Transition State Theory | List of Frontiers open access articles

Original Research

Published on 31 Jan 2022

On-The-Fly Kinetics of the Hydrogen Abstraction by Hydroperoxyl Radical: An Application of the Reaction Class Transition State Theory

in Theoretical and Computational Chemistry

Maciej Baradyn
Artur Ratkiewicz

Frontiers in Chemistry

doi 10.3389/fchem.2021.806873

4,024 views
1 citation

Original Research

Published on 06 Oct 2022

Inefficient intramolecular vibrational energy redistribution for the H + HO2 reaction and negative internal energy dependence for its rate constant

in Chemical Physics and Physical Chemistry

Ahren W. Jasper
Daniel R. Moberg
Yujie Tao
Stephen J. Klippenstein
Raghu Sivaramakrishnan

Frontiers in Physics

doi 10.3389/fphy.2022.1003010

3,078 views
5 citations

Mini Review

Published on 09 Oct 2024

How to simulate dissociative chemisorption of methane on metal surfaces

in Theoretical and Computational Chemistry

Nick Gerrits

Frontiers in Chemistry

doi 10.3389/fchem.2024.1481235

1,772 views
1 citation

Original Research

Published on 05 May 2023

Allosteric modulators of solute carrier function: a theoretical framework

in Membrane Physiology and Membrane Biophysics

D. Boytsov
K. Schicker
E. Hellsberg
M. Freissmuth
W. Sandtner

Frontiers in Physiology

doi 10.3389/fphys.2023.1166450

2,971 views
3 citations

Original Research

Published on 30 Jun 2025

Computational prediction for the formation of amides and thioamides in the gas phase interstellar medium

in Theoretical and Computational Chemistry

Mohamad Akbar Ali
Sorakayala Thripati

Frontiers in Chemistry

doi 10.3389/fchem.2025.1615586

4,104 views
1 citation

Original Research

Published on 14 Mar 2022

QM/MM Study of the H2 Formation on the Surface of a Water Ice Grain Doped With Formaldehyde: Molecular Dynamics and Reaction Kinetics

in Astrochemistry

Boutheïna Kerkeni
Malek Boukallaba
Mariem Hechmi
Denis Duflot
Céline Toubin

Frontiers in Astronomy and Space Sciences

doi 10.3389/fspas.2022.807649

5,329 views
2 citations

Original Research

Published on 26 Mar 2019

Gas Phase Oxidation of Carbon Monoxide by Sulfur Dioxide Radical Cation: Reaction Dynamics and Kinetic Trend With the Temperature

in Chemical Physics and Physical Chemistry

Daniele Catone
Mauro Satta
Antonella Cartoni
Mattea C. Castrovilli
Paola Bolognesi
Stefano Turchini
Lorenzo Avaldi

Frontiers in Chemistry

doi 10.3389/fchem.2019.00140

7,212 views
9 citations

Articles

On-The-Fly Kinetics of the Hydrogen Abstraction by Hydroperoxyl Radical: An Application of the Reaction Class Transition State Theory

Inefficient intramolecular vibrational energy redistribution for the H + HO2 reaction and negative internal energy dependence for its rate constant

How to simulate dissociative chemisorption of methane on metal surfaces

Allosteric modulators of solute carrier function: a theoretical framework

Computational prediction for the formation of amides and thioamides in the gas phase interstellar medium

QM/MM Study of the H2 Formation on the Surface of a Water Ice Grain Doped With Formaldehyde: Molecular Dynamics and Reaction Kinetics

Gas Phase Oxidation of Carbon Monoxide by Sulfur Dioxide Radical Cation: Reaction Dynamics and Kinetic Trend With the Temperature