Roberto Improta

Email: robimp@unina.it

Research Assistant, Institute for Biostructures and Bioimaging, Naples

Ph.D. in Chemistry at the University of Naples "Federico II", 1998
Degree in Chemistry at the 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 computational methods for the study of large size molecules, both in gas and in condensed phase.
  • Structure and reactivity of biological systems.Intrinsinc and environmental effects in determining the conformational properties of biopolymers.
  • Intrinsinc and environmental effects in determining the conformational properties of biopolymers
  • Magnetic properties of Organic Radicals.

Selected Publications

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.

R. Improta, C. Benzi, V. Barone, "Understanding the role of stereoelectronic effects in determining collagen stability. I. A quantum mechanical study of proline, hydroxyproline and fluoroproline dipeptide analogues in aqueous solution" Journal of American Chemical Society, 123 (2001) 12568.

R. Improta, N. Rega, C. Aleman, V. Barone "Conformational behavior of macromolecules in solution by the polarizable continuum model in quantum mechanical and molecular mechanical frames. Homopolypeptides of a-aminoisobutyric acid as test cases". Macromolecules, 34 (2001) 7550.

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.

A. Ferretti, R. Improta, A. Lami, G. Villani, "Absorption and electronabsorption spectra of [(NH3)5Ru-(pyrazine)]m+ (m=2,3) by vibronic model hamiltonian" Physical Chemistry Chemical Physics (PCCP) 3 (2001) 2576.

R. Improta, V. Barone, K.N. Kudin, G. E. Scuseria, "Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of poly-Glycine, poly-Alanine and poly-aamino-isobutyric acid" Journal of American Chemical Society 123 (2001) 3311.

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, K.N. Kudin, G. E. Scuseria ,"The conformational behavior of Polyglycine as predicted by a Density Functional Model with Periodic Boundary Conditions", Journal of Chemical Physics, 114 (2001) 2541.

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", Recent Advances in the Density Functional Theory Part III. Edited by Vincenzo Barone, Alessandro Bencini, PierCarlo Fantucci World Scientific Press (2001).

E. Langella, R. Improta, V. Barone, "Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model." Journal of American Chemical Society, 124 (2002) 11531.

R. Improta, F. Mele, O. Crescenzi, C. Benzi V. Barone, "Understanding the role of stereoelectronic effects in determining collagen stability. II. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides", Journal of American Chemical Society, 124 (2002) 7857.

 

 

Last update: 13 January 2010