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Archive December 2018

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

Design of Boron-Based Peptidomimetics Leads to Potent Inhibitors of Human ClpP and ClpXP

, Authors: Joanne Tan, Julie Jungberg Grouleff, Yulia Jitkova, Diego Diaz, Elizabeth Griffith, Wenjie Shao, Anastasia Bogdanchikova, Gennady Poda, Aaron Schimmer, Richard Lee, Andrei Yudin
Posted
Dec 03, 2018
10.26434/chemrxiv.7408565.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Integrated Experimental-Theoretical Approach to Determine Reliable Molecular Reaction Mechanisms on Transition Metal Oxide Surfaces

, Authors: Nickolas Ashburn, yongping zheng, Sampreetha Thampy, Sean Dillon, Yves Chabal, Julia W. P. Hsu, Kyeongjae Cho
Posted
Dec 03, 2018
10.26434/chemrxiv.7408748.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Perception of Chemical Bonds via Machine Learning

, Authors: Christoph Loschen
Posted
Dec 03, 2018
10.26434/chemrxiv.7403630.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Epigenetics Recording Varied Environment and Complex Cell Events is an Origin of Cellular Aging

, Authors: xuejun guo, Dong Yang, Xiangyuan Zhang
Posted
Dec 03, 2018
10.26434/chemrxiv.7409888.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bifluoride Ion Mediated SuFEx Trifluoromethylation of Sulfonyl Fluorides and Iminosulfur Oxydifluorides

, Authors: Christopher J. Smedley, Bing Gao, Suhua Li, Qinheng Zheng, Andrew Molino, Hendrika M. Duivenvoorden, Belinda S. Parker, David J. D. Wilson, K. Barry Sharpless, John E. Moses
Posted
Dec 04, 2018
10.26434/chemrxiv.7312595.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

, Authors: Stefano Artin Serapian, Marc van der Kamp
Posted
Dec 04, 2018
10.26434/chemrxiv.7358663.v1
 
Category: Catalysis
,
Working Paper
, Title:

Aminoxyl-Catalyzed Electrochemical Diazidation of Alkenes

, Authors: Juno C. Siu, Joseph B. Parry, Song Lin
Posted
Dec 05, 2018
10.26434/chemrxiv.7413602.v2
 
Category: Materials Science
,
Working Paper
, Title:

Nickel Supported on Mesoporous Zirconium Oxide by Atomic Layer Deposition: Initial Fixed-Bed Reactor Study

, Authors: Riikka Puurunen, Pauline Voigt, Eero Haimi, Jouko Lahtinen, You Wayne Cheah, Eveliina Mäkelä, Tiia Viinikainen
Posted
Dec 05, 2018
10.26434/chemrxiv.7204847.v2
 
Category: Energy
,
Working Paper
, Title:

The Effect of Particle-Size Distribution on the Electrochemical Performance of a Red Phosphorus-Carbon Composite Anode for Sodium-Ion Batteries

, Authors: Isaac Capone, Kevin Hurlbutt, Andrew Naylor, Albert Xiao, Mauro Pasta
Posted
Dec 05, 2018
10.26434/chemrxiv.7410908.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Surface-Induced Dissociation of Noncovalent Protein Complexes in an Extended Mass Range Orbitrap Mass Spectrometer

, Authors: Zachary VanAernum, Joshua D. Gilbert, Mikhail E. Belov, Alexander A. Makarov, Stevan R. Horning, Vicki H. Wysocki
Posted
Dec 05, 2018
10.26434/chemrxiv.7415603.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Kinetics and Thermodynamics of the Hydroxylation Products in the Photodegradation of the Herbicide Metolachlor

, Authors: Zoi Salta, Agnie M. Kosmas, Oscar Ventura
Posted
Dec 05, 2018
10.26434/chemrxiv.7416227.v1
 
Category: Materials Science
,
Working Paper
, Title:

Enhanced Hydrolytic Stability of Porous Boron Nitride via the Control of Crystallinity, Porosity and Chemical Composition

, Authors: Ravi Shankar, Sofia Marchesini, Camille Petit
Posted
Dec 05, 2018
10.26434/chemrxiv.7416503.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

, Authors: Nathaniel W. Falb, Jennifer N. Neu, Tiglet Besara, Jeffrey B. Whalen, David J. Singh, Theo Siegrist
Posted
Dec 05, 2018
10.26434/chemrxiv.7418429.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

How Much Aromatic Naphthalene and Graphene Are?

