- About
- Selected Publications
Principal 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) of solvation (analytic derivatives, excited states, chiroptical properties, ONIOM-PCM); implementation of DFT functionals and functional derivatives; TD-DFT gradients; parallelization and general performance improvements.
Research Interests
- Density Functional Theory (DFT), Time Dependent DFT (TD-DFT) and the two-component Generalized Kohn-Sham (GKS) methods
- Development and application of DFT to the study of relativistic effects and noncollinear magnetism in molecules and solids
- Development of the Polarizable Continuum Model (PCM) of solvation
- Extension of the PCM model of solvation to semiempirical methods (PM6), DFTB, correlated methods (CC and DB), and chiroptical spectroscopic methods (VCD, ROA, etc.)
- High performance computing on heterogeneous architectures
- T. Giovannini, M. Olszówka, F. Egidi, J. R. Cheeseman, G Scalmani, C. Cappelli, “Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems., J. Chem. Theory Comput. 13 (2017) 4421-4435.
- Janesko B. G., Scalmani G., Frisch M. J., “Quantifying solvated electrons’ delocalization”, Phys. Chem. Chem. Phys. 17 (2014) 18305-18317
- Lipparini F., Scalmani G., Lagardère L., Stamm B., Cancès E., Maday Y., Piquemal J-P., Frisch M. J., Mennucci B., “Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy”, J. Chem. Phys. 141 (2014) 184108
- Janesko B. G., Scalmani G., Frisch M. J., “Practical auxiliary basis implementation of Rung 3.5 functionals”, J. Chem. Phys. 141 (2014) 034103
- Janesko B. G., Scalmani G., Frisch M. J., “How far do electrons delocalize?”, J. Chem. Phys. 141 (2014) 144104
- Lipparini F., Lagardère L., Scalmani G., Stamm B., Cancès E., Maday Y., Piquemal J-P., Frisch M. J., Mennucci B., “Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach”, J. Phys.Chem. Lett. 5 (2014) 953-958.
- Bulik, I. W., Scalmani, G., Frisch, M. J., Scuseria, G. E., “Noncollinear Density Functional Theory Having Proper Invariance and Local Torque Properties”, Phys. Rev. B. 87 (2013) 035117.
- Austin, A., Petersson, G., Frisch, M., Dobek, F. J., Scalmani, G., Throssell, K., “A Density Functional with Spherical Atom Dispersion Terms”, J. Chem. Theory and Comput.8 (2012) 4989.
- Scalmani, G., Frisch, M.J., “A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation”, J. Chem. Theory Comput. 8 (2012) 2193-2196.
- Polavarapu P. L., Donahue E. A., Shanmugam G., Scalmani G., Hawkins E. K., Rizzo C., Ibnusaud I., Thomas G., Habel D., Sebastian D., “A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: dimethylesters of hibiscus and garcinia acids”, J. Phys. Chem. A, 115 (2011) 5665-5673.
- Marenich A. V., Cramer C. J., Truhlar D. G., Guido C. A., Mennucci B., Scalmanid G., Frischd M. J., “Practical computation of electronic excitation in solution: vertical excitation model”, Chem. Sci. 2 (2011) 2143-2161
- Lipparini, F., Scalmani, G., Mennucci, B., Frisch, M.J., “Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations”, J. Chem. Theory Comput. 7 (2011) 610-617.
- Scalmani, G., Frisch, M.J., “Comment on ‘A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/gaussian approach’ [J. Chem. Phys. 133, 244111 (2010)]”, J. Chem. Phys. 134 (2011) 117101.
- Polavarapu, P.L., Scalmani, G., Hawkins, E.K., Rizzo, C., Jeirath, N., Ibnusaud, I., Habel, D., Nair, D.S., Haleema, S., “Importance of solvation in understanding the chiroptical spectra of natural products in solution phase: garcinia acid dimethyl ester”, J. Nat. Prod. 74 (2011)321.
- Trani, F., Scalmani, G., Zheng, G.S., Carnimeo, I., Frisch, M.J., Barone, V., “Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States”, J. Chem. Theory Comput. 7 (2011) 3304-3313.
- Caricato, M., Scalmani, G., Trucks, G.W., Frisch, M.J., “Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation”, J. Phys.Chem. Lett. 1 (2010) 2369-2373.
- Lipparini, F., Scalmani, G., Mennucci, B., Cances, E., Caricato, M., Frisch, M.J., “A variational formulation of the polarizable continuum model”, J. Chem. Phys. 133 (2010) 014106.
- Biczysko, M., Panek, P., Scalmani, G., Bloino, J., Barone, V., “Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies”, J. Chem. Theory Comput. 6 (2010) 2115-2125.
- Cappelli, C., Monti, S., Scalmani, G., Barone, V., “On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation”, J. Chem. Theory Comput. 6 (2010) 1660-1669.
- Scalmani, G., Frisch, M.J. “Continuous surface charge polarizable continuum models of solvation. I. General formalism”, J. Chem. Phys. 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”, J. Chem. Phys. 132 (2010) 084102.
- Henderson, T.M., Izmaylov, A.F., Scalmani, G., Scuseria, G.E. “Can short-range hybrids describe long-range-dependent properties?”, J. Chem. Phys. 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”, J. Chem. Phys. 127 (2007) 074504.
- 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”, J. Chem. Phys. 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”, J. Chem. Phys. 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”, J. Chem. Phys. 124 (2006) 094107.
- 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”, Theor. Chem. Acc. 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”, J. Comp. Chem. 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”, J. Chem. Phys. 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.
Last update: 11 May 2018
