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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

Version 2 posted 03 November 2020

694

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Physical Chemistry

Working Paper

DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

Abderrhamane Semmeq, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit, Antonio Monari

Version 1 posted 16 April 2020

303

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Theoretical and Computational Chemistry

Working Paper

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Anna I. Krylov, Alexander Nemukhin

Version 1 posted 26 July 2019

508

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Biological and Medicinal Chemistry

Working Paper

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

Laura Zanetti-Polzi, Micholas Smith, Chris Chipot, James C. Gumbart, Diane L. Lynch, Anna Pavlova, Jeremy C. Smith, Isabella Daidone

Version 2 posted 12 January 2021

882

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Physical Chemistry

Working Paper

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Zhaoxi Sun

Version 1 posted 09 February 2021

416

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1

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Analytical Chemistry

Working Paper

Real-time Detection and Tandem Mass Spectrometry of Secondary Organic Aerosols with a Quadrupole Ion Trap

G. Asher Newsome, Elias P. Rosen, Richard M. Kamens, Gary L. Glish

Version 1 posted 10 July 2020

368

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Organic Chemistry

Working Paper

Revision of the crystal structure of “‘bis glycine’ squarate” [Tyagi et al., RSC Adv., 2016, 6, 24565]

Rüdiger W. Seidel

Version 1 posted 29 May 2018

613

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Physical Chemistry

Working Paper

Zero-Field Nuclear Magnetic Resonance of Chemically Exchanging Systems

Danila Barskiy, Michael C. D. Tayler, Irene Marco-Rius, John Kurhanewicz, Daniel B. Vigneron, Sevil Cikrikci, Ayca Aydogdu, Moritz Reh, Andrey Pravdivtsev, Jan-Bernd Hövener, John W. Blanchard, Teng Wu, Dmitry Budker, Alexander Pines

Version 2 posted 05 February 2019

945

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Organic Chemistry

Working Paper

Proton Transfer and Kinetic Isotope Effect in Morita-Baylis-Hillman Reaction Under Solvent Effects. a Detailed Computational Study

Veejendra Yadav

Version 1 posted 16 March 2021

258

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Physical Chemistry

Working Paper

Interfacial Acidity on Oxide Surfaces: A Scaling Paradigm and the Role of the Hydrogen Bond

Robert Chapleski, Azhad U. Chowdhury, Kyle Mason, Robert Sacci, Benjamin Doughty, Sharani Roy

Version 1 posted 09 April 2020

514

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Refine Search

36 results in proton transfer in Keywords: proton transfer

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Real-time Detection and Tandem Mass Spectrometry of Secondary Organic Aerosols with a Quadrupole Ion Trap

Revision of the crystal structure of “‘bis glycine’ squarate” [Tyagi et al., RSC Adv., 2016, 6, 24565]

Zero-Field Nuclear Magnetic Resonance of Chemically Exchanging Systems

Proton Transfer and Kinetic Isotope Effect in Morita-Baylis-Hillman Reaction Under Solvent Effects. a Detailed Computational Study

Interfacial Acidity on Oxide Surfaces: A Scaling Paradigm and the Role of the Hydrogen Bond

36 results in Keywords: proton transfer