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 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 …

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 …

Molecular dynamics simulations are essential for a better understanding of dissociative
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …

We report a machine learning approach to train and predict bimolecular thermal rate
constants over a large temperature range. The approach uses Gaussian process (GP) …

Elementary gas–surface processes are essential steps in heterogeneous catalysis. A
predictive understanding of catalytic mechanisms remains challenging due largely to …

We shall use this introduction to the Faraday Discussion on quantum effects in complex
systems to review the recent progress that has been made in using imaginary time path …

The kinetic isotope effect (KIE) of the seven-atom reactions OH+ CH 4→ CH 3+ H 2 O and
OH+ CD 4→ CD 3+ HDO over the temperature range 200–1000 K is investigated using ring …

Quantum mechanical calculations are important tools for predicting the rates of elementary
reactions, particularly for those involving hydrogen and at low temperatures where quantum …

The process of protonated formic acid dissociating from the transition state was studied
using ring-polymer molecular dynamics (RPMD), classical MD, and quasi-classical trajectory …