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Archive June 2018

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Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Mark W. Majewski, Disha M. Gandhi, Ricardo Rosas, Chris Dockendorff
Posted
Jun 04, 2018
10.26434/chemrxiv.6394430.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Christian R. Zwick, Hans Renata
Posted
Jun 04, 2018
10.26434/chemrxiv.6405761.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Fei He, Li Mi, Yanfei Shen, Toshiyuki Mori, Songqin Liu, Yuanjian Zhang
Posted
Jun 04, 2018
10.26434/chemrxiv.6427643.v1
 
Category: Materials Science
,
Working Paper
, Title:

Local Deformation of Glasses Is Mediated by Rigidity Fluctuation and Granularity

, Authors: Omar Benzine, Sebastian Bruns, Zhiwen Pan, Karsten Durst, Lothar Wondraczek
Posted
Jun 04, 2018
10.26434/chemrxiv.6397115.v1
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Mohammad Atif Faiz Afzal, Jarod M. Younker, George Rodriguez
Posted
Jun 05, 2018
10.26434/chemrxiv.6406886.v1
 
Category: Materials Science
,
Working Paper
, Title:

Solvent-Ligand Interactions in Colloidal Nanocrystals

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Evan T. Walters, Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley
Posted
Jun 06, 2018
10.26434/chemrxiv.6024410.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microfluidic Quantification of Yeast Surface Adhesion

, Authors: Kristina Reinmets, Amin Dehkharghani, Jeffrey S. Guasto, Stephen Fuchs
Posted
Jun 07, 2018
10.26434/chemrxiv.6446432.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Insights into the Structural Dynamics of PLGA at Terahertz Frequencies

, Authors: Talia A. Shmool, J. Axel Zeitler
Posted
Jun 07, 2018
10.26434/chemrxiv.6450545.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Eric Greve, Jacob D. Porter, Chris Dockendorff
Posted
Jun 08, 2018
10.26434/chemrxiv.6394478.v1
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Majid Mortazavi, Edmund Soon, Nikhil V. Medhekar
Posted
Jun 08, 2018
10.26434/chemrxiv.6462887.v1
 
Category: Catalysis
,
Working Paper
, Title:

Rapid, Non-Toxic Synthesis of Beta Zeolites

, Authors: Felix Hemmann, Jonathan Hackebeil, Andreas Lißner, Florian Mertens
Posted
Jun 11, 2018
10.26434/chemrxiv.6432155.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A simple model for halogen bonds

, Authors: Robert A. Shaw, Grant Hill
Posted
Jun 11, 2018
10.26434/chemrxiv.6474038.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Eduardo Duque-Redondo, Kazuo Yamada, Iñigo Lopez Arbeloa, Hegoi Manzano
Posted
Jun 12, 2018
10.26434/chemrxiv.6476510.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Lincy Tom, Victoria A. Smolenski, Jerry P. Jasinski, M.R. Prathapachandra Kurup
Posted
Jun 12, 2018
10.26434/chemrxiv.6489425.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

From Amines to Alkynes – Lighting the Way

, Authors: Dorota Gryko, Michał Ociepa, Joanna Turkowska
Posted
Jun 14, 2018
10.26434/chemrxiv.6510125.v1
 
Category: Materials Science
,
Working Paper
, Title:

Simple Preparation of Cellulosic Lightweight Materials from Eucalyptus Pulp

, Authors: Elisa S. Ferreira, Camila Alves Rezende
Posted
Jun 14, 2018
10.26434/chemrxiv.6483830.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Mihir Ghosh, Shivraj, B. Siddlingeshwar, Anup Thomas, Subrata Sinha
Posted
Jun 14, 2018
10.26434/chemrxiv.6530570.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Marco Taddei, Russell J. Wakeham, Athanasios Koutsianos, Enrico Andreoli, Andrew R. Barron
Posted
Jun 14, 2018
10.26434/chemrxiv.5590876.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: John F. Dobson, Janos G. Angyan, Tim Gould
Posted
Jun 15, 2018
10.26434/chemrxiv.6519764.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim Jelfs, Martijn Zwijnenburg
Posted
Jun 18, 2018
10.26434/chemrxiv.6181841.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Neil Hawbaker, Donna Blackmond
Posted
Jun 18, 2018
10.26434/chemrxiv.5787984.v2
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

Practical Intermolecular Hydroarylation of Terminal Alkenes via Reductive Heck Coupling

, Authors: John A. Gurak, Keary M. Engle
Posted
Jun 20, 2018
10.26434/chemrxiv.6619223.v1
 
Category: Materials Science
,
Working Paper
, Title:

What Conformational Isomerism and Auxetics Typify Crystalline Cellulose?

, Authors: Akwasi Asamoah
Posted
Jun 21, 2018
10.26434/chemrxiv.6634004.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discovering a Transferable Charge Assignment Model Using Machine Learning

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

, Authors: Dmitrij Rappoport, Alan Aspuru-Guzik
Posted
Jun 22, 2018
10.26434/chemrxiv.6649565.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Guangbin Dong, Renhe Li
Posted
Jun 22, 2018
10.26434/chemrxiv.6635312.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Fang-Fang Li, Richa Singhal, Jiawen Ren, Marcus Johnson, Matthew Lefler, Stuart Licht
Posted
Jun 25, 2018
10.26434/chemrxiv.6667496.v1
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Pierre Marcasuzaa, Samuel Pearson, Karell Bosson, Laurence Pessoni, Jean-Charles Dupin, Laurent Billon
Posted
Jun 25, 2018
10.26434/chemrxiv.6668189.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Koen Vercruysse, Margaret M. Whalen
Posted
Jun 26, 2018
10.26434/chemrxiv.6668996.v1
 
Category: Materials Science
,
Working Paper
, Title:

Boehmite Nanofibers as a Dispersant for Nanotubes in an Aqueous Sol

, Authors: Gen Hayase
Posted
Jun 26, 2018
10.26434/chemrxiv.6652955.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Eduardo Duque-Redondo, Kazuo Yamada, Iñigo López-Arbeloa, Hegoi Manzano
Posted
Jun 26, 2018
10.26434/chemrxiv.6683010.v1
 
Category: Catalysis
,
Working Paper
, Title:

Decarboxylation Reactions in a Photocatalytic Microchip

, Authors: Kenji Katayama, Momona Seki, Kayoko Tokumitsu, Woon Yong Sohn
Posted
Jun 26, 2018
10.26434/chemrxiv.6683045.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Eduardo Duque-Redondo, Iñigo López-Arbeloa, Hegoi Manzano
Posted
Jun 26, 2018
10.26434/chemrxiv.6683048.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Etienne A. LaPierre, Warren Piers, Chris Gendy
Posted
Jun 27, 2018
10.26434/chemrxiv.6686585.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: John Andraos
Posted
Jun 27, 2018
10.26434/chemrxiv.6686729.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Jimmy C. Kromann, Casper Steinmann, Jan Halborg Jensen
Posted
Jun 27, 2018
10.26434/chemrxiv.6708554.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Pressure Promoted Low-Temperature Melting of Metal-Organic Frameworks

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Simple Algorithm for Despiking Raman Spectra

, Authors: Darren Whitaker, Kevin Hayes
Posted
Jun 29, 2018
10.26434/chemrxiv.5993011.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Hakeem K. Henry, Sang Bok Lee
Posted
Jun 29, 2018
10.26434/chemrxiv.6716012.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

Metal-Organic Framework Glasses with Permanent Accessible Porosity

, Authors: 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
 
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