Calculus of variations as a basic tool for modelling of reaction paths and localisation of stationary points on potential energy surfaces-Reference-Cited by-同舟云学术

Calculus of variations as a basic tool for modelling of reaction paths and localisation of stationary points on potential energy surfaces

Published:2019-09-18 Issue:12 Volume:118 Page:e1667035
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Bofill Josep Maria¹^ORCID,Quapp Wolfgang²^ORCID

Affiliation:

1. Institut de Química Teòrica i Computacional (IQTCUB), and Departament de Química Inorgànica i Orgànica, Secció de Química Orgànica, Universitat de Barcelona, Martí i Franquès, Barcelona, Spain

2. Mathematisches Institut, Universität Leipzig, Leipzig, Germany

Funder

Spanish Ministerio de Economía y Competitividad

Generalitat de Catalunya, Departament d'Empresa i Coneixement

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2019.1667035

Reference69 articles.

1. The path of chemical reactions - the IRC approach

2. The reaction path intrinsic reaction coordinate method and the Hamilton–Jacobi theory

3. How to find a saddle point

4. Transition-state optimizations by trust-region image minimization

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