, Authors: Vaibhav Dixit, Yashita Y. Singh
Posted
Dec 06, 2018
10.26434/chemrxiv.7422683.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective Inhibition of Histone Deacetylase 10: Hydrogen Bonding to the Gatekeeper Residue is Implicated

, Authors: Magalie Géraldy, Michael Morgen, Peter Sehr, Raphael R. Steimbach, Johannes Ridinger, Ina Oehme, Olaf Witt, Mauro S. Nogueira, Oliver Koch, Nikolas Gunkel, Aubry K. Miller, Mona Malz
Posted
Dec 06, 2018
10.26434/chemrxiv.7406618.v1
 
Category: Catalysis
,
Working Paper
, Title:

Dienamine-Induced Divinylcyclopropane-Cycloheptadiene Rearrangements

, Authors: Caroline Apel, Sven Sören Hartmann, Dieter Lentz, Mathias Christmann
Posted
Dec 06, 2018
10.26434/chemrxiv.7427345.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ru Passivated and Ru Doped e-TaN surfaces as Combined Barrier and Liner Material for Copper Interconnects: A First Principles Study

, Authors: Suresh Natarajan, Cara-Lena Nies, Michael Nolan
Posted
Dec 06, 2018
10.26434/chemrxiv.7427867.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Zeolites Fit For A Crown: Probing Host-Guest Interactions with Thermogravimetric Methods

, Authors: Asel Sartbaeva, Paul R. Raithby, Remi Castaing, Antony Nearchou
Posted
Dec 07, 2018
10.26434/chemrxiv.7429961.v1
 
Category: Materials Science
,
Working Paper
, Title:

Highly Adjustable 3D Nano-Architectures and Chemistries via Assembled 1D Biological Templates

, Authors: Jacqueline F. Ohmura, F. John Burpo, Chamille Lescott, Alan Ransil, Youngmin Yoon, William Records, Angela Belcher
Posted
Dec 10, 2018
10.26434/chemrxiv.7433969.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

General Cyclopropane Assembly via Enantioselective Redox-Active Carbene Transfer to Aliphatic Olefins

, Authors: Marc Montesinos-Magraner, Matteo Costantini, Rodrigo Ramirez-Contreras, Michael E. Muratore, Magnus J. Johansson, Abraham Mendoza
Posted
Dec 10, 2018
10.26434/chemrxiv.7436795.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Valence: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

, Authors: Graham Fletcher, Colleen Bertoni, Murat Keçeli, Michael D'Mello
Posted
Dec 10, 2018
10.26434/chemrxiv.7439159.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

, Authors: Robert McKinney, Prashun Gorai, Eric S. Toberer, Vladan Stevanovic
Posted
Dec 10, 2018
10.26434/chemrxiv.7439192.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Chemistry and Mobility of Hydrogen in the Interstitial Space of Layered Crystals H-BN, MoS2 and Graphite

, Authors: Agnieszka Kuc, Yun An, Petko Petkov, Marcelo Lozada-Hidalgo, Thomas Heine
Posted
Dec 10, 2018
10.26434/chemrxiv.7442303.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unexpected Trends in the Hydrophobicity of Fluorinated Amino Acids Reflect Competing Changes in Polarity and Conformation

, Authors: João R. Robalo, Ana Vila Verde
Posted
Dec 10, 2018
10.26434/chemrxiv.7442648.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

, Authors: Steen Lysgaard, Paul C. Jennings, Jens Strabo Hummelshøj, Thomas Bligaard, Tejs Vegge
Posted
Dec 10, 2018
10.26434/chemrxiv.7411172.v2
 
Category: Catalysis
,
Working Paper
, Title:

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 evolution on Pt

, Authors: Maxime Van den Bossche, Egill Skúlason, Christoph Rose-Petruck, Hannes Jonsson
Posted
Dec 10, 2018
10.26434/chemrxiv.7208531.v2
 
Category: Catalysis
,
Working Paper
, Title:

Computational High-Throughput Screening of Polymeric Photocatalysts: Exploring the Effect of Composition, Sequence Isomerism and Conformational Degrees of Freedom

