The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions-Reference-Cited by-同舟云学术

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The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions

Published:2022-09-02 Issue:27 Volume:43 Page:1830-1838
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Kossaka Macedo Gabriel¹^ORCID,Haiduke Roberto Luiz Andrade¹

Affiliation:

1. Department of Chemistry and Molecular Physics São Carlos Institute of Chemistry, University of São Paulo São Paulo Brazil

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de São Paulo

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26985

Reference68 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

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

4. The performance of a family of density functional methods

5. Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

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1. Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional;Theoretical Chemistry Accounts;2023-01

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