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Giovanni Scalmani
Email: giovanni@gaussian.com
Contributions to Gaussian: Polarizable Continuum Model (PCM) solvation methods; DFT functionals and functional derivatives implementation; TD-DFT gradients; OpenMP parallelization
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. |