Archive | ChemRxiv | Cambridge Open Engage

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

Posted

Dec 03, 2018

10.26434/chemrxiv.7408748.v1

10.26434/chemrxiv.7403630.v2

Perception of Chemical Bonds via Machine Learning

Christoph Loschen

Posted

Dec 03, 2018

xuejun guo, Dong Yang, Xiangyuan Zhang

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

Posted

Dec 03, 2018

10.26434/chemrxiv.7409888.v1

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

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

Posted

Dec 04, 2018

10.26434/chemrxiv.7358663.v1

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

Aminoxyl-Catalyzed Electrochemical Diazidation of Alkenes

Posted

Dec 05, 2018

10.26434/chemrxiv.7413602.v2

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

Posted

Dec 05, 2018

10.26434/chemrxiv.7204847.v2

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

Posted

Dec 05, 2018

10.26434/chemrxiv.7410908.v1

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

Posted

Dec 05, 2018

10.26434/chemrxiv.7415603.v1

Zoi Salta, Agnie M. Kosmas, Oscar Ventura

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

Posted

Dec 05, 2018

10.26434/chemrxiv.7416227.v1

Ravi Shankar, Sofia Marchesini, Camille Petit

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

Posted

Dec 05, 2018

10.26434/chemrxiv.7416503.v1

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+

Posted

Dec 05, 2018

10.26434/chemrxiv.7418429.v1

Vaibhav Dixit, Yashita Y. Singh

How Much Aromatic Naphthalene and Graphene Are?