, Authors: isabelle Heath-Apostolopoulos, Liam Wilbraham, Martijn Zwijnenburg
Posted
Dec 11, 2018
10.26434/chemrxiv.7314929.v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Apd1 and Aim32 Are Prototypes of Bis-Histidinyl-Coordinated Non-Rieske [2Fe-2S] Proteins

, Authors: Kathrin Stegmaier, Catharina M. Blinn, Dominique F. Bechtel, Carina Greth, Hendrik Auerbach, Christina S. Müller, Valentin Jakob, Daili J. A. Netz, Volker Schünemann, Antonio J. Pierik
Posted
Dec 11, 2018
10.26434/chemrxiv.7443971.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems

, Authors: Shannon Houck, Nicholas Mayhall
Posted
Dec 11, 2018
10.26434/chemrxiv.7445939.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ferroelectricity and Large Piezoelectric Response of AlN/ScN Superlattice

, Authors: Mohammad Noor-A-Alam, Oskar Olszewski, Michael Nolan
Posted
Dec 11, 2018
10.26434/chemrxiv.7447481.v1
 
Category: Materials Science
,
Working Paper
, Title:

Thermal Chemical Vapor Deposition of Epitaxial Rhombohedral Boron Nitride from Trimethylboron and Ammonia

, Authors: Laurent Souqui, Henrik Pedersen, Hans Högberg
Posted
Dec 11, 2018
10.26434/chemrxiv.7447397.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Effects of Crosslinking Methods on Network Structure and Enzymatic Degradation of Methacrylate-Functionalized Chitosan Hydrogel

, Authors: Juhong Ahn, Jungju Ryu, Kwangho Song, Jungwook Kim
Posted
Dec 11, 2018
10.26434/chemrxiv.7447490.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strong Bases and Weak Anions in Catalytic C–H Insertion Reactions of Vinyl Carbocations

, Authors: Benjamin Wigman, Stasik Popov, Alex L. Bagdasarian, Brian Shao, Tyler R. Benton, Chloé G. Williams, Steven P. Fisher, Vincent LaVallo, Kendall N. Houk, Hosea Nelson
Posted
Dec 12, 2018
10.26434/chemrxiv.7453223.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited State Tracking During the Relaxation of Coordination Compounds

, Authors: Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella
Posted
Dec 12, 2018
10.26434/chemrxiv.7454702.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Variable-Temperature Multinuclear Solid-State NMR Study of Oxide Ion Dynamics in Fluorite-Type Bismuth Vanadate and Phosphate Solid Electrolytes

, Authors: Matthew Dunstan, David M. Halat, Matthew Tate, Ivana Radosavljevic Evans, Clare P. Grey
Posted
Dec 13, 2018
10.26434/chemrxiv.7454420.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pressure-Induced Symmetry Changes in Body-Centered Cubic Zeolites

, Authors: Antony Nearchou, Mero-Lee Cornelius, Zoe Jones, Ines E. Collings, Stephen A. Wells, Paul R. Raithby, Asel Sartbaeva
Posted
Dec 13, 2018
10.26434/chemrxiv.7455239.v1
 
Category: Chemical Education
,
Working Paper
, Title:

An introduction to digital microfluidic concepts in chemistry using a macroscopic droplet generator

, Authors: Clotilde Vié, Jacques Fattaccioli, philippe jacq
Posted
Dec 13, 2018
10.26434/chemrxiv.7450898.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Polyelectrolyte Complexation of Oligonucleotides by Charged Hydrophobic – Neutral Hydrophilic Block Polymers

, Authors: Alexander Marras, Jeffrey Vieregg, Jeffrey Ting, Jack D. Rubien, Matthew Tirrell
Posted
Dec 13, 2018
10.26434/chemrxiv.7456322.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

, Authors: Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim Jelfs
Posted
Dec 13, 2018
10.26434/chemrxiv.7458719.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Coordinative Solubilizer Method to Fabricate Soft Porous Materials from Insoluble Metal-Organic Polyhedra

, Authors: Arnau Carné-Sánchez, Gavin A. Craig, Patrick Larpent, vincent guillerm, Kenji Urayama, Daniel Maspoch, Shuhei Furukawa
Posted
Dec 13, 2018
10.26434/chemrxiv.7460618.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Correspondence: Hydrogen Bond to Gold? 1H NMR is Not a Proof of Hydrogen Bonds in Transition Metal Complexes

