BARONE, VINCENZO
BARONE, VINCENZO
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants
2006-01-01 Barone, Vincenzo; F., De Rienzo; Langella, Emma; M. C., Menziani; Rega, Nadia; A., Sola
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
2008-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
A plane wave implementation of the polarizable continuum model
2000-01-01 De Angelis, F.; Sgamellotti, A.; Cossi, M.; Rega, Nadia; Barone, Vincenzo
A polarizable continuum approach for the study of heterogeneous dielectric environments
2006-01-01 M. F., Iozzi; Cossi, Maurizio; R., Improta; Rega, Nadia; Barone, Vincenzo
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties
2006-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Accurate density functional calculations of near-edge X-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: The role of self-interaction and long-range effects
2008-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil
2004-01-01 Barone, Vincenzo; Festa, Gaetano; A., Grandi; Rega, Nadia; N., Sanna
Computation of protein pK's values by an integrated density functional theory/polarizable contimuum model approach
2004-01-01 Barone, Vincenzo; R., Improta; Rega, Nadia
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional / continuum solvent model
2002-01-01 Langella, E.; Rega, Nadia; Improta, R.; Crescenzi, O.; Barone, Vincenzo
Conformational behavior of macromolecules in solution by the polarizable continuum model in quantum mechanical and molecular mechanical frames. Homopolypeptides of alpha-aminoisobutyric acid as test cases
2001-01-01 Improta, R.; Rega, Nadia; Aleman, C.; Barone, Vincenzo
Finite elements molecular surfaces in continuum solvent models for large chemical systems
2002-01-01 Scalmani, G.; Rega, Nadia; Cossi, M.; Barone, Vincenzo
HYBRID DESCRIPTION OF SOLVENT EFFECTS IN AB INITIO CALCULATIONS
2004-01-01 Cossi, Maurizio; Rega, Nadia; R., Improta; Crescenzi, Orlando; Barone, Vincenzo
Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study
2008-01-01 Pavone, Michele; Rega, Nadia; Barone, Vincenzo
Improving performance of polarizable continuum model for study of large molecules in solution
1999-01-01 Rega, Nadia; Cossi, M.; Barone, Vincenzo
Medium-dependent competitive pathways in the reactions of polyunsaturated fatty acids with nitric oxide in the presence of oxygen. Structural characterisation of nitration products and a theoretical mechanistic insight
1999-01-01 D'Ischia, Marco; Rega, Nadia; Barone, Vincenzo
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions
2008-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
New computational strategies for the quantum mechanical study of biological systems in condesed phases
2001-01-01 Adamo, C.; Cossi, M.; Rega, Nadia; Barone, Vincenzo
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions
2006-01-01 Rega, Nadia; Brancato, Giuseppe; Barone, Vincenzo
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
2008-01-01 Barone, Vincenzo; Improta, Roberto; Rega, Nadia
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells
2006-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo