People
Last update: 21 October 2005

Giovanni Scalmani

Email: giovanni@gaussian.com

Research Scientist, Gaussian Inc.
Ph.D., University of Milan (Italy)
EU-TMR post-doctoral fellow, Université de Mons Hainaut (Belgium)
Researcher, University of Naples "Federico II" (Italy)

Contributions to Gaussian: Polarizable Continuum Model (PCM) solvation methods; DFT functionals and functional derivatives implementation; TD-DFT gradients; OpenMP parallelization

• Continuum solvation models
• DFT and TD-DFT methods
• Computational modeling of complex systems in solution
• Parallel computing

Cossi, M., Scalmani, G., Rega, N., Barone, V. "Energies, structures and electronic properties of molecules in solution with the C-PCM solvation model" Journal of Computational Chemistry, 24 (2003) 669-681.

Cossi, M., Scalmani, G., Rega, N., Barone, V. "New developments in the Polarisable Continuum Model for quantum mechanical and classical calculations on molecules in solution" Journal of Chemical Physics, 117 (2002) 43-54.

Sosa, C. P., Scalmani, G., Gomperts, R., Frisch, M. J. "Ab-initio quantum chemistry on a cc-NUMA architecture using OpenMP", Parallel Computing, 26 (2000) 843-856.

Leulliot, N., Ghomi, M., Scalmani, G., Berthier, G. "Ground State Properties of the Nucleic Acid Constituents Studied by Density Functional Calculation. I. Conformational Features of Ribose, Dimethyl Phosphate, Uridine, Cytidine, 5’-Methyl Phosphate-Uridine, and 3’-Methyl Phosphate-Uridine" Journal of Physical Chemistry A, 103 (1999) 8716-8724.