Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?-Reference-Cited by-同舟云学术

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Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?

Published:2015-09-15 Issue:1 Volume:114 Page:21-33
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Yu Li-Juan,Sarrami Farzaneh,O'Reilly Robert J.,Karton Amir

Funder

Australian Research Council (ARC) Discovery Early Career Researcher Award to A.K.

Publisher

Informa UK Limited

Subject

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

Link

http://www.tandfonline.com/doi/pdf/10.1080/00268976.2015.1081418

Reference98 articles.

1. Jacob’s ladder of density functional approximations for the exchange-correlation energy

2. OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory

3. Evaluation of transition state properties by density functional theory

4. The role of the basis set: Assessing density functional theory

5. Development of density functionals for thermochemical kinetics

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