This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

The popularity of the Python programming language in chemistry is growing every year.
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …

This Feature Article presents an overview of the current status of ring polymer molecular
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …

A ring polymer molecular dynamics (RPMD) method is proposed for the calculation of the
dissociative chemisorption rate coefficient on surfaces. The RPMD rate theory is capable of …

The understanding of selectivity in reactions exhibiting nonstatistical dynamics is impeded
by the limitations of trajectory studies with regard to nuclear quantum effects, especially …

We introduce an approach for calculating perturbative corrections to the ring-polymer
instanton approximation to tunneling splittings (RPI+ PC) by computing higher-order terms in …

In this article, I review some of the best available quantum dynamical approaches for
studying bimolecular chemical reactions. Calculating the thermal rate constant is central in …

Ab initio instanton rate theory is a computational method for rigorously including tunnelling
effects into the calculations of chemical reaction rates based on a potential-energy surface …

The temperature dependence of the thermal rate constants and kinetic isotope effects (KIE)
of the CN+ C2H6 gas-phase hydrogen abstraction reaction was theoretically determined …

The inclusion of Quantum Mechanical (QM) effects such as zero point energy (ZPE) and
tunneling in simulations of chemical reactions, especially in the case of light atom transfer, is …