Vincenzo Barone
Born November 8, 1952 in Ancona, Italy.
Professore di Chimica Teorica e Computazionale Scuola Normale Superiore di Pisa.
Email:vincenzo.barone@sns.it
Web: external link
Author of:
More than 440 scientific papers published in journals of physical and theoretical chemistry and of several book chapters.
Important Contributions:
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Density functional theory:
development and validation of PBE0 and mPW1PW hybrid density functionals;
validation of the DFT theory for the study of spectroscopic properties of molecules,
with special reference to EPR, UV, NMR, IR parameters (with C. Adamo, O. Crescenzi).
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Solvation theory:
improvement of the Polarizable Continuum Model for the calculation of solvation free energies,
implementation of analytical first and second derivatives, extension of the model to the study
of excited states via CASSCF and TD-DFT calculations; linear scaling implementations; development of
mixed discrete-continuum models; implementation of the GLOB model for ab-initio dynamics with non periodic
boundary conditions (with M. Cossi, N. Rega).
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Computational Spectroscopy:
new basis sets for ESR parameters; integrated approaches for line-shapes;
effective Hamiltonians for treating large amplitude nuclear motions; anharmonic contributions
by perturbative and variational methods; vibronic effects in electronic spectra (with P. Cimino, F. Santoro).
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Latest applications:
photoluminescence of nanostructures; photophysics of DNA (with M. Causà, R. Improta).
