QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water

ChemPhysChem

Volumn 4, Issue 11, 2003, Pages 1177-1182

  Röhrig, Ute F ^a   Frank, Irmgard ^b   Hutter, Jürg ^c   Laio, Alessandro ^a   VandeVondele, Joost ^a   Rothlisberger, Ursula ^a,d  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF MUNICH   (Germany)

^c UNIVERSITY OF ZURICH   (Switzerland)

^d EPFL   (Switzerland)

Author keywords

Absorption; Density functional calculations; Fluorescence; Molecular dynamics; Solvent effects

Indexed keywords

ABSORPTION; ACETONE; BLUE SHIFT; DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; FLUORESCENCE; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM OPTICS; RED SHIFT; SOLVENTS;

CAR-PARRINELLO MOLECULAR-DYNAMICS; ELECTRONICALLY EXCITED STATE; EXCITED SINGLET STATE; EXCITED-STATE DYNAMICS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL APPROACHES; RESTRICTED OPEN SHELL KOHN SHAMS; SOLVENT EFFECTS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

EXCITED STATES;

ACETONE; WATER;

ABSORPTION SPECTROSCOPY; ARTICLE; CHROMATOPHORE; ENERGY YIELD; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PHASE TRANSITION; QUANTUM MECHANICS; REACTION ANALYSIS; SOLVENT EFFECT; STRUCTURE ANALYSIS;

EID: 0345276570     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200300650     Document Type: Article

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