Structure prediction of stable and metastable polymorphs of chemical systems in low
dimensions has become an important field, since materials that are patterned on the nano …

Tailoring the functional properties of advanced organic/inorganic heterogeneous devices to
their intended technological applications requires knowledge and control of the microscopic …

Heterogeneous catalysts constitute a crucial component of many industrial processes, and
to gain an understanding of the atomic-scale features of such catalysts, ab initio density …

The ability to navigate vast energy landscapes of molecules, clusters, and solids is a
necessity for discovering novel compounds in computational chemistry and materials …

Understanding material surfaces and interfaces is vital in applications such as catalysis or
electronics. By combining energies from electronic structure with statistical mechanics, ab …

The adsorption of molecular acceptors is a viable method for tuning the work function of
metal electrodes. This, in turn, enables adjusting charge injection barriers between the …

We present a systematic study of two widely used material structure prediction methods, the
Genetic Algorithm and Basin Hop** approaches to global optimization, in a search for the …

In this publication we introduce SAMPLE, a structure search approach for commensurate
organic monolayers on inorganic substrates. Such monolayers often show rich …

The adsorption of organic electron acceptors on metal surfaces is a powerful way to change
the effective work function of the substrate through the formation of charge-transfer-induced …

The oxidation of copper and its surface oxides are gaining increasing attention due to the
enhanced CO2 reduction reaction (CO2RR) activity exhibited by partially oxidized copper …