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

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

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 43(2022), 27 vom: 15. Okt., Seite 1830-1838
Auteur principal: Kossaka Macedo, Gabriel (Auteur)
Autres auteurs: Haiduke, Roberto Luiz Andrade
Format: Article en ligne
Langue:English
Publié: 2022
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article DFT methods barrier height interacting quantum atom quantum theory of atoms in molecules transition state
Accès en ligne Volltext