Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach

Journal of Chemical Physics

Volumn 132, Issue 23, 2010, Pages

  Murugan, N Arul ^a   Jha, Prakash Chandra ^b   Rinkevicius, Z ^a   Ruud, Kenneth ^b   Ågren, Hans ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CAR-PARRINELLO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CENTER OF MASS; CONFIGURATION INTERACTIONS; ELECTRONIC EXCITATION ENERGY; GASPHASE; HYDRATION SHELL; NON-POLAR SOLVENTS; ORGANIC DYE MOLECULES; PHENOL BLUE; QUANTUM MECHANICS; RADIAL DISTRIBUTION FUNCTIONS; SOLVATION SHELL; SOLVATOCHROMIC SHIFTS; SOLVENT MOLECULES;

DISTRIBUTION FUNCTIONS; GAS ABSORPTION; GASES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; PHENOLS; QUANTUM THEORY; SOLVATION; SOLVENTS;

DYNAMICS;

ANILINE DERIVATIVE; BENZOQUINONE DERIVATIVE; COLORING AGENT; PHENOL BLUE; SOLVENT; WATER;

ABSORPTION; ARTICLE; CHEMISTRY; COLOR; CONFORMATION; GAS; MOLECULAR DYNAMICS; QUANTUM THEORY; SPECTROSCOPY; TEMPERATURE;

ABSORPTION; ANILINE COMPOUNDS; BENZOQUINONES; COLOR; COLORING AGENTS; GASES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLVENTS; SPECTRUM ANALYSIS; TEMPERATURE; WATER;

EID: 77953838065     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3436516     Document Type: Article

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