Vibrational spectroscopy by means of first‐principles molecular dynamics simulations

Vibrational spectroscopy is one of the most important experimental techniques for characterization molecules and materials. Spectroscopic signatures retrieved in experiments are not always easy to explain terms structure dynamics studied samples. Computational studies a crucial tool helping understand predict results. Molecular simulations have emerged as an attractive method simulation vibrational spectra because they explicitly treat motion present compound under study, particular large condensed systems, subject complex intramolecular intermolecular interactions. In this context, first-principles molecular (FPMD) has been proven provide accurate realistic description many compounds. This review article summarizes field by means FPDM highlights recent advances made such Infrared, circular dichroism, Raman, Raman optical activity, sum frequency generation, nonlinear spectroscopies. categorized under: Electronic Structure Theory > Ab Initio Methods Theoretical Physical Chemistry Spectroscopy Statistical Mechanics Density Functional