A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates.

Liu, Wenlan; Canola, Sofia; Köhn, Andreas; Engels, Bernd; Negri, Fabrizia; Fink, Reinhold F.

Liu W; Chongqing Key Laboratory of Green Synthesis and Applications & College of Chemistry, Chongqing Normal University, Chongqing 401331, China.
Canola S; Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Köhn A; Institute of Physical and Theoretical Chemistry, Auf der Morgenstelle 18, University of Tübingen, 72076 Tübingen, Germany.
Engels B; Institute of Physical and Theoretical Chemistry, Auf der Morgenstelle 18, University of Tübingen, 72076 Tübingen, Germany.
Negri F; Universitá di Bologna Dipartimento di Chimica 'G. Ciamician', Via F. Selmi 2, Bologna 40126, Italy.
Fink RF; Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.

J Comput Chem ; 39(24): 1979-1989, 2018 Sep 15.

Article en En | MEDLINE | ID: mdl-30315587