, Authors: Jan Vícha, Cina Foroutan-Nejad, Michal Straka
Posted
Dec 13, 2018
10.26434/chemrxiv.7460714.v1
 
Category: Catalysis
,
Working Paper
, Title:

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

, Authors: Jenny G. Vitillo, Aditya Bhan, Christopher J. Cramer, Connie C. Lu, Laura Gagliardi
Posted
Dec 13, 2018
10.26434/chemrxiv.7460852.v1
 
Category: Materials Science
,
Working Paper
, Title:

Polythiophene Doping of Metal-Organic Frameworks Using Innate MOF-Catalyzed Oxidative Polymerization

, Authors: Nicholas Marshall, William James, Jeremy Fulmer, Scott Crittenden, Gerard T. Rowe
Posted
Dec 13, 2018
10.26434/chemrxiv.7283474.v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tailing miniSOG: Structural Bases of the Complex Photophysics of a Flavin-Binding Singlet Oxygen Photosensitizing Protein

, Authors: Joaquim Torra, Céline Lafaye, Luca Signor, Sylvain Aumonier, Cristina Flors, Xiaokun Shu, Santi Nonell, Guillaume Gotthard, Antoine Royant
Posted
Dec 13, 2018
10.26434/chemrxiv.6854990.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework

, Authors: Michael Fischer
Posted
Dec 14, 2018
10.26434/chemrxiv.7165468.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Impact of Rutile Fraction on TiO2 Visible-Light Absorption and Visible-Light-Induced Photocatalytic Activity

, Authors: David Maria Tobaldi, Luc Lajaunie, ana caetano, nejc rozman, Maria Paula Seabra, andrijana sever skapin, Raul Arenal, Joao Antonio Labrincha
Posted
Dec 14, 2018
10.26434/chemrxiv.7461161.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalytic Hydrogenation of α,β-Unsaturated Carboxylic Acid Derivatives Using copper(I)/N-Heterocyclic Carbene Complexes

, Authors: Birte Zimmermann, Johannes F. Teichert
Posted
Dec 14, 2018
10.26434/chemrxiv.7461569.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Evaluating Large-Scale STEM Outreach Efficacy with a Consistent Theme: Thermodynamics for Elementary School Students

, Authors: Joseph DeWilde, Esha Rangnekar, Jeffrey Ting, Joseph Franek, Frank S. Bates, Marc A. Hillmyer, David A. Blank
Posted
Dec 14, 2018
10.26434/chemrxiv.7462067.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

CuH-Catalyzed Enantioselective Ketone Allylation with 1,3-Dienes: Scope, Mechanism, and Applications

, Authors: Chengxi Li, Richard Liu, Luke T. Jesikiewicz, Yang Yang, Peng Liu, Stephen L. Buchwald
Posted
Dec 14, 2018
10.26434/chemrxiv.7464776.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Intracrystalline Transport Barriers Affecting the Self-Diffusion of CH4 in Zeolites |Na12|-A and |Na12-xKx|-A

, Authors: Niklas Hedin, Przemyslaw Rzepka, Alma Jasso-Salcedo, Tamara L. Church, Diana Bernin
Posted
Dec 14, 2018
10.26434/chemrxiv.7464803.v1
 
Category: Catalysis
,
Working Paper
, Title:

Tuning and Mechanistic Insights of Metal Chalcogenide Molecular Catalysts for the Hydrogen-Evolution Reaction

, Authors: James McAllister, Nuno Bandeira, Jessica McGlynn, Alexey Ganin, Yu-Fei Song, Carles Bo, Haralampos Miras
Posted
Dec 14, 2018
10.26434/chemrxiv.7466591.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Kinetic Control of Interpenetration in Fe-Biphenyl-4,4′-dicarboxylate MOFs by Coordination and Oxidation Modulation

, Authors: Dominic Bara, Claire Wilson, Max Mörtel, Marat M. Khusniyarov, ben slater, Stephen Sproules, Ross Forgan
Posted
Dec 14, 2018
10.26434/chemrxiv.7466633.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Monodisperse Polysarcosine-based Highly-loaded Antibody-Drug Conjugates

