▪ Abstract This article reviews the concepts and methods of transition path sampling. These
methods allow computational studies of rare events without requiring prior knowledge of …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Solid-state Li-ion batteries with lithium anodes offer higher energy densities and are safer
than conventional liquid electrolyte-based Li-ion batteries. However, the growth of lithium …

Harnessing the full power of nascent quantum processors requires the efficient management
of a limited number of quantum bits with finite coherent lifetimes. Hybrid algorithms, such as …

Polariton chemistry has emerged as an appealing branch of synthetic chemistry that
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …

▪ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been
a daunting task owing to the time-scale limitations of the molecular dynamics method. We …

We use ab initio methods to calculate the properties of adatom defects on a graphite surface.
By applying a full spin-polarized description to the system we demonstrate that these defects …

Dendrite formation during electrodeposition while charging lithium metal batteries
compromises their safety. Although high-shear-modulus (G s) solid-ion conductors (SICs) …

Effective methane utilization for either clean power generation or value-added chemical
production has been a subject of growing attention worldwide for decades, yet challenges …

Recent two-dimensional (2D) electronic spectroscopic experiments revealed that electronic
energy transfer in photosynthetic light harvesting involves long-lived quantum coherence …