44 citations · 128 across the 5 of their papers we have counts for
5 papers
Representing Molecular Ground and Excited Vibrational Eigenstates with Nuclear Densities obtained from Semiclassical Initial Value Representation Molecular Dynamics
Chiara Aieta, Gianluca Bertaina, Marco Micciarelli +1
We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we hav…
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…
Anharmonic Vibrational Eigenfunctions and Infrared Spectra from Semiclassical Molecular Dynamics
Marco Micciarelli, Riccardo Conte, Jaime Suarez +1
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmon…
Sampling molecular conformers in solution with quantum mechanical accuracy at a nearly molecular mechanics cost
Marta Rosa, Marco Micciarelli, Alessandro Laio +1
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the comput…
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
Iurii Timrov, Marco Micciarelli, Marta Rosa +2
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screenin…