, Authors: Warren Viricel, Guy Fournet, Sabine Beaumel, Emeline Perrial, Sébastien Papot, Charles Dumontet, Benoît Joseph
Posted
Dec 17, 2018
10.26434/chemrxiv.7388162.v2
 
Category: Materials Science
,
Working Paper
, Title:

Dynamic Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Barlowite and Claringbullite

, Authors: Alyssa Henderson, Lianyang Dong, Sananda Biswas, Hannah Revell, Yan Xin, John A. Schlueter, Roser Valenti, Theo Siegrist
Posted
Dec 17, 2018
10.26434/chemrxiv.7468070.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Hydroflux Synthesis, Chemical and Thermal Instability, Crystal and Magnetic Structures of the Oxoferrate(III, IV) K2−xFe4O7

, Authors: Ralf Albrecht, Jens Hunger, Theresa Block, Rainer Pöttgen, Anatoliy Senyshyn, Thomas Doert, Michael Ruck
Posted
Dec 17, 2018
10.26434/chemrxiv.7346060.v2
 
Category: Catalysis
,
Working Paper
, Title:

Metal Nanowire Felt as a Flow-Through Electrode for High-Throughput Electrosynthesis

, Authors: Myung Jun Kim, Youngran Seo, Mutya Cruz, Benjamin Wiley
Posted
Dec 17, 2018
10.26434/chemrxiv.7468703.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Online Measurement of Glucose Consumption from HepG2 Cells Using an Integrated Bioreactor and Enzymatic Assay

, Authors: Anna Adams, Radha Krishna Murthy Bulusu, Nikita Mukhitov, Jose Mendoza-Cortes, Michael Roper
Posted
Dec 17, 2018
10.26434/chemrxiv.7469726.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Control of Pharmaceutical Cocrystal Polymorphism on Various Scales by Mechanochemistry: Transfer from the Laboratory Batch- to the Large-Scale Extrusion Processing

, Authors: Tomislav Stolar, Stipe Lukin, Martina Tireli, Irena Sović, Bahar Karadeniz, Irena Kereković, Gordana Matijašić, Matija Gretić, Zvonimir Katančić, Igor Dejanović, Marco Di Michiel, Ivan Halasz, Krunoslav Užarević
Posted
Dec 17, 2018
10.26434/chemrxiv.7471202.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions

, Authors: Sina Chiniforoush, Christopher J. Cramer
Posted
Dec 17, 2018
10.26434/chemrxiv.7471223.v1
 
Category: Materials Science
,
Working Paper
, Title:

β-Cyclodextrin Polymers on Microcrystalline Cellulose as a Granular Media for Organic Micropollutant Removal from Water

, Authors: Diego Alzate-Sanchez, Yuhan Ling, Chenjun Li, Benjamin Frank, Reiner Bleher, D. Howard Fairbrother, Damian Helbling, William Dichtel
Posted
Dec 17, 2018
10.26434/chemrxiv.7471508.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of L-DOPA Based Melanins with Reproducible Physic-Chemical Properties

, Authors: Koen Vercruysse, Jayla Moore
Posted
Dec 17, 2018
10.26434/chemrxiv.7471388.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Using Melanogenesis to Study Antioxidants

, Authors: Koen Vercruysse, Iesha Brown, Sha'Kendria Summers
Posted
Dec 17, 2018
10.26434/chemrxiv.7471397.v1
 
Category: Catalysis
,
Working Paper
, Title:

Anionic Cyclometallated platinum(II) Tetrazolato Complexes as Viable Photoredox Catalysts

, Authors: Anna Maria Ranieri, Liam Burt, Stefano Stagni, Stefano Zacchini, Brian Skelton, Mark Ogden, Alex Bissember, Massimiliano Massi
Posted
Dec 17, 2018
10.26434/chemrxiv.7472051.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Perfunctionalized Dodecaborate Clusters as Stable Metal-Free Active Materials for Charge Storage

, Authors: John L. Barton, Alex I. Wixtrom, Jeffrey A. Kowalski, Fikile Brushett, Alexander Spokoyny
Posted
Dec 18, 2018
10.26434/chemrxiv.7472921.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Catalytic Activity of Rhodium(I) and Iridium(I) 4,5-Dibrominated N-Heterocyclic Carbenes

, Authors: Samantha Furfari, Matthew Gyton, Marcus Cole
Posted
Dec 18, 2018
10.26434/chemrxiv.7476347.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic Spectroscopy of Isolated DNA Polyanions

