Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution

Ab initio molecular dynamics (AIMD) simulations are performed to investigate the excited state dynamics of coumarin 151 (C151) in the gas phase and in water solution at the CASSCF level of theory with segmented DZP basis sets, where in the latter case effective fragment potentials (EFP) are used. Th...

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Veröffentlicht in:	International journal of quantum chemistry 2009, Vol.109 (10), p.2308-2318
Hauptverfasser:	Kina, Daisuke, Arora, Pooja, Nakayama, Akira, Noro, Takeshi, Gordon, Mark S., Taketsugu, Tetsuya
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio molecular dynamics coumarin 151 effective fragment potential QM/MM
Online-Zugang:	Volltext
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