Abstract Several studies in Bioinformatics, Computational Biology and Systems Biology rely
on the definition of physico-chemical or mathematical models of biological systems at …

In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …

A new semiclassical “divide-and-conquer” method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular systems …

We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …

Mathematical modeling has become a valuable tool that strives to complement conventional
biomedical research modalities in order to predict experimental outcome, generate new …

We extensively describe our recently established “divide-and-conquer” semiclassical
method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and …

A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is
introduced. The subdivision criterion is based on Liouville's theorem, ie, the best …

We present an investigation of vibrational features in water clusters performed by means of
our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di …

We introduce an improved semiclassical dynamics approach to quantum vibrational
spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily …

We describe a new approach based on semiclassical molecular dynamics that allows
simulating infrared absorption or emission spectra of molecular systems with inclusion of …