38 citations · 98 across the 3 of their papers we have counts for
3 papers
Semiclassical vibrational spectroscopy with Hessian databases
Riccardo Conte, Fabio Gabas, Giacomo Botti +2
We report on a new approach to ease the computational overhead of ab initio on-the-fly semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of…
Vibrational Investigation of Nucleobases by Means of Divide and Conquer Semiclassical Dynamics
Fabio Gabas, Giovanni Di Liberto, Michele Ceotto
In this work we report a computational study of the vibrational features of four different nucleobases employing the divide-and-conquer semiclassical initial value representation m…
An Effective Semiclassical Approach to IR Spectroscopy
Marco Micciarelli, Fabio Gabas, Riccardo Conte +1
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. C…