Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM/MM molecular dynamics simulations

Journal of Chemical Physics

Volumn 139, Issue 21, 2013, Pages

  Nakayama, Akira ^a   Arai, Gaku ^a   Yamazaki, Shohei ^a,b   Taketsugu, Tetsuya ^a  

^a HOKKAIDO UNIVERSITY   (Japan)

^b HIROSAKI UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE; DEACTIVATION PATHWAYS; MOLECULAR DYNAMICS SIMULATIONS; NON-RADIATIVE DEACTIVATION; NONRADIATIVE DEACTIVATION PROCESS; OUT-OF-PLANE DISPLACEMENT; QUANTUM MECHANICS/MOLECULAR MECHANICS; SECOND ORDER PERTURBATION THEORY;

EXCITED STATES; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULES; POTENTIAL ENERGY; SOLVENTS;

SOLUTIONS;

THYMINE; WATER;

ARTICLE; CHEMISTRY; GAS; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

GASES; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; THERMODYNAMICS; THYMINE; WATER;

EID: 84903362838     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4833563     Document Type: Article

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