Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems

Fewest-switches surface hopping (FSSH) is employed in order to investigate the nonadiabatic excited-state dynamics of thiophene and related compounds and hence to establish a connection between the electronic system, the critical points in configuration space and the deactivation dynamics. The poten...

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Veröffentlicht in:	Theoretical chemistry accounts 2021-04, Vol.140 (4), Article 42
Hauptverfasser:	Heller, Eric R., Joswig, Jan-Ole, Seifert, Gotthard
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Critical point Cures Density functional theory Ductile-brittle transition Dynamics Electronic systems Excitation Festschrift in honour of Fernand Spiegelmann Inorganic Chemistry Intersections Organic Chemistry Photovoltaic cells Physical Chemistry Regular Article Self consistent fields Switches Theoretical and Computational Chemistry
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