- About
- Selected Publications
Email
Website
Director, Scuola Normale Superiore di Pisa, Italy (beginning 11/2016)
Professor, Theoretical and Computational Chemistry, Scuola Normale Superiore di Pisa, Italy
Fellow, European Academy of Sciences
Fellow, International Academy of Quantum Molecular Sciences
Fellow, Royal Society of Chemistry
Ph.D., Chemistry-University of Napoli Federico II
Post Doc, Universities of Marseille, Grenoble, Paris, Erlangen-Nurnberg, Montreal
Contributions to Gaussian: Vibrational spectroscopy (IR, Raman,VCD), Vibrationally-resolved electronic spectroscopy, EPRspectroscopy, multiscale methods (QM/MMpol/PCM)
Research Interests
- Methods rooted inDensity Functional Theory (DFT) and its Time Dependentextension (TD-DFT), including Tight Binding DFT
- Solvation theory
- Computational Spectroscopy
- State-of-the-art applications in Materials Sciences, Life Sciences, and Cultural Heritage
- D. Skouteris, V. Barone, “A new gaussian MCDTH program: Implementation and validation on the levels of the water and glycine molecules”, J. Chem. Phys. 140 (2014) 244104.
- F. Egidi, T. Giovannini, M. Piccardo, “Stereoelectronic, vibrational and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol”, J.Chem. Theory Comput. 10 (2014) 2456.
- G. Mancini, G. Brancato, V. Barone, “Combining the fluctuating charge method, non-periodic boundary conditions and meta-dynamics: aqua ions as case studies”,J.Chem. Theory Comput. 10 (2014) 1150.
- F. Egidi, J. Bloino, C. Cappelli, V. Barone, “A robust and effective time-independent route to the calculation of resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects”, J.Chem. Theory Comput. 10 (2014) 346.
- V. Barone, I. Carnimeo, G. Scalmani, “Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach”, J.Chem. Theory Comput. 9 (2013) 2052.
- A. Baiardi, J. Bloino, V. Barone, “General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Dushinsky Effects”, J.Chem. Theory Comput. 9 (2013) 4097.
- J. Bloino, V. Barone, “A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies”,J. Chem. Phys. 136 (2012) 124108.
- F. Lipparini, C. Cappelli, V. Barone, “Linear response theory and electronic transition energies for a fully polarizable QM/classical Hamiltonian”, J.Chem. Theory Comput. 8 (2012) 4153.
- C. Cappelli, F. Lipparini, J. Bloino, V. Barone, “Toward and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects”, J. Chem. Phys. 135 (2011) 104505.
- V. Barone, I. Cacelli, A. Ferretti. S. Monti, G. Prampolini, “An integrated protocol for the accurate calculation of magnetic interactions in organic magnets”, J.Chem. Theory Comput. 7 (2011) 699.
- F. Trani, V. Barone, “Silicon nanocrystal functionalization: analytic fitting of DFTB parameters”, J.Chem. Theory Comput. 7 (2011) 713.
- F. Lipparini, V. Barone, “Polarizable force fields and polarizable continuum model: a fluctuating charges / PCM approach. I: Theory and Implementation”, J.Chem. Theory Comput. 7 (2011) 3711.
- E. Stendardo, A. Pedone, P. Cimino, M. C. Menziani, O. Crescenzi, V. Barone, “Extension of the AMBER Force-Field for the Study of Large Nitroxides in Condensed Phases: An ab initio Parameterization”, Phys. Chem. Chem. Phys. 12 (2010) 11697.
- G. Brancato, N. Rega, V. Barone, “A hybrid explicit/implicit solvation model for first principle molecular dynamics simulations in condensed phase”, Journal of Chemical Physics 128 (2008) 144501.
- V. Barone, P. Cimino, E. Stendardo, “Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals”, J.Chem. Theory Comput. 4 (2008) 751.
- G.Scalmani, M.J.Frisch, B.Mennucci, J.Tomasi, R.Cammi, V.Barone, “Geometries and Properties of Excited states in the Gas Phase and in Solution. Theory and Application of a Time-Dependent DFT Polarizable Continuum Model”, J. Chem. Phys. 124 (2006) 094107.
- N.Rega, G.Brancato, V.Barone, “Ab-initio molecular dynamics in condensed phase using localized basis functions and non periodic boundary conditions”, Chem. Phys. Lett. 422 (2006)367.
- R. Improta, V. Barone, G. Scalmani, M.J. Frisch, “A State-Specific PCM TD-DFT method for equilibrium and non-equilibrium excited state calculations in solution”, J.Chem. Phys. 125 (2006) 054103.
- V. Barone, “Anharmonic vibrational properties by a fully automated second-order perturbative approach”, J.Chem. Phys. 122 (2005) 014108.
- M.Cossi, N.Rega, G.Scalmani, V.Barone, “Energies, Structures, and Electronic Properties of Molecules in Solution by the C-PCM Solvation Model”, J. Comp. Chem. 24 (2003) 669.
- C.Adamo, M.Cossi, G.Scalmani, V.Barone, “Accurate Static Polarizabilities by Density Functional Theory: Assessment of the PBE0 Model,” Chem. Phys. Lett. 307 (1999) 265.
- C.Adamo,V.Barone, “Toward Reliable Density Functionals Without Adjustable Parameters: the PBE0 Model”, J. Chem. Phys. 110 (1999) 6158.
- M.Cossi, V.Barone, M.Robb, “A Direct Procedure for the Evaluation of Solvent Effects in MC-SCF Calculations,” J.Chem. Phys.111(1999) 5295.
Last update: 10 February 2023
