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Theoretical and Computational Chemistry

Working Paper

Metadynamics simulations with Bohmian-style bias potential

Denis Tikhonov

Version 2 posted 06 April 2023

292

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Physical Chemistry

Working Paper

Proton-Coupled Triplet-Triplet Energy Transfer: Carbon Monoxide Photorelease from Porphyrin-Flavonol Hybrids

Andrea Ramundo, Jiri Janos, Lucie Muchova, Maria Srankova, Libor Vitek, Petr Slavicek, Petr Klán

Version 1 posted 14 December 2022

507

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1

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Theoretical and Computational Chemistry

Working Paper

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

Yuzhuo Yang, Yuzhe Zhang, Yang Yang, Xi Xu

Version 1 posted 14 October 2024

48

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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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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

488

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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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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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Theoretical and Computational Chemistry

Working Paper

Proton Transfer in Bulk Water using the Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

Hiroshi C. Watanabe, Masayuki Yamada, Yohichi Suzuki

Version 3 posted 31 December 2020

782

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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

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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Refine Search

36 results in Proton Transfer in Keywords: Proton Transfer

Metadynamics simulations with Bohmian-style bias potential

Proton-Coupled Triplet-Triplet Energy Transfer: Carbon Monoxide Photorelease from Porphyrin-Flavonol Hybrids

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

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

How [FeFe]-Hydrogenase Facilitates Bidirectional Proton Transfer

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

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

Proton Transfer in Bulk Water using the Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

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

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

36 results in Keywords: Proton Transfer