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 …

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) …

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

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

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 present a simple interpolation formula for the rate of an electron transfer reaction as a
function of the electronic coupling strength. The formula only requires the calculation of …

Coriolis coupling plays a crucial role in reactive scattering, but dynamics calculations
including the complete Coriolis coupling significantly increase the difficulty of numerical …