Vincenzo Barone

Photo of Enzo Barone

Email: vincenzo.barone@sns.it
Webpage: idea.sns.it

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, EPR spectroscopy, multiscale methods (QM/MMpol/PCM)

Research Interests

  • Methods rooted in Density Functional Theory (DFT) and its Time Dependent extension (TD-DFT), including Tight Binding DFT
  • Solvation theory
  • Computational Spectroscopy
  • State-of-the-art applications in Materials Sciences, Life Sciences and Cultural Heritage

Selected Publications

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.

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.

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.

A.di Matteo, V.Barone, "Development and Validation of Effective Computational strategies for the Study of Metal-Nitroxide systems," J. Phys. Chem. A, 103 (1999) 7676.

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: 22 April 2013