Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv.7408565.v1

Posted

Dec 03, 2018

Nickolas Ashburn, yongping zheng, Sampreetha Thampy, Sean Dillon, Yves Chabal, Julia W. P. Hsu, Kyeongjae Cho

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

10.26434/chemrxiv.7408748.v1

Posted

Dec 03, 2018

Perception of Chemical Bonds via Machine Learning

Christoph Loschen

10.26434/chemrxiv.7403630.v2

Posted

Dec 03, 2018

xuejun guo, Dong Yang, Xiangyuan Zhang

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

10.26434/chemrxiv.7409888.v1

Posted

Dec 03, 2018

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

Bifluoride Ion Mediated SuFEx Trifluoromethylation of Sulfonyl Fluorides and Iminosulfur Oxydifluorides

Version undefined posted 04 December 2018

Posted

Dec 04, 2018

10.26434/chemrxiv.7312595.v3

Stefano Artin Serapian, Marc van der Kamp

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

Version undefined posted 04 December 2018

Posted

Dec 04, 2018

10.26434/chemrxiv.7358663.v1

Juno C. Siu, Joseph B. Parry, Song Lin

Aminoxyl-Catalyzed Electrochemical Diazidation of Alkenes

10.26434/chemrxiv.7413602.v2

Posted

Dec 05, 2018

Riikka Puurunen, Pauline Voigt, Eero Haimi, Jouko Lahtinen, You Wayne Cheah, Eveliina Mäkelä, Tiia Viinikainen

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

10.26434/chemrxiv.7204847.v2

Posted

Dec 05, 2018

Energy

Isaac Capone, Kevin Hurlbutt, Andrew Naylor, Albert Xiao, Mauro Pasta

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

10.26434/chemrxiv.7410908.v1

Posted

Dec 05, 2018

Analytical Chemistry

Zachary VanAernum, Joshua D. Gilbert, Mikhail E. Belov, Alexander A. Makarov, Stevan R. Horning, Vicki H. Wysocki

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

10.26434/chemrxiv.7415603.v1

Posted

Dec 05, 2018

Zoi Salta, Agnie M. Kosmas, Oscar Ventura

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

10.26434/chemrxiv.7416227.v1

Posted

Dec 05, 2018

Ravi Shankar, Sofia Marchesini, Camille Petit

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

10.26434/chemrxiv.7416503.v1

Posted

Dec 05, 2018

Nathaniel W. Falb, Jennifer N. Neu, Tiglet Besara, Jeffrey B. Whalen, David J. Singh, Theo Siegrist

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

10.26434/chemrxiv.7418429.v1

Posted

Dec 05, 2018

Vaibhav Dixit, Yashita Y. Singh

How Much Aromatic Naphthalene and Graphene Are?

10.26434/chemrxiv.7422683.v1

Posted

Dec 06, 2018

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

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

10.26434/chemrxiv.7406618.v1

Posted

Dec 06, 2018

Caroline Apel, Sven Sören Hartmann, Dieter Lentz, Mathias Christmann

Dienamine-Induced Divinylcyclopropane-Cycloheptadiene Rearrangements

10.26434/chemrxiv.7427345.v1

Posted

Dec 06, 2018

Suresh Natarajan, Cara-Lena Nies, Michael Nolan

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

10.26434/chemrxiv.7427867.v1

Posted

Dec 06, 2018

Asel Sartbaeva, Paul R. Raithby, Remi Castaing, Antony Nearchou

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

Version undefined posted 07 December 2018

Posted

Dec 07, 2018

10.26434/chemrxiv.7429961.v1

Jacqueline F. Ohmura, F. John Burpo, Chamille Lescott, Alan Ransil, Youngmin Yoon, William Records, Angela Belcher

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

10.26434/chemrxiv.7433969.v1

Posted

Dec 10, 2018

Marc Montesinos-Magraner, Matteo Costantini, Rodrigo Ramirez-Contreras, Michael E. Muratore, Magnus J. Johansson, Abraham Mendoza

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

10.26434/chemrxiv.7436795.v1

Posted

Dec 10, 2018

Graham Fletcher, Colleen Bertoni, Murat Keçeli, Michael D'Mello

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

10.26434/chemrxiv.7439159.v1

Posted

Dec 10, 2018

Robert McKinney, Prashun Gorai, Eric S. Toberer, Vladan Stevanovic

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

10.26434/chemrxiv.7439192.v1

Posted

Dec 10, 2018

Agnieszka Kuc, Yun An, Petko Petkov, Marcelo Lozada-Hidalgo, Thomas Heine

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

10.26434/chemrxiv.7442303.v1

Posted

Dec 10, 2018

João R. Robalo, Ana Vila Verde

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

10.26434/chemrxiv.7442648.v1

Posted

Dec 10, 2018

Steen Lysgaard, Paul C. Jennings, Jens Strabo Hummelshøj, Thomas Bligaard, Tejs Vegge

