75 citations · 314 across the 14 of their papers we have counts for
3 papers · 1 filter
Improved semiclassical dynamics through adiabatic switching trajectory sampling
Riccardo Conte, Lorenzo Parma, Chiara Aieta +2
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward n…
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…
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…