Molecular Dynamics (MD) is a theoretical simulation method for studying classical statistical mechanics of well-defined systems through numerical solutions of Newton’s equations of motion.

In our laboratory, we use it to perform interpretation of Raman and EXAFS spectra. In the EXAFS spectra case, the use of MD allows us to overcome problems related to accurate accounting for disorder effects, in particular, beyond the first coordination shell - in the region, where the multiple-scattering (MS) effects, depending on many-atom distributions, contribute.