Spectroscopy in Complex Environments from QM–MM Simulations

MORZAN, URIEL N.; ALONSO DE ARMIÑO, DIEGO J.; FOGLIA, NICOLÁS O.; RAMÍREZ, FRANCISCO; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.; ESTRIN, DARÍO A.

CHEMICAL REVIEWS.

AMER CHEMICAL SOC

Año: 2018

0009-2665

The applications of multiscale quantum-classical (QM-MM) approaches have shown anextraordinary expansion and diversication in the last couple of decades. A great proportionof these eorts have been devoted to interpret and reproduce spectroscopic experiments in avariety of complex environments such as solutions, interfaces or biological systems. Today,QM-MM based computational spectroscopy methods constitute accomplished tools with re-ned predictive power. The present review summarizes the advances that have been made onQM-MM approaches to UV-visible, Raman, IR, NMR, EPR and Mossbauer spectroscopies,providing in every case an introductory discussion of the corresponding methodological background.A representative amount of applications is presented to illustrate the historical evolutionand the state of the art of this eld, highlighting the advantages and limitations ofthe available methodologies.