, Authors: Steven Daly, Massimiliano Porrini, Frédéric Rosu, Valerie Gabelica
Posted
Dec 18, 2018
10.26434/chemrxiv.7384868.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion Mobility Mass Spectrometry Measures the Conformational Landscape of p27 and Its Domains and How This Is Modulated upon Interaction with Cdk2/cyclin A

, Authors: Rebecca Beveridge, Lukasz Migas, Richard Kriwacki, Perdita E. Barran
Posted
Dec 19, 2018
10.26434/chemrxiv.7303988.v2
 
Category: Catalysis
,
Working Paper
, Title:

Ligand-Centered Electrochemical Processes Enable CO2 Reduction with a Nickel Bis(triazapentadienyl) Complex

, Authors: Zachary Dubrawski, Joshua E. Heidebrecht, Braulio M. Puerta Lombardi, Alexander Hyla, Janina Willkomm, Chase Radford, Jian-Bin Li, Gregory C. Welch, Sathish Ponnurangam, Roland Roesler, Demyan E. Prokopchuk, Warren Piers
Posted
Dec 19, 2018
10.26434/chemrxiv.7479665.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Total Synthesis of Rhabdastrellic Acid A

, Authors: Yaroslav Boyko, Christopher Huck, David Sarlah
Posted
Dec 19, 2018
10.26434/chemrxiv.7479944.v1
 
Category: Materials Science
,
Working Paper
, Title:

Quasi-fractal Gold Nanoparticles for Sers: Effect of Nanoparticle Morphology and Concentration

, Authors: Richard Darienzo, Olivia Chen, Maurinne Sullivan, Tatsiana Mironava, Rina Tannenbaum
Posted
Dec 19, 2018
10.26434/chemrxiv.7482098.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibrational Coherences in Manganese Single-molecule Magnets after Ultrafast Photoexcitation

, Authors: Florian Liedy, Robbie McNab, Julien Eng, Ross Inglis, Thomas Penfold, Euan K. Brechin, Johan Olof Johansson
Posted
Dec 19, 2018
10.26434/chemrxiv.7485011.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

, Authors: Onur Çaylak, Anil Yaman, Björn Baumeier
Posted
Dec 20, 2018
10.26434/chemrxiv.7485071.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repositioning Salirasib as New Antimalarial Agent

, Authors: Exequiel O. J. Porta, Ignasi Bofill Verdaguer, Consuelo Perez, Claudia Banchio, Mauro Ferreira de Azevedo, Alejandro M Katzin, Guillermo Labadie
Posted
Dec 20, 2018
10.26434/chemrxiv.7490687.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of DFT Results

, Authors: Madanakrishna Katari, Duncan Carmichael, Denis Jacquemin, Gilles Frison
Posted
Dec 21, 2018
10.26434/chemrxiv.7491455.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Thermochemical Computational Study on Hydroxyquinolines and their Azulene Analogues

, Authors: Moyassar Meshhal, Safinaz El-Demerdash, Ahmed El-Nahas
Posted
Dec 21, 2018
10.26434/chemrxiv.7495808.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Simulating Water Exchange to Buried Binding Sites

, Authors: Ido Ben-Shalom, charles Lin, Tom Kurtzman, ross walker, Michael Gilson
Posted
Dec 21, 2018
10.26434/chemrxiv.7496102.v1
 
Category: Chemical Education
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Working Paper
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“Lights, Camera, Questions and Answers!”: Talking About Science on Camera

, Authors: Buddini Karawdeniya, Y.M. Nuwan D.Y. Bandara, Julie Whelan, John Yacano, Marissa DeOliveira, Dana Neugent, Regina Bell, Jason Dwyer
Posted
Dec 21, 2018
10.26434/chemrxiv.7496294.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Intermolecular Oxidative Addition of Aryl Halides to Platinum(II) Alkyl Complexes

, Authors: Kristof Altus, Eric Bowes, D. Dawson Beattie, Jennifer Love
Posted
Dec 21, 2018
10.26434/chemrxiv.7496591.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unveiling the Key Templates in the Self-Assembly of Gigantic Molybdenum Blue Wheels

, Authors: Weimin Xuan, Robert Pow, Qi Zheng,, Nancy Watfa, De-Liang Long, Leroy Cronin
Posted
Dec 21, 2018
10.26434/chemrxiv.7496612.v1
 
