Nonequilibrium approaches computational uses

Computational spectroscopy can take great advantage from weU-cahhrated molecular dynamics techniques, which can provide a direct and controlled interpretation of results and a deep understanding of the structure/spectroscopic relationship. Such theoretical approaches can be very helpful in several spectroscopic techniques ranging from magnetic, optical, to X-ray diffraction/absorption techniques for both equilibrium (steady-state) and nonequilibrium (time-resolved) experiments. Results obtained for challenging prototype applications encourage us to improve and further develop connections to more sophisticated full-quantum mechanical approaches. 

---