The main research interests of Vincenzo Barone are related to a theoretical microscopic approach for the study of structural, dynamic, electronic and spectroscopic properties of complex systems (materials, nanostructures, biomolecules, “soft matter”), as well as of their reactivity. Areas in which the PI has provided remarkable contributions include:
Density functional theory: (i) Development and validation of new density functionals; (ii) validation of DFT for molecular spectroscopy studies; in particular, contributions concerning open shell molecules are widely recognized; (iii) implementation and parameterization of tight-binding (TB) DFT and of its time dependent (TD) extensions (TB-TD-DFT) allowing for a wider range of applications involving both ground and excited electronic states.
Solvation theory with special reference to the Polarisable Continuum Model (PCM): (i) improvement of the model for the calculation of solvation free energies; (ii) implementation of analytical derivatives allowing geometry optimizations in solution; (iii) extension of the model to the description of excited electronic states; (iv) linear scaling implementation paving the way to the study of macromolecules in solution; (v) development of mixed discrete-continuum models for computational spectroscopy, by both time-independent and time-dependent approaches. These advances and (vi) their implementation in popular computational packages have greatly contributed to make PCM the most widely used method for quantum mechanical studies of molecules in condensed phases.
Molecular vibrations: effective treatments of harmonic and anharmonic contributions for processes involving single (vibrational terms) as well as multiple (vibronic effects) electronic states.
Computational spectroscopy: The research activity in this area builds on, and provides a unifying frame for, all the above-mentioned topics. Specific developments, paving the way to the reproduction of spectral line-shapes, concern the effect of large amplitude nuclear motions on spectroscopic observables, and the computation of vibrationally resolved electronic spectra (absorption, emission, circular dichroism, and resonance Raman) for large molecular systems in condensed phases. In the field of ESR spectroscopy, development of a number of computational tools has allowed to account for all the chemical/physical effects modulating the spectral observables, and to compute entire spectra (as opposed to individual parameters) in agreement with experiments.
Barone has authored more than 600 publications in international journals, and during the last 10 years has given more than 70 invited lectures at Italian and foreign institutions (with a total of more than 150 during his whole career). His publications have received over 26000 citations (2189, 2585, 2725, 3055, and 3295 in 2007, 2008, 2009, 2010, and 2011, respectively), with an h-index of 66 (46 for papers published since 2000); 7 papers have been cited more than 1000 times and 36 papers more than 100 times. Both the number of citations and the h-index has been hugely increasing in the last years.
In 2012 was elected as member of the European Academy of Sciences. In 2009 he has obtained the “Sacconi” Medal, which is awarded to chemistry scientists of international fame. In 2008 he was elected as member of the International Academy of Quantum Molecular Science. He is member of the Advisory Boards of Spectrochimica Acta A, Theoretical Chemistry Accounts, Journal of Computational Chemistry, and Physical Chemistry Chemical Physics. He is President of the Italian Chemical Society (SCI) and President of the Chemistry Panel of the National Agency for Research Evaluation (ANVUR) for the period 2011-2013.
In 2013, he was elected corresponding member of the Accademia dei Lincei and appointed Director of the DREAMSLab Center of the Scuola Normale Superiore.