptor System

Post-synthetic ligand exchange in zirconium-based metal-organic frameworks: beware of the defects!

Does the Exchange-Correlation Kernel ƒxc Have a Very Long-Ranged Dependence on the Groundstate Electron Density?

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Elucidating the Role of Isotopically Chiral Initiators in the Soai Asymmetric Autocatalytic Reaction

Enzymatic degradation of poly(butylene succinate) copolyesters synthesized with the use of Candida antarctica lipase B

Practical Intermolecular Hydroarylation of Terminal Alkenes via Reductive Heck Coupling

What Conformational Isomerism and Auxetics Typify Crystalline Cellulose?

Discovering a Transferable Charge Assignment Model Using Machine Learning

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Palladium-Catalyzed Asymmetric Annulation Between Aryl Iodides and Racemic Epoxides Using a Chiral Norbornene Cocatalyst

Solar Electrochemical Thermal Process (STEP) Ammonia: Optimization of the Electrolysis Conditions

Reactive Nanopattern in a Triple Structured Bio-Inspired Honeycomb Film as a Clickable Platform

Fine-Tuning Electronic Properties of Luminescent Pt(II) Complexes via Vertex-Differentiated Coordination of Sterically Invariant Carborane-Based Ligands

Light- or Dark-Colored, L-DOPA-Based Melanins

Boehmite Nanofibers as a Dispersant for Nanotubes in an Aqueous Sol

Cs Retention and Diffusion in C-S-H at Different Ca/Si Ratios

Decarboxylation Reactions in a Photocatalytic Microchip

Distinctive Diffusion Regimes of Organic Molecules in Clays: (De)coupled Motion with Water

Divergent Reactivity of CO2 and CO and Related Substrates at the Nickel Carbon Double Bond of (PCcarbeneP)Ni(II) Pincer Complexes

Relationships Between Step and Cumulative PMI and E-factors: Implications on Estimating Material Efficiency With Respect to Charting Synthesis Optimization Strategies

Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

Pressure Promoted Low-Temperature Melting of Metal-Organic Frameworks

A Simple Algorithm for Despiking Raman Spectra

Investigation of Polyoxometalate-(Poly)pyrrole Heterogeneous Nanostructures as Cathodes for Rechargeable Magnesium-Ion Batteries

Biomimetic Extracellular Vesicles Embedded with Black Phosphorus for Molecular Recognition-Guided Biomineralization

Metal-Organic Framework Glasses with Permanent Accessible Porosity