Search

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

512

Downloads

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

620

Downloads

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

897

Downloads

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

262

Downloads

Physical Chemistry

Working Paper

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Zhaoxi Sun

Version 1 posted 09 February 2021

425

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

A Hydrogen Bond Between Linear Tetrapyrrole and Conserved Aspartate Causes the Far-Red Shifted Absorption of Phytochrome Photoreceptors

Egle Maximowitsch, Tatiana Domratcheva

Version 1 posted 12 May 2020

415

Downloads

4

Citations

Theoretical and Computational Chemistry

Working Paper

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

Shampa Raghunathan

Version 2 posted 05 July 2021

376

Downloads

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

380

Downloads

Biological and Medicinal Chemistry

Working Paper

How [FeFe]-Hydrogenase Facilitates Bidirectional Proton Transfer

Moritz Senger, Viktor Eichmann, Konstantin Laun, Jifu Duan, Florian Wittkamp, Günther Knör, Ulf-Peter Apfel, Thomas Happe, Martin Winkler, Joachim Heberle, Sven T. Stripp

Version 2 posted 26 June 2019

498

Downloads

Theoretical and Computational Chemistry

Review

Surface hopping modeling of charge and energy transfer in complex environments

Josene M. Toldo, Mariana Telles do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti

Version 1 posted 04 January 2023

462

Downloads

1

Citations

Refine Search

38 results in Proton transfer in Keywords: Proton transfer

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

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

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

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

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

A Hydrogen Bond Between Linear Tetrapyrrole and Conserved Aspartate Causes the Far-Red Shifted Absorption of Phytochrome Photoreceptors

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

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

How [FeFe]-Hydrogenase Facilitates Bidirectional Proton Transfer

Surface hopping modeling of charge and energy transfer in complex environments

38 results in Keywords: Proton transfer