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

10.26434/chemrxiv.7411172.v2

Posted

Dec 10, 2018

Maxime Van den Bossche, Egill Skúlason, Christoph Rose-Petruck, Hannes Jonsson

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

10.26434/chemrxiv.7208531.v2

Posted

Dec 10, 2018

isabelle Heath-Apostolopoulos, Liam Wilbraham, Martijn Zwijnenburg

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

10.26434/chemrxiv.7314929.v4

Posted

Dec 11, 2018

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

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

10.26434/chemrxiv.7443971.v1

Posted

Dec 11, 2018

Shannon Houck, Nicholas Mayhall

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

10.26434/chemrxiv.7445939.v1

Posted

Dec 11, 2018

Mohammad Noor-A-Alam, Oskar Olszewski, Michael Nolan

Ferroelectricity and Large Piezoelectric Response of AlN/ScN Superlattice

10.26434/chemrxiv.7447481.v1

Posted

Dec 11, 2018

Laurent Souqui, Henrik Pedersen, Hans Högberg

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

10.26434/chemrxiv.7447397.v1

Posted

Dec 11, 2018

Polymer Science

Juhong Ahn, Jungju Ryu, Kwangho Song, Jungwook Kim

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

10.26434/chemrxiv.7447490.v1

Posted

Dec 11, 2018

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

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

Version undefined posted 12 December 2018

Posted

Dec 12, 2018

10.26434/chemrxiv.7453223.v1

Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella

Excited State Tracking During the Relaxation of Coordination Compounds

Version undefined posted 12 December 2018

Posted

Dec 12, 2018

10.26434/chemrxiv.7454702.v1

Matthew Dunstan, David M. Halat, Matthew Tate, Ivana Radosavljevic Evans, Clare P. Grey

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

10.26434/chemrxiv.7454420.v1

Posted

Dec 13, 2018

Antony Nearchou, Mero-Lee Cornelius, Zoe Jones, Ines E. Collings, Stephen A. Wells, Paul R. Raithby, Asel Sartbaeva

Pressure-Induced Symmetry Changes in Body-Centered Cubic Zeolites

10.26434/chemrxiv.7455239.v1

Posted

Dec 13, 2018

Chemical Education

Clotilde Vié, Jacques Fattaccioli, philippe jacq

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

10.26434/chemrxiv.7450898.v1

Posted

Dec 13, 2018

Alexander Marras, Jeffrey Vieregg, Jeffrey Ting, Jack D. Rubien, Matthew Tirrell

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

10.26434/chemrxiv.7456322.v1

Posted

Dec 13, 2018

Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim Jelfs

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

10.26434/chemrxiv.7458719.v1

Posted

Dec 13, 2018

Arnau Carné-Sánchez, Gavin A. Craig, Patrick Larpent, vincent guillerm, Kenji Urayama, Daniel Maspoch, Shuhei Furukawa

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

10.26434/chemrxiv.7460618.v1

Posted

Dec 13, 2018

Jan Vícha, Cina Foroutan-Nejad, Michal Straka

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

10.26434/chemrxiv.7460714.v1

Posted

Dec 13, 2018

Jenny G. Vitillo, Aditya Bhan, Christopher J. Cramer, Connie C. Lu, Laura Gagliardi

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

10.26434/chemrxiv.7460852.v1

Posted

Dec 13, 2018

Nicholas Marshall, William James, Jeremy Fulmer, Scott Crittenden, Gerard T. Rowe

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

10.26434/chemrxiv.7283474.v4

Posted

Dec 13, 2018

Joaquim Torra, Céline Lafaye, Luca Signor, Sylvain Aumonier, Cristina Flors, Xiaokun Shu, Santi Nonell, Guillaume Gotthard, Antoine Royant

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

10.26434/chemrxiv.6854990.v2

Posted

Dec 13, 2018

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

Michael Fischer

10.26434/chemrxiv.7165468.v2

Posted

Dec 14, 2018

David Maria Tobaldi, Luc Lajaunie, ana caetano, nejc rozman, Maria Paula Seabra, andrijana sever skapin, Raul Arenal, Joao Antonio Labrincha

