Giovanni Scalmani
Email: giovanni@gaussian.com
Contributions to Gaussian: Polarizable Continuum Model (PCM) of solvation; implementation of DFT functionals and functional derivatives; TD-DFT gradients; OpenMP parallelization. Research Interests
Selected PublicationsScalmani, G., Frisch, M.J. "Continuous surface charge polarizable continuum models of solvation. I. General formalism", Journal of Chemical Physics, 132 (2010) 114110 Caricato, M., Mennucci, B., Scalmani, G., Trucks, G.W., Frisch, M.J. "Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach", Journal of Chemical Physics, 132 (2010) 084102 Le Bahers, T., Pauporte, T., Scalmani, G., Adamo, C., Ciofini, I. "A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells", Physical Chemistry Chemical Physics, 11 (2009) 11276-11284. Henderson, T.M., Izmaylov, A.F., Scalmani, G., Scuseria, G.E. "Can short-range hybrids describe long-range-dependent properties?", Journal of Chemical Physics, 131 (2009) 044108 Improta, R., Scalmani, G., Frisch, M.J., Barone, V. "Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach", Journal of Chemical Physics, 127 (2007) 074504 Jacquemin, D., Perpete, E.A., Scalmani, G., Frisch, M.J., Assfeld, X., Ciofini, I., Adamo, C. "Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins", Journal of Chemical Physics, 125 (2006) 164324 (DOI:10.1063/1.2361290) Improta, R., Barone, V., Scalmani, G., Frisch, M.J. "A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution", Journal of Chemical Physics, 125 (2006) 054103 Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G. "Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory", Journal of Chemical Physics, 124 (2006) 124520 Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V. "Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model", Journal of Chemical Physics, 124 (2006) 094107 Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R. "Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives", JACS, 128 (2006) 607-619 Scalmani, G., Barone, V., Kudin, K.N., Pomelli, C.S., Scuseria, G.E., Frisch, M.J. "Achieving linear-scaling computational cost for the polarizable continuum model of solvation", Theoretical Chemistry Accounts, 111 (2004) 90-100 Cossi, M., Rega, N., Scalmani, G., 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 polarizable 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 ccNUMA 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 calculations. 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
Last update: 21 May 2010 |
