Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.

Drwal, Daria; Matousek, Mikulas; Golub, Pavlo; Tucholska, Aleksandra; Hapka, Michal; Brabec, Jiri; Veis, Libor; Pernal, Katarzyna.

Afiliação

Drwal D; Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, Poland.
Matousek M; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejskova 3, 18223 Prague 8, Czech Republic.
Golub P; Faculty of Mathematics and Physics, Charles University, 12116 Prague, Czech Republic.
Tucholska A; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejskova 3, 18223 Prague 8, Czech Republic.
Hapka M; Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, Poland.
Brabec J; Faculty of Chemistry, University of Warsaw, ul. L. Pasteura 1, 02-093 Warsaw, Poland.
Veis L; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejskova 3, 18223 Prague 8, Czech Republic.
Pernal K; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejskova 3, 18223 Prague 8, Czech Republic.

J Chem Theory Comput ; 19(21): 7606-7616, 2023 Nov 14.

Article em En | MEDLINE | ID: mdl-37864544

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article