Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces An excited state proton transfer reaction as case study

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces : An excited state proton transfer reaction as case study

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 38(2017), 14 vom: 30. Mai, Seite 1084-1092
Auteur principal: Savarese, Marika (Auteur)
Autres auteurs: Raucci, Umberto, Fukuda, Ryoichi, Adamo, Carlo, Ehara, Masahiro, Rega, Nadia, Ciofini, Ilaria
Format: Article en ligne
Langue:English
Publié: 2017
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Research Support, Non-U.S. Gov't TD-DFT excited state polarity excited state proton transfer functional performance
Accès en ligne Volltext