Imaginary-time path-integral or 'ring-polymer'methods have been used to simulate quantum
(Boltzmann) statistical properties since the 1980s. This article reviews the more recent …

Instanton theory provides a simple description of a quantum tunnelling process in terms of
an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics …

Two of the most successful methods that are presently available for simulating the quantum
dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring …

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 …

We show that a single change in the derivation of the linearized semiclassical-initial value
representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics …

Multi-electron, multi-proton transfer is important in a wide spectrum of processes spanning
biological, chemical and physical systems. These reactions have attracted significant …

Electrochemical interfaces present a serious challenge for atomistic modelling.
Electrochemical thermodynamics are naturally addressed within the grand canonical …

Quantum effects play a crucial role in chemical reactions involving light atoms at low
temperatures, especially when a light particle is exchanged between two heavier partners …

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Instanton-based rate theory is a powerful tool that is used to explore tunneling in many-
dimensional systems. Yet, it diverges at the so-called “crossover temperature.” Using the …