Posted

Dec 06, 2018

10.26434/chemrxiv.7422683.v1

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

Posted

Dec 06, 2018

10.26434/chemrxiv.7406618.v1

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

Dienamine-Induced Divinylcyclopropane-Cycloheptadiene Rearrangements

Posted

Dec 06, 2018

10.26434/chemrxiv.7427345.v1

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

Posted

Dec 06, 2018

10.26434/chemrxiv.7427867.v1

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

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

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

Posted

Dec 10, 2018

10.26434/chemrxiv.7433969.v1

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

Posted

Dec 10, 2018

10.26434/chemrxiv.7436795.v1

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

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

Posted

Dec 10, 2018

10.26434/chemrxiv.7439159.v1

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

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

Posted

Dec 10, 2018

10.26434/chemrxiv.7439192.v1

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

Posted

Dec 10, 2018

10.26434/chemrxiv.7442303.v1

João R. Robalo, Ana Vila Verde

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

Posted

Dec 10, 2018

10.26434/chemrxiv.7442648.v1

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

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

Posted

Dec 10, 2018

10.26434/chemrxiv.7411172.v2

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

Posted

Dec 10, 2018

10.26434/chemrxiv.7208531.v2

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

Posted

Dec 11, 2018

10.26434/chemrxiv.7314929.v4

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

Posted

Dec 11, 2018

10.26434/chemrxiv.7443971.v1

Shannon Houck, Nicholas Mayhall

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

Posted

Dec 11, 2018

10.26434/chemrxiv.7445939.v1

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

Ferroelectricity and Large Piezoelectric Response of AlN/ScN Superlattice

Posted

Dec 11, 2018

10.26434/chemrxiv.7447481.v1

Laurent Souqui, Henrik Pedersen, Hans Högberg

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

Posted

Dec 11, 2018

10.26434/chemrxiv.7447397.v1

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

Posted

Dec 11, 2018

10.26434/chemrxiv.7447490.v1

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

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

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7454420.v1

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7455239.v1

Chemical Education

Clotilde Vié, Jacques Fattaccioli, philippe jacq

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7450898.v1

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

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7456322.v1

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7458719.v1

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7460618.v1

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7460714.v1

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7460852.v1

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

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

Posted

Dec 13, 2018

10.26434/chemrxiv.7283474.v4

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

Posted

Dec 13, 2018

10.26434/chemrxiv.6854990.v2

10.26434/chemrxiv.7165468.v2

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

Michael Fischer

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

Posted

Dec 14, 2018

10.26434/chemrxiv.7461161.v1

Birte Zimmermann, Johannes F. Teichert

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

Posted

Dec 14, 2018

10.26434/chemrxiv.7461569.v1

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

Posted

Dec 14, 2018

10.26434/chemrxiv.7462067.v1

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

Posted

Dec 14, 2018

10.26434/chemrxiv.7464776.v1

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

Posted

Dec 14, 2018

10.26434/chemrxiv.7464803.v1

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

Posted

Dec 14, 2018

10.26434/chemrxiv.7466591.v1

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

Posted

Dec 14, 2018

10.26434/chemrxiv.7466633.v1

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

Monodisperse Polysarcosine-based Highly-loaded Antibody-Drug Conjugates

Posted

Dec 17, 2018

10.26434/chemrxiv.7388162.v2

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7468070.v1

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7346060.v2

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

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7468703.v1

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7469726.v1

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7471202.v1

Sina Chiniforoush, Christopher J. Cramer

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7471223.v1

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7471508.v1

Koen Vercruysse, Jayla Moore

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7471388.v1

Koen Vercruysse, Iesha Brown, Sha'Kendria Summers

Using Melanogenesis to Study Antioxidants

Posted

Dec 17, 2018

10.26434/chemrxiv.7471397.v1

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

Posted

Dec 17, 2018

10.26434/chemrxiv.7472051.v1

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

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

Posted

Dec 18, 2018

10.26434/chemrxiv.7476347.v1

Steven Daly, Massimiliano Porrini, Frédéric Rosu, Valerie Gabelica

Electronic Spectroscopy of Isolated DNA Polyanions

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

Posted

Dec 19, 2018

10.26434/chemrxiv.7303988.v2

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

Posted

Dec 19, 2018

10.26434/chemrxiv.7479665.v1

Yaroslav Boyko, Christopher Huck, David Sarlah

The Total Synthesis of Rhabdastrellic Acid A

Posted

Dec 19, 2018

10.26434/chemrxiv.7479944.v1

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

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

Posted

Dec 19, 2018

10.26434/chemrxiv.7482098.v1

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

Posted

Dec 19, 2018

10.26434/chemrxiv.7485011.v1

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

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

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7491455.v1

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

A Thermochemical Computational Study on Hydroxyquinolines and their Azulene Analogues

Posted

Dec 21, 2018

10.26434/chemrxiv.7495808.v1

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

Simulating Water Exchange to Buried Binding Sites

Posted

Dec 21, 2018

10.26434/chemrxiv.7496102.v1

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7496294.v1

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

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7496591.v1

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7496612.v1

Energy

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

Sb-Si Alloys and Multilayers for Sodium Ion Battery Anodes

Posted

Dec 21, 2018

10.26434/chemrxiv.7496621.v1

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7496627.v1

Mahbod Morshedi, Stephanie Boer, Michael Thomas, Nicholas White

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7497803.v1

Purushottam Dixit, Ken Dill

Building Markov State Models Using Optimal Transport Theory

Posted

Dec 21, 2018

10.26434/chemrxiv.7498229.v1

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7498748.v1

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7499288.v1

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

Posted

Dec 21, 2018

10.26434/chemrxiv.7492631.v2

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

Posted

Dec 26, 2018

10.26434/chemrxiv.7501892.v1

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

Posted

Dec 26, 2018

10.26434/chemrxiv.7501901.v1

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

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

Posted

Dec 26, 2018

10.26434/chemrxiv.7502210.v1

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

Posted

Dec 26, 2018

10.26434/chemrxiv.7503506.v1

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

Posted

Dec 26, 2018

10.26434/chemrxiv.7504313.v1

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

Posted

Dec 26, 2018

10.26434/chemrxiv.7505486.v1

Xu Zhu, Christopher C. McAtee, Corinna Schindler

Bioinspired Syntheses of Herqulines B and C from Cyclodipeptide Mycocyclosin

Posted

Dec 26, 2018

10.26434/chemrxiv.7505654.v1

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

Posted

Dec 26, 2018

10.26434/chemrxiv.7506023.v1

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

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

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

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

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

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

Posted

Dec 31, 2018

10.26434/chemrxiv.7233152.v2

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

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Posted

Dec 31, 2018

10.26434/chemrxiv.6983264.v2

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

Posted

Dec 31, 2018

10.26434/chemrxiv.7528946.v1

10.26434/chemrxiv.7530854.v1

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

Jörg Saßmannshausen

Posted

Dec 31, 2018

10.26434/chemrxiv.7480070.v1

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

Zion Elani

Posted

Dec 31, 2018