Quantum mechanical calculation (Density Functional Theory and Time-Dependent-DFT), classical dynamics calculations (Molecular Dynamics), Conformational analysis, treatment of mechanical and electrical anharmonicity (large amplitude modes, Fermi and Darling Dennison resonances), vibronic analysis and in general calculations of the spectroscopic responses of the simulated systems.
Periodo di attività:
(gennaio 1, 2012 - )