The chemistry of oxide surfaces plays a central role in many current technologies, and
promises to play an ever-increasing role in future technologies. In addition to their …

Activated processes in materials are important for many of the properties