title: Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach.
abstract: The accurate reproduction of ultraviolet and nuclear magnetic resonance spectra of acetone in aqueous solution is used as a test of an integrated computational tool rooted in the density functional theory, the polarizable continuum model, and the Car-Parrinello dynamics. The analysis and solution of several conceptual and practical issues results in a robust and effective approach, which also can be used by nonspecialists and provides a general and powerful complement to experimental techniques.
authors.affiliation: Dipartimento di Chimica, Università di Napoli Federico II, Complesso Universitario di Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy.
authors.forename: Orlando
authors.initials: O
authors.lastname: Crescenzi
authors.forename: Michele
authors.initials: M
authors.lastname: Pavone
authors.forename: Filippo
authors.initials: F
authors.lastname: De Angelis
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone