Theoretical spectroscopy is mandatory for a precise understanding and assignment of
experimental spectra recorded at finite temperature. We review here room temperature DFT …

We review several methods for the calculation of vibrational spectra from ab initio molecular
dynamics (AIMD) simulations and we present a new implementation in the trajectory …

Organo-halide lead perovskites are revolutionizing the photovoltaic scenario, with
efficiencies exceeding 15%. The orientational dynamics disorder of the methylammonium …

Understanding polarization effects in condensed phases, like liquids and solutions, requires
computational methods that can accurately predict dipole moments and energy of polarized …

In this review, we have demonstrated several applications of newly-developed in
situ/operando liquid flow cells for the transmission XAS (X-ray absorption spectroscopy) …

We discuss the applicability of finite temperature Car–Parrinello molecular dynamics
simulations for the calculation of infrared spectra of complex molecular systems, either in the …

The potential energy surfaces of methanol clusters,(CH3OH) n, n= 2− 12, have been studied
using density functional theory at the B3LYP/6-31G (d) and higher levels of theory. Cyclic …

We report the first computational study of a fully atomistic model of the ruthenium-catalyzed
transfer hydrogenation of formaldehyde and the reverse reaction in an explicit methanol …

We describe the calculation of Raman spectra for periodic systems via ab initio molecular
dynamics (AIMD) utilizing the Gaussian and plane wave method in the program package …

A general method for obtaining effective normal modes of a molecular system from
molecular dynamics simulations is presented. The method is based on a localization …