A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations

摘要

First-principles molecular dynamics simulations have recently been found an effective tool to study a large variety of chemical problems. Finite temperature simulations reveal unique information, including explicit dynamical effects and the evaluation of proper free energy differences. Moreover, dynamics simulations reveal information on the flexibility of molecular systems, and elucidate, often otherwise inaccessible, mechanistic details of chemical reactions. In addition this methodology allows the study of larger, periodic, systems, revealing computationally unique information which may be directly compared to experiments on realistic chemical systems. A variety of examples will be given, although most focus on the important field of catalysis.