A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution

Physical Chemistry Chemical Physics

Volumn 5, Issue 21, 2003, Pages 4798-4805

  Sulpizi, M ^a   Carloni, P ^b,c   Hutter, J ^d   Rothlisberger, U ^a  

^a EPFL   (Switzerland)

^b SISSA   (Italy)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^d UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; AMINOCOUMARIN DERIVATIVE; COUMARIN DERIVATIVE; SOLVENT; UNCLASSIFIED DRUG; WATER;

ABSORPTION SPECTROSCOPY; ALKYLATION; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; CHROMATOPHORE; CORRELATION COEFFICIENT; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD; EXCITATION; GAS; HYBRID; HYDROGEN BOND; MOLECULAR MECHANICS; OPTICAL ROTATION; PROTON TRANSPORT; QUANTITATIVE ANALYSIS; SIMULATION; SOLVATION; TECHNIQUE; THEORY;

EID: 0242408307     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b305846h     Document Type: Article

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