Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

Conspectus Complex chemical systems present challenges to electronic structure theory
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …

Zn dendrite formation is the main obstacle to commercializing aqueous zinc–ion batteries
(ZIBs). α‐cyclodextrin (α‐CD) is proposed as an environmentally friendly macromolecule …

We have computed the surface energies, work functions, and interlayer surface relaxations
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …

Atomistic modeling of chemically reactive systems has so far relied on either expensive ab
initio methods or bond-order force fields requiring arduous parametrization. Here, we …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Neural network (NN) potential energy surfaces (PESs) have been widely used in atomistic
simulations with ab initio accuracy. While constructing NN PESs, their training data points …

Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …

While the performance of density functional approximations (DFAs) for gas phase reaction
energetics has been extensively benchmarked, their reliability for activation barriers on …

Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …