Within this Perspective, we critically reflect on the role of first-principles molecular dynamics
(MD) simulations in unraveling the catalytic function within zeolites under operating …

Rare events are ubiquitous in many different fields, yet they are notoriously difficult to
simulate because few, if any, events are observed in a conventional simulation run. Over the …

The objective of molecular dynamics computations is to infer macroscopic properties of
matter from atomistic models via averages with respect to probability measures dictated by …

We present three algorithms for calculating rate constants and sampling transition paths for
rare events in simulations with stochastic dynamics. The methods do not require a priori …

Computer simulations play an important role in the study of transformation processes of
condensed matter, including phase transitions, chemical reactions, and conformational …

Accurate and efficient predictions of hydrocarbon diffusivities in zeolitic imidazolate
frameworks (ZIFs) are challenging, due to the small pore size of materials such as ZIF-8 and …

Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …

Reaction coordinates are integral to several classic rate theories that can (a) predict kinetic
trends across conditions and homologous reactions,(b) extract activation parameters with a …

The long-timescale dynamics of macromolecular systems can be oftentimes viewed as a
reaction connecting metastable states of the system. In the past decade, various approaches …

Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of
complex molecular events. However, these simulations can rarely sample the required time …