Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

This critical review highlights recent advances in using electronic structure methods to study
surface-enhanced Raman scattering. Examples showing how electronic structure methods …

Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

Building metal materials with well-defined components and the monomer-genetic property is
one of the foremost challenges in chemistry and materials science. In recent years, metal …

We have systematically studied the CO oxidation on various nanosized gold clusters with
sizes ranging from 0.3 to 0.8 nm on the basis of density functional theory (DFT) calculations …

Using the CO oxidation as a chemical probe, we perform a comprehensive ab initio study of
catalytic activities of subnanometer gold clusters. Particular attention is placed on 12 …

Recent advances in computational methods for searching for the most stable structures of
alloy nanoparticles are reviewed. A methodology based on extensive global optimization …

Relative stability of geometric magic-number gold nanoclusters with high point-group
symmetry (I h, D 5 h, O h) and size up to 3.5 nm, as well as structures obtained by global …

Unveiling the mystery of the contribution of nonsurface or noninterface sites in a catalyst to
its catalytic performance remains a great challenge because of the difficulty in capturing …