Category: Energy
,
Working Paper
, Title:

Sb-Si Alloys and Multilayers for Sodium Ion Battery Anodes

, Authors: W. Peter Kalisvaart, Brian Olsen, Erik J. Luber, Jillian Buriak
Posted
Dec 21, 2018
10.26434/chemrxiv.7496621.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Pyramidal Heteroanion-Directed and Reduced MoV-Driven Assembly of Multi-Layered Polyoxometalate Cages

, Authors: Qi Zheng,, Manuel Kupper, Weimin Xuan, Hirofumi Oki, Ryo Tsunashima, De-Liang Long, Leroy Cronin
Posted
Dec 21, 2018
10.26434/chemrxiv.7496627.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Easily-Prepared Hydroxy-Containing Receptors Recognise Anions in Aqueous Media

, Authors: Mahbod Morshedi, Stephanie Boer, Michael Thomas, Nicholas White
Posted
Dec 21, 2018
10.26434/chemrxiv.7497803.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Building Markov State Models Using Optimal Transport Theory

, Authors: Purushottam Dixit, Ken Dill
Posted
Dec 21, 2018
10.26434/chemrxiv.7498229.v1
 
Category: Materials Science
,
Working Paper
, Title:

N-heterocyclic carbene-stabilized Au13 superatom clusters

, Authors: Mina R. Narouz, Shinjiro Takano, Paul A. Lummis, Tetyana I. Levchenko, Ali nazemi, Sami Kaappa, Sami Malola, Seyedehgoonay Yousefalizadeh, Kevin G. Stamplecoskie, Hannu Häkkinen, Tatsuya Tsukuda, Cathleen Crudden
Posted
Dec 21, 2018
10.26434/chemrxiv.7498748.v1
 
Category: Catalysis
,
Working Paper
, Title:

Quaternary Centers via Ni-Catalyzed Cross-Coupling of Tertiary Carboxylic Acids and Aryl Zinc Reagents

, Authors: Phil Baran, Pavel Mykhailiuk, haolin zhang, Rohan R. Merchant, Courtney A. Smith, Tian qin, Tie-Gen Chen
Posted
Dec 21, 2018
10.26434/chemrxiv.7499288.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Crosslinker Chemistry Determines the Uptake Potential of Perfluorinated Alkyl Substances by β-Cyclodextrin Polymers

, Authors: Leilei Xiao, Casey Ching, Yuhan Ling, Mohammadreza Nasiri, Max Justin Klemes, Theresa Reineke, Damian E Helbling, William Dichtel
Posted
Dec 21, 2018
10.26434/chemrxiv.7492631.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations

, Authors: Tuan Anh Pham, Kyoung E. Kweon, Amit Samanta, Mitchell Ong, Vincenzo Lordi, John Pask
Posted
Dec 26, 2018
10.26434/chemrxiv.7501892.v1
 
Category: Materials Science
,
Working Paper
, Title:

Azide-Based High-Energy Metal-Organic Framework with Enhanced Thermal Stability

, Authors: Ignacio Chi-Duran, Carolina Manquian, Daniel Serafini, javier enriquez, Felipe Herrera, Dinesh Pratap Singh
Posted
Dec 26, 2018
10.26434/chemrxiv.7501901.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

, Authors: Debbie Zhuang, Marc Riera, Gregory K. Schenter, John Fulton, Paesani Lab
Posted
Dec 26, 2018
10.26434/chemrxiv.7502210.v1
 
Category: Materials Science
,
Working Paper
, Title:

Shortwave Infrared Imaging with J-Aggregates Stabilized in Hollow Mesoporous Silica Nanoparticles

, Authors: Wei Chen, ChiAn Cheng, Emily Cosco, Shyam Ramakrishnan, Jakob Lingg, Oliver Bruns, Jeffrey I. Zink, Ellen Sletten
Posted
Dec 26, 2018
10.26434/chemrxiv.7503506.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

, Authors: Qinghua Liao, Malin Lüking, Dennis M. Krüger, Sebastian Deindl, Johan Elf, Peter M. Kasson, Shina Caroline Lynn Kamerlin
Posted
Dec 26, 2018
10.26434/chemrxiv.7504313.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fungal Indole Alkaloid Biogenesis Through Evolution of a Bifunctional Reductase/Diels-Alderase