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

10.26434/chemrxiv.7461161.v1

Posted

Dec 14, 2018

Birte Zimmermann, Johannes F. Teichert

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

10.26434/chemrxiv.7461569.v1

Posted

Dec 14, 2018

Chemical Education

Joseph DeWilde, Esha Rangnekar, Jeffrey Ting, Joseph Franek, Frank S. Bates, Marc A. Hillmyer, David A. Blank

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

10.26434/chemrxiv.7462067.v1

Posted

Dec 14, 2018

Chengxi Li, Richard Liu, Luke T. Jesikiewicz, Yang Yang, Peng Liu, Stephen L. Buchwald

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

10.26434/chemrxiv.7464776.v1

Posted

Dec 14, 2018

Niklas Hedin, Przemyslaw Rzepka, Alma Jasso-Salcedo, Tamara L. Church, Diana Bernin

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

10.26434/chemrxiv.7464803.v1

Posted

Dec 14, 2018

James McAllister, Nuno Bandeira, Jessica McGlynn, Alexey Ganin, Yu-Fei Song, Carles Bo, Haralampos Miras

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

10.26434/chemrxiv.7466591.v1

Posted

Dec 14, 2018

Dominic Bara, Claire Wilson, Max Mörtel, Marat M. Khusniyarov, ben slater, Stephen Sproules, Ross Forgan

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

10.26434/chemrxiv.7466633.v1

Posted

Dec 14, 2018

Warren Viricel, Guy Fournet, Sabine Beaumel, Emeline Perrial, Sébastien Papot, Charles Dumontet, Benoît Joseph

Monodisperse Polysarcosine-based Highly-loaded Antibody-Drug Conjugates

10.26434/chemrxiv.7388162.v2

Posted

Dec 17, 2018

Alyssa Henderson, Lianyang Dong, Sananda Biswas, Hannah Revell, Yan Xin, John A. Schlueter, Roser Valenti, Theo Siegrist

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

10.26434/chemrxiv.7468070.v1

Posted

Dec 17, 2018

Ralf Albrecht, Jens Hunger, Theresa Block, Rainer Pöttgen, Anatoliy Senyshyn, Thomas Doert, Michael Ruck

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

10.26434/chemrxiv.7346060.v2

Posted

Dec 17, 2018

Myung Jun Kim, Youngran Seo, Mutya Cruz, Benjamin Wiley

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

10.26434/chemrxiv.7468703.v1

Posted

Dec 17, 2018

Anna Adams, Radha Krishna Murthy Bulusu, Nikita Mukhitov, Jose Mendoza-Cortes, Michael Roper

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

10.26434/chemrxiv.7469726.v1

Posted

Dec 17, 2018

Chemical Engineering and Industrial Chemistry

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

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

10.26434/chemrxiv.7471202.v1

Posted

Dec 17, 2018

Sina Chiniforoush, Christopher J. Cramer

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

10.26434/chemrxiv.7471223.v1

Posted

Dec 17, 2018

Diego Alzate-Sanchez, Yuhan Ling, Chenjun Li, Benjamin Frank, Reiner Bleher, D. Howard Fairbrother, Damian Helbling, William Dichtel

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

10.26434/chemrxiv.7471508.v1

Posted

Dec 17, 2018

Koen Vercruysse, Jayla Moore

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

10.26434/chemrxiv.7471388.v1

Posted

Dec 17, 2018

Koen Vercruysse, Iesha Brown, Sha'Kendria Summers

Using Melanogenesis to Study Antioxidants

10.26434/chemrxiv.7471397.v1

Posted

Dec 17, 2018

Anna Maria Ranieri, Liam Burt, Stefano Stagni, Stefano Zacchini, Brian Skelton, Mark Ogden, Alex Bissember, Massimiliano Massi

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

10.26434/chemrxiv.7472051.v1

Posted

Dec 17, 2018

John L. Barton, Alex I. Wixtrom, Jeffrey A. Kowalski, Fikile Brushett, Alexander Spokoyny

