BARONE, VINCENZO
BARONE, VINCENZO
Analytical second derivatives of the free energy in solution by polarizable continuum models
1998 Cossi, M.; Barone, Vincenzo
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
2002 Improta, R.; Barone, Vincenzo; Kudin, K. N.; Scuseria, G. E.
Assessment of a combined QM/MM approach for the study of large nitroxide systems in vacuo and in condensed phases
1998 Barone, Vincenzo; Bencini, A.; Cossi, M.; DI MATTEO, A.; Mattesini, M.
Conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions
2001 Improta, R.; Barone, Vincenzo; Kudin, K. N.; Scuseria, G. E.
Physically motivated density functionals with improved performances: the modified Perdew-Burke-Ernzerhof model
2002 Adamo, C.; Barone, Vincenzo
N atoms recombination on a silica surface: A global theoretical approach
2006 M., Rutigliano; A., Pieretti; M., Cacciatore; N., Sanna; Barone, Vincenzo
Dissociative Electron Transfer in Donor-Peptide-Acceptor Systems: Results for Kinetic Parameters from a Density Functional/Polarizable Continuum Model
2006 Barone, Vincenzo; M. D., Newton; R., Improta
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
2006 R., Improta; Barone, Vincenzo; G., Scalmani; M. J., Frisch
Order Parameters of α,ω-diphenylpolyenes in a nematic Liquid Crystal from an Integrated Computational and 13C NMR Spectroscopic Approach
2006 Benzi, Caterina; Cossi, Maurizio; Barone, Vincenzo; R., Tarroni; C., Zannoni
Development and Validation of an Integrated Computational Approach for the Modeling of cw-ESR Spectra of Free Radicals in Solution: p-(Methylthio)phenyl Nitronylnitroxide in Toluene as a Case Study
2006 Barone, Vincenzo; M., Brustolon; P., Cimino; A., Polimeno; M., Zerbetto; A., Zoleo
Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: a theoretical approach
2006 B., Xerri; C., Morell; A., Grand; J., Cadet; P., Cimino; Barone, Vincenzo
Solvent Effect on the Singlet Excited-state Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water
2006 T., Gustavsson; N., Sarkar; E., Lazzarotto; D., Markovitsi; Barone, Vincenzo; R., Improta
Toward an integrated computational approach to CW-ESR spectra of free radicals
2006 Barone, Vincenzo; A., Polimeno
Computational evidence for a variable first shell coordination of the cadmium (II) ion in aqueous solution
2005 G., Chillemi; Barone, Vincenzo; P., Dangelo; G., Mancini; I., Persson; N., Sanna
Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model
2005 P., Cimino; Barone, Vincenzo
A mean field approach for molecular simulations of fluid systems
2005 Brancato, Giuseppe; A., DI NOLA; Barone, Vincenzo; A., Amadei
Mapping the many electron generalised spin-exchange Hamiltonian to accurate post-HF calculations
2005 I., Ciofini; C., Adamo; Barone, Vincenzo; G., Berthier; A., Rassat
Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules
2005 Barone, Vincenzo; R. G., Viglione
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
2007 F., Santoro; Barone, Vincenzo; R., Improta
Ab Initio Modeling of CW-ESR Spectra of the Double Spin Labeled Peptide Fmoc-(Aib-Aib-TOAC)2-Aib-OMe in Acetonitrile
2007 M., Zerbetto; S., Carlotto; A., Polimeno; A., Corvaja; L., Franco; C., Toniolo; F., Formaggio; Barone, Vincenzo; P., Cimino