Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model

Molecular Physics

Volumn 101, Issue 13, 2003, Pages 1945-1953

  Aquilante, F ^a   Cossi, M ^a   Crescenzi, O ^a   Scalmani, G ^a   Barone, V ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; COMPUTER SIMULATION; CONTINUUM MECHANICS; ELECTRONIC PROPERTIES; MOLECULAR DYNAMICS; PHASE DIAGRAMS; PROBABILITY DENSITY FUNCTION; SOLUTIONS; ULTRAVIOLET SPECTROSCOPY;

MOLECULAR DYNAMIC SIMULATION; POLARIZABLE CONTINUUM MODEL; QUANTUM MECHANICAL TREATMENT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

QUANTUM THEORY;

EID: 0242345989     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/0026897031000109284     Document Type: Article

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