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

Version undefined posted 18 December 2018

Posted

Dec 18, 2018

10.26434/chemrxiv.7472921.v1

Samantha Furfari, Matthew Gyton, Marcus Cole

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

Version undefined posted 18 December 2018

Posted

Dec 18, 2018

10.26434/chemrxiv.7476347.v1

Steven Daly, Massimiliano Porrini, Frédéric Rosu, Valerie Gabelica

Electronic Spectroscopy of Isolated DNA Polyanions

Version undefined posted 18 December 2018

Posted

Dec 18, 2018

10.26434/chemrxiv.7384868.v2

Analytical Chemistry

Rebecca Beveridge, Lukasz Migas, Richard Kriwacki, Perdita E. Barran

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

10.26434/chemrxiv.7303988.v2

Posted

Dec 19, 2018

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

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

10.26434/chemrxiv.7479665.v1

Posted

Dec 19, 2018

Yaroslav Boyko, Christopher Huck, David Sarlah

The Total Synthesis of Rhabdastrellic Acid A

10.26434/chemrxiv.7479944.v1

Posted

Dec 19, 2018

Richard Darienzo, Olivia Chen, Maurinne Sullivan, Tatsiana Mironava, Rina Tannenbaum

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

10.26434/chemrxiv.7482098.v1

Posted

Dec 19, 2018

Florian Liedy, Robbie McNab, Julien Eng, Ross Inglis, Thomas Penfold, Euan K. Brechin, Johan Olof Johansson

Vibrational Coherences in Manganese Single-molecule Magnets after Ultrafast Photoexcitation

10.26434/chemrxiv.7485011.v1

Posted

Dec 19, 2018

Onur Çaylak, Anil Yaman, Björn Baumeier

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

Version undefined posted 20 December 2018

Posted

Dec 20, 2018

10.26434/chemrxiv.7485071.v1

Exequiel O. J. Porta, Ignasi Bofill Verdaguer, Consuelo Perez, Claudia Banchio, Mauro Ferreira de Azevedo, Alejandro M Katzin, Guillermo Labadie

Repositioning Salirasib as New Antimalarial Agent

Version undefined posted 20 December 2018

Posted

Dec 20, 2018

10.26434/chemrxiv.7490687.v1

Madanakrishna Katari, Duncan Carmichael, Denis Jacquemin, Gilles Frison

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

10.26434/chemrxiv.7491455.v1

Posted

Dec 21, 2018

Moyassar Meshhal, Safinaz El-Demerdash, Ahmed El-Nahas

A Thermochemical Computational Study on Hydroxyquinolines and their Azulene Analogues

10.26434/chemrxiv.7495808.v1

Posted

Dec 21, 2018

Ido Ben-Shalom, charles Lin, Tom Kurtzman, ross walker, Michael Gilson

Simulating Water Exchange to Buried Binding Sites

10.26434/chemrxiv.7496102.v1

Posted

Dec 21, 2018

Chemical Education

Buddini Karawdeniya, Y.M. Nuwan D.Y. Bandara, Julie Whelan, John Yacano, Marissa DeOliveira, Dana Neugent, Regina Bell, Jason Dwyer

“Lights, Camera, Questions and Answers!”: Talking About Science on Camera

10.26434/chemrxiv.7496294.v1

Posted

Dec 21, 2018

Kristof Altus, Eric Bowes, D. Dawson Beattie, Jennifer Love

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

10.26434/chemrxiv.7496591.v1

Posted

Dec 21, 2018

Weimin Xuan, Robert Pow, Qi Zheng,, Nancy Watfa, De-Liang Long, Leroy Cronin

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

10.26434/chemrxiv.7496612.v1

Posted

Dec 21, 2018

Energy

W. Peter Kalisvaart, Brian Olsen, Erik J. Luber, Jillian Buriak

Sb-Si Alloys and Multilayers for Sodium Ion Battery Anodes

10.26434/chemrxiv.7496621.v1

Posted

Dec 21, 2018

Qi Zheng,, Manuel Kupper, Weimin Xuan, Hirofumi Oki, Ryo Tsunashima, De-Liang Long, Leroy Cronin

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

10.26434/chemrxiv.7496627.v1

Posted

Dec 21, 2018

Mahbod Morshedi, Stephanie Boer, Michael Thomas, Nicholas White

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

10.26434/chemrxiv.7497803.v1

Posted

Dec 21, 2018

Purushottam Dixit, Ken Dill

Building Markov State Models Using Optimal Transport Theory

10.26434/chemrxiv.7498229.v1

Posted

Dec 21, 2018

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

N-heterocyclic carbene-stabilized Au13 superatom clusters

10.26434/chemrxiv.7498748.v1

Posted

Dec 21, 2018

Phil Baran, Pavel Mykhailiuk, haolin zhang, Rohan R. Merchant, Courtney A. Smith, Tian qin, Tie-Gen Chen