, Authors: Qingyun Dan, Sean A. Newmister, Kimberly R. Klas, Amy E. Fraley, Timothy J. McAfoos, Amber D. Somoza, James D. Sunderhaus, Ying Ye, Vikram V. Shende, Fengan Yu, Jacob N. Sanders, W. Clay Brown, Le Zhao, Robert S. Paton, K. N. Houk, Janet L. Smith, David H. Sherman, Robert M. Williams
Posted
Dec 26, 2018
10.26434/chemrxiv.7505486.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioinspired Syntheses of Herqulines B and C from Cyclodipeptide Mycocyclosin

, Authors: Xu Zhu, Christopher C. McAtee, Corinna Schindler
Posted
Dec 26, 2018
10.26434/chemrxiv.7505654.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin-Crossover Phenomena of Ni(cyclam)I2 Complex: Magnetostructural Correlations in Two Polymorphs

, Authors: Yoji Horii, Yuki Kanegae, Kiyonori Takahashi, Akira Fuyuhiro, Hal Suzuki, Motohiro Nakano
Posted
Dec 26, 2018
10.26434/chemrxiv.7506023.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient Synthesis of Heparinoid Bioconjugates for Tailoring FGF2 Activity at the Stem Cell-Matrix Interface

, Authors: Greg W. Trieger, Stephen Verespy, Philip L.S.M. Gordts, Kamil Godula
Posted
Dec 27, 2018
10.26434/chemrxiv.7522784.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A DNA-Compatible [3+2] Nitrone–Olefin Cycloaddition Suitable for DEL Syntheses

, Authors: Christopher Gerry, Zhenhua Yang, Michele Stasi, Stuart Schreiber
Posted
Dec 27, 2018
10.26434/chemrxiv.7523309.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Semiconducting Material Exhibiting Visible-Light Promoted Photochromism, Photoluminescent and Photocatalytic Activity

, Authors: David Maria Tobaldi, Luc Lajaunie, Miguel López‐Haro, Rute Ferreira, Matteo Leoni, Maria Paula Seabra, José Calvino, Luís Carlos, Joao Antonio Labrincha
Posted
Dec 28, 2018
10.26434/chemrxiv.7527572.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Machine Learning Enables Polymer Cloud-Point Engineering via Inverse Design

, Authors: Jatin Kumar, Qianxiao Li, Karen Y.T. Tang, Tonio Buonassisi, Anibal L. Gonzalez-Oyarce, Jun Ye
Posted
Dec 28, 2018
10.26434/chemrxiv.7528343.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemical Dearomative 2,3-Difunctionalization of Indoles

, Authors: Ju Wu, Yingchao Dou, Régis Guillot, Cyrille Kouklovsky, Guillaume Vincent
Posted
Dec 28, 2018
10.26434/chemrxiv.7528370.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

, Authors: Aharon Gomez Llanos, Esteban Vöhringer-Martinez
Posted
Dec 31, 2018
10.26434/chemrxiv.7233152.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

, Authors: Oscar A. Douglas-Gallardo, David A. Sáez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Posted
Dec 31, 2018
10.26434/chemrxiv.6983264.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfonamides Are an Overlooked Class of Electron Donors in Luminogenic Luciferins and Fluorescent Dyes

, Authors: Deepak K. Sharma, Spencer T. Adams, Kate L. Liebmann, Adam Choi, Stephen Miller
Posted
Dec 31, 2018
10.26434/chemrxiv.7528946.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Electronic or steric effects: Detailed DFT investigations of titanium amino based Kaminsky type olefin catalysts

, Authors: Jörg Saßmannshausen
Posted
Dec 31, 2018
10.26434/chemrxiv.7530854.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Brief Pedestrian Derivation of E = mc2 for the Amateur Enthusiasts

, Authors: Zion Elani
Posted
Dec 31, 2018
10.26434/chemrxiv.7480070.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cavity Catalysis by Co-operative Vibrational Strong Coupling of Reactant and Solvent Molecules

, Authors: Jyoti Lather, Pooja Bhatt, Anoop Thomas, Thomas W. Ebbesen, Jino George
Posted
Dec 31, 2018
10.26434/chemrxiv.7531544.v1
 
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