Modeling solvatochromism of a quinolinium betaine dye in water solvent using sequential hybrid QM/MM and semicontinuum approach

Journal of Physical Chemistry B

Volumn 115, Issue 5, 2011, Pages 1056-1061

  Murugan, N Arul ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; BENZENE; CHARGE TRANSFER; GAS FUEL PURIFICATION; HYDROGEN BONDS; ION EXCHANGE; LIGHT ABSORPTION; MECHANICS; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLVENTS;

AMBIENT TEMPERATURES; BETAINE DYE; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; EXPERIMENTAL SPECTRA; GAS-PHASE STRUCTURES; GAS-PHASE VALUES; GASPHASE; GEOMETRICAL CHANGES; HYBRID QM/MM; HYDROGEN BONDINGS; INTERMOLECULAR CHARGE TRANSFER; NON-POLAR SOLVENTS; QUANTUM MECHANICS; SEMICONTINUUM; SOLVATOCHROMIC SHIFTS; SOLVATOCHROMISMS; SOLVENT MODEL; WATER SOLVENTS;

WATER ABSORPTION;

EID: 79952845565     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1049342     Document Type: Article

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