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 …

Wurtzite-type zinc oxide (ZnO) and zinc sulfide (ZnS) have electronic band gaps that are too
large for light-harvesting applications. Using screened hybrid density-functional methods …

In this work, we build a benchmark data set of geometrical parameters, vibrational normal
modes, and low-lying excitation energies for MX quantum dots, with M= Cd, Zn, and X= S …

In this communication, we use density functional theory (DFT) to study the structural
(geometry) and electronic properties (vertical detachment energy and electron affinity) of …

We report on an extensive survey of (ZnO) N nanostructures ranging from bottom-up
generated nanoclusters to top-down nanoparticles cuts from bulk polymorphs. The obtained …

We have developed and implemented a new global optimization technique based on a
Lamarckian genetic algorithm with the focus on structure diversity. The key process in the …

Small semiconductor nanoclusters are important for understanding the initial formation and
growth of quantum dots and also for application, for example in the tunability provided by …

We present a systematic investigation of the structural, electronic and optical properties of
wurtzite-like ZnX (X= O, S, Se, Te) nanostructures at the DFT/TDDFT level of theory. To …

We report on an extensive study of ZnO materials with cagelike motifs in clusters and bulk
phases through structural searches using the minima hopping method. A novel putative …

We have developed an efficient scheme for the generation of accurate repulsive potentials
for self-consistent charge density-functional-based tight-binding calculations, which involves …