Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States-Reference-Cited by-同舟云学术

Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

Published:2019-08-21 Issue:10 Volume:15 Page:5426-5439
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bofill Josep Maria^ORCID,Ribas-Ariño Jordi,Valero Rosendo,Albareda Guillermo¹,Moreira Ibério de P. R.^ORCID,Quapp Wolfgang²^ORCID

Affiliation:

1. Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany

2. Mathematisches Institut, Universität Leipzig, PF 100920, D-04009 Leipzig, Germany

Funder

Ministerio de Econom??a y Competitividad

Generalitat de Catalunya

European Commission

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01061

Reference70 articles.

1. The gentlest ascent dynamics

2. Ab initio potential energy surface for linear H3

3. On the H+F2→HF+F reaction. An ab initio potential energy surface

4. Analysis of an energy minimization method for locating transition states on potential energy hypersurfaces

5. Use and abuse of the distinguished-coordinate method for transition-state structure searching

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