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 …

By combining selected former results with very recent ones, we will try to bring across the
following message: because of the thermodynamical instability of metalloid clusters as …

The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure
prediction, is outlined. We present our new periodic displacement (ripple) operator which is …

In this paper we report the detection and identification of the keto-hydroperoxide
(hydroperoxymethyl formate, HPMF, HOOCH2OCHO) and other partially oxidized …

The lowest-energy structure of thiolate-group-protected Au38 (SR) 24 is with ab initio
computations. A unique bi-isocahedral Au23 core is predicted for the Au38 (SR) 24 cluster …

The bonding and electronic properties of In n−, In n Si−, and In n Ge−(n= 3–16) clusters
have been computationally investigated. An intensive global search for the ground‐state …

Metal nanoparticles have been widely used as functional materials in physics, chemistry,
and biology. Understanding their unique thermodynamic properties is essential both for …

Here we report multilayer hollow spheres consisting of alternating ultrathin Ti0. 91O2
nanosheets and CdS nanoparticles via exquisite layer-by-layer self-assembly to achieve an …

We describe the implementation of XtalComp, an efficient, reliable, and open-source library
that tests if two crystal descriptions describe the same underlying structure. The algorithm …

For understanding the dynamical and thermodynamical properties of metal nanoparticles,
one has to go beyond static and structural predictions of a nanoparticle. Accurate description …