F. Javier Aoiz

TL;DR: This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rate coefficients.

TL;DR: The quantum (QM) scattering theory has been difficult to apply to the family of insertion reactions and the approximate quasiclassical trajectory (QCT) method or statistical calculations were mostly applied, but the results reproduce well the crossed beam experiment.

TL;DR: A combined experimental and theoretical study on the dynamics of the N(2D) + H2 insertion reaction at a collision energy of 15.9 kJ mol(-1) to compare the accurate QM differential cross sections with those obtained by two approximate methods, namely, the widely used quasiclassical trajectory calculations and a rigorous statistical method based on the coupled-channel theory.

TL;DR: The illustrative results obtained for the benchmark H + D2 reaction show that under experimentally achievable conditions one can largely control reactive cross sections and product state distributions, while at the same time gaining valuable and at times surprising information on the reaction mechanism.

TL;DR: RPMD is able to capture the ZPE effect very accurately, a desirable feature of any method based on molecular dynamics, and Richardson and Althorpe's prediction that RPMD will overestimate thermal rates for asymmetric reactions and underestimate them for symmetric reactions in the deep tunneling regime is verified.