Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment

Journal of Physical Chemistry A

Volumn 114, Issue 2, 2010, Pages 745-754

  Böckmann, Marcus ^a   Doltsinis, Nikos L ^a,b   Marx, Dominik ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BOND ANGLE; BULK LIQUID; CAR-PARRINELLO MOLECULAR DYNAMICS; DIHEDRAL ANGLES; GASPHASE; MOLECULAR MECHANICALS; MOLECULAR MOTIONS; NEAREST-NEIGHBOR INTERACTIONS; NON-ADIABATIC; NON-ADIABATIC COUPLING; NONRADIATIVE DECAYS; ON THE FLIES; PEDAL MOTION; PHENYL RINGS; PHOTOSWITCHING; PICOSECOND REGIME; QM/MM METHOD; SUBPICOSECOND REGIME;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ISOMERIZATION; MOLECULAR DYNAMICS; REACTION KINETICS; VIBRATIONS (MECHANICAL);

LIQUIDS;

AZO COMPOUND; AZOBENZENE;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; GAS; ISOMERISM; MOLECULAR DYNAMICS; PHOTOCHEMISTRY; QUANTUM THEORY;

ALGORITHMS; AZO COMPOUNDS; COMPUTER SIMULATION; GASES; ISOMERISM; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PHOTOCHEMICAL PROCESSES; QUANTUM THEORY;

EID: 75249099972     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp910103b     Document Type: Article

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