Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

The physics of the glass transition and amorphous materials continues to attract the attention
of a wide research community after decades of effort. Supercooled liquids and glasses have …

A method is presented for generating a good initial guess of a transition path between given
initial and final states of a system without evaluation of the energy. An objective function …

▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …

Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …

The problem of finding minimum energy paths and, in particular, saddle points on high
dimensional potential energy surfaces is discussed. Several different methods are reviewed …

We demonstrate that the ring-polymer molecular dynamics (RPMD) method is equivalent to
an automated and approximate implementation of the “Im F” version of semiclassical …

Minimum energy paths for transitions such as atomic and/or spin rearrangements in
thermalized systems are the transition paths of largest statistical weight. Such paths are …

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 …

In a recent paper, we have developed an efficient implementation of the ring polymer
molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in …