Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation-Reference-Cited by-同舟云学术

Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation

Published:2016-02-10 Issue:3 Volume:12 Page:974-982
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Martín-Sómer Ana¹²³,Yáñez Manuel¹,Hase William L.⁴,Gaigeot Marie-Pierre²³⁵,Spezia Riccardo²³

Affiliation:

1. Departamento de Química, Facultad de Ciencias, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E-28049 Madrid, Spain

2. Université d’Evry Val d’Essonne, UMR 8587 LAMBE, Boulevard F. Mitterrand, 91025 Evry Cedex, France

3. CNRS, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, UMR 8587, F-91025 Evry Cedex, France

4. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States

5. Institut Universitaire de France (IUF), 103 Blvd. St. Michel, 75005 Paris, France

Funder

Welch Foundation

Agence Nationale de la Recherche

Ministerio de Economía y Competitividad

European Cooperation in Science and Technology

Comunidad de Madrid

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01135

Reference46 articles.

1. Theoretical and Experimental Investigation of the Dynamics of the Production of CO from the CH3 + O and CD3 + O Reactions

2. Ab Initio Direct Dynamics Study of Cyclopropyl Radical Ring-Opening

3. A S N 2 Reaction That Avoids Its Deep Potential Energy Minimum

4. Dynamics-Driven Reaction Pathway in an Intramolecular Rearrangement

5. Reaction Products with Internal Energy beyond the Kinematic Limit Result from Trajectories Far from the Minimum Energy Path: An Example from H + HBr → H2 + Br

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