Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water

Journal of Chemical Physics

Volumn 135, Issue 5, 2011, Pages

  Wohlgemuth, Matthias ^a   Bonai Kouteck, Vlasta ^b   Mitri, Roland ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DEACTIVATION MECHANISM; DYNAMICAL PROCESS; ELECTRON TRANSFER; EXCITED-STATE DYNAMICS; EXPLICIT WATER; FLUORESCENCE QUANTUM YIELD; INITIAL EXCITATION; INTERNAL CONVERSIONS; MOLECULAR SYSTEMS; NON-ADIABATIC; NON-ADIABATIC DYNAMICS; NON-RADIATIVE RELAXATION; QUANTUM MECHANICAL/MOLECULAR MECHANICAL APPROACHES; RELAXATION CHANNELS; SOLVATED ELECTRON; SOLVATED SYSTEMS; THEORETICAL TREATMENTS; TIME CONSTANTS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-SCALES; ULTRA-FAST; WATER SPHERES;

DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRONIC STATES; GROUND STATE; MOLECULAR MODELING; MOLECULES; QUANTUM THEORY; QUANTUM YIELD; SPHERES;

EXCITED STATES;

EID: 80051674125     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3622563     Document Type: Article

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