title: Ab Initio Molecular Dynamics Study of Mg(2+) and Ca(2+) Ions in Liquid Methanol.
abstract: Ab initio Car-Parrinello molecular dynamics simulations have been performed in order to investigate the solvation properties of Mg(2+) and Ca(2+) in fully deuterated methanol solution to better understand polarization effects induced by the ions. Charge transfer and dipole moment calculations have been performed to give more detailed insight on the role of the electronic reorganization and its effect on the first solvation shell stability. The perturbation of the methanol H-bond network has been investigated.
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italia, and European Laboratory for Nonlinear Spectroscopy (LENS), via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze, Italia.
authors.forename: Cristian
authors.initials: C
authors.lastname: Faralli
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italia, and European Laboratory for Nonlinear Spectroscopy (LENS), via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze, Italia.
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italia, and European Laboratory for Nonlinear Spectroscopy (LENS), via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze, Italia.
authors.forename: Gianni
authors.initials: G
authors.lastname: Cardini
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italia, and European Laboratory for Nonlinear Spectroscopy (LENS), via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze, Italia.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Schettino