The role of first principles simulations in studying (bio)catalytic processes
Pietro Vidossich, Marco De Vivo
Abstract
First principles molecular dynamics is a simulation technique that couples the sampling power of molecular dynamics simulations with the accuracy of quantum chemical calculations. It can thus be used to investigate the dynamics of complex chemical systems at the atomic scale, accounting for the system's electronic structure during time evolution. First principles molecular dynamics is thus a leading computational technique for studying chemical reactivity and catalysis. It is particularly suited to treating realistic models, with explicit inclusion of the catalyst's environment. After briefly reviewing the methodological developments, we discuss recent studies that exemplify the mechanistic insights and overall information gained from applying this computational approach to challenging catalytic systems.