Solvent effects on the UV (n → π*) and NMR (13C and17O) spectra of acetone in aqueous solution. an integrated car-parrinello and DFT/PCM approach

Journal of Physical Chemistry B

Volumn 109, Issue 1, 2005, Pages 445-453

  Crescenzi, Orlando ^a   Pavone, Michele ^a   De Angelis, Filippo ^b   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULES; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; SOLUTIONS; SOLVENTS; STRUCTURAL ANALYSIS; ULTRAVIOLET RADIATION;

DENSITY FUNCTIONAL THEORY (DFT); POLRIZABLE CONTINUUM MODEL (PCM); QUANTUM MECHANICAL (QM) LEVEL; SOLVENT EFFECTS;

ACETONE;

EID: 84962440857     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046334i     Document Type: Article

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