A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions-Reference-Cited by-同舟云学术

A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions

Published:2005-02-24 Issue:14 Volume:109 Page:6676-6687
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Ensing Bernd¹,Laio Alessandro¹,Parrinello Michele¹,Klein Michael L.¹

Affiliation:

1. Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104-6323, and Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp045571i

Reference36 articles.

1. The path of chemical reactions - the IRC approach

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