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

10.26434/chemrxiv.7499288.v1

Posted

Dec 21, 2018

Leilei Xiao, Casey Ching, Yuhan Ling, Mohammadreza Nasiri, Max Justin Klemes, Theresa Reineke, Damian E Helbling, William Dichtel

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

10.26434/chemrxiv.7492631.v2

Posted

Dec 21, 2018

Tuan Anh Pham, Kyoung E. Kweon, Amit Samanta, Mitchell Ong, Vincenzo Lordi, John Pask

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

10.26434/chemrxiv.7501892.v1

Posted

Dec 26, 2018

Ignacio Chi-Duran, Carolina Manquian, Daniel Serafini, javier enriquez, Felipe Herrera, Dinesh Pratap Singh

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

10.26434/chemrxiv.7501901.v1

Posted

Dec 26, 2018

Debbie Zhuang, Marc Riera, Gregory K. Schenter, John Fulton, Paesani Lab

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

10.26434/chemrxiv.7502210.v1

Posted

Dec 26, 2018

Wei Chen, ChiAn Cheng, Emily Cosco, Shyam Ramakrishnan, Jakob Lingg, Oliver Bruns, Jeffrey I. Zink, Ellen Sletten

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

10.26434/chemrxiv.7503506.v1

Posted

Dec 26, 2018

Qinghua Liao, Malin Lüking, Dennis M. Krüger, Sebastian Deindl, Johan Elf, Peter M. Kasson, Shina Caroline Lynn Kamerlin

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

10.26434/chemrxiv.7504313.v1

Posted

Dec 26, 2018

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

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

10.26434/chemrxiv.7505486.v1

Posted

Dec 26, 2018

Xu Zhu, Christopher C. McAtee, Corinna Schindler

Bioinspired Syntheses of Herqulines B and C from Cyclodipeptide Mycocyclosin

10.26434/chemrxiv.7505654.v1

Posted

Dec 26, 2018

Yoji Horii, Yuki Kanegae, Kiyonori Takahashi, Akira Fuyuhiro, Hal Suzuki, Motohiro Nakano

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

10.26434/chemrxiv.7506023.v1

Posted

Dec 26, 2018

Greg W. Trieger, Stephen Verespy, Philip L.S.M. Gordts, Kamil Godula

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

Version undefined posted 27 December 2018

Posted

Dec 27, 2018

10.26434/chemrxiv.7522784.v1

Christopher Gerry, Zhenhua Yang, Michele Stasi, Stuart Schreiber

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

Version undefined posted 27 December 2018

Posted

Dec 27, 2018

10.26434/chemrxiv.7523309.v1

David Maria Tobaldi, Luc Lajaunie, Miguel López‐Haro, Rute Ferreira, Matteo Leoni, Maria Paula Seabra, José Calvino, Luís Carlos, Joao Antonio Labrincha

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

Version undefined posted 28 December 2018

Posted

Dec 28, 2018

10.26434/chemrxiv.7527572.v1

Jatin Kumar, Qianxiao Li, Karen Y.T. Tang, Tonio Buonassisi, Anibal L. Gonzalez-Oyarce, Jun Ye

Machine Learning Enables Polymer Cloud-Point Engineering via Inverse Design

Version undefined posted 28 December 2018

Posted

Dec 28, 2018

10.26434/chemrxiv.7528343.v1

Ju Wu, Yingchao Dou, Régis Guillot, Cyrille Kouklovsky, Guillaume Vincent

Electrochemical Dearomative 2,3-Difunctionalization of Indoles

Version undefined posted 28 December 2018

Posted

Dec 28, 2018

10.26434/chemrxiv.7528370.v1

Aharon Gomez Llanos, Esteban Vöhringer-Martinez

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

10.26434/chemrxiv.7233152.v2

Posted

Dec 31, 2018

Oscar A. Douglas-Gallardo, David A. Sáez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

10.26434/chemrxiv.6983264.v2

Posted

Dec 31, 2018

Deepak K. Sharma, Spencer T. Adams, Kate L. Liebmann, Adam Choi, Stephen Miller

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

10.26434/chemrxiv.7528946.v1

Posted

Dec 31, 2018

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

Jörg Saßmannshausen

10.26434/chemrxiv.7530854.v1

Posted

Dec 31, 2018

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

Zion Elani

10.26434/chemrxiv.7480070.v1

Posted

Dec 31, 2018

Jyoti Lather, Pooja Bhatt, Anoop Thomas, Thomas W. Ebbesen, Jino George

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