- About
- Selected Publications
Senior Researcher, Institute for Biostructures and Bioimaging (IBB-CNR), Naples
Ph.D. in Chemistry, University of Naples “Federico II”, 1998
Degree in Chemistry, Faculty of Science of the University of Naples “Federico II”, with maximum grade (110/110 cum Laude), 1994
Contributions to Gaussian:
DFT Functionals, PCM Solvation Methods
Research Interests
- Development, validation and application of theoretical models and quantum mechanical computational methods for the study of large size molecules, both in gas and in condensed phase
- Excited state properties of organic molecules by means of quantum mechanical methods
- Structure and reactivity of biological and “material science” systems, with special reference to their photophysical and photochemical reactivity
- Computational spectroscopy
- R. Improta, V. Barone, “Interplay between “Neutral” and “Charge-Transfer” Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides”, Angewandte Chemie Int. Ed. 50 (2011) 12016-12019
- L. Biemann, S.A. Kovalenko, K. Kleinermanns, R. Mahrwald, M. Markert, R. Improta, “Excited State Proton Transfer Is Not Involved in the Ultrafast Deactivation of Guanine-Cytosine Pair in Solution”, Journal of American Chemical Society 133 (2011) 19664-19667
- F.J. Avila Ferrer, R. Improta, F. Santoro, V. Barone, “Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach”, Physical Chemistry Chemical Physics 1 (2011) 17007-17012
- F. Santoro, V. Barone, R. Improta, “The excited states decay of the A-T DNA: a PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)2 (1-methyl-thymine)2 stacked tetramer”, Journal of the American Chemical Society 131 (2009) 15232-15245
- V. Barone, R. Improta, N. Rega, “Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution”, Accounts of Chemical Research 41 (2008) 605-616
- R. Improta, V. Barone, F. Santoro, “Ab initio computation of absorption spectra of large molecules in solution. The case of Coumarin C153”, Angewandte Chemie Int. Ed. 3 (2007) 405
- R. Improta, V. Barone, “Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals”, Chemical Reviews 104 (2004) 1231
- E. Langella, N. Rega, R. Improta, O. Crescenzi, V. Barone, “Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model” Journal of Computational Chemistry, 23 (2002) 650.
- R. Improta, K. N. Kudin, G. E. Scuseria, V. Barone, “Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions” Journal of American Chemical Society, 124 (2002) 113.
- C. Benzi, R. Improta, G. Scalmani, V. Barone, “A quantum mechanical study of the conformational behavior of proline and hydroxyproline dipeptide analogues in vacuo and in aqueous solution” Journal of Computational Chemistry, 23 (2002) 341.
- R. Improta, G. Scalmani, V. Barone, “Quantum mechanical prediction of the magnetic titration curve of a nitroxide ‘spin probe’”Chemical Physics Letters 336 (2001) 349.
- R. Improta, V. Barone, “Structural and magnetic properties of model spin probes in aqueous solution: an application of recent developments in Density Functional Theory and in the Polarizable Continuum Model”, in Recent Advances in the Density Functional Theory Part III, Ed. Vincenzo Barone, Alessandro Bencini, PierCarlo Fantucci World Scientific Press (2001).
Last update: 10 August 2016
