We outline recent developments in quantum mechanical atomistic modelling of complex
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …

Clusters as mesoscopic particles represent an intermediate state of matter between single
atoms and solid material. The tendency to miniaturise technical objects requires knowledge …

We describe a novel method for the structural optimization of molecular systems. Similar to
genetic algorithms (GA), our approach involves an evolving population in which new …

Ab initio all-electron molecular-orbital calculations have been carried out to study the
structure and relative stability of small silicon clusters (Si n, n= 7–11). A number of low …

In this work we aim to show that the overall surface potential is a key factor to understand
and predict anti-fouling characteristics of a polymer membrane. Therefore, polyvinylidene …

We have performed a systematic ground state geometry search for the singly charged Si n
cations in the medium-size range (n⩽ 20) using density functional theory in the local density …

Mobility measurements have been established over the last decade as a versatile and
powerful tool for the structural characterization of gas-phase ions. This approach has been …

Ab initio all-electron molecular-orbital calculations are carried out to study the structures and
relative stability of low-energy silicon clusters (Si n, n= 12–20). Selected geometric isomers …

The geometric, energetic, and bonding properties of CuSi n (n= 4, 6, 8, 10, and 12) clusters
in neutral and charged states are studied systematically using a hybrid density functional …

The Zr Si n (n= 1–16) clusters with different spin configurations have been systematically
investigated by using the density-functional approach. The total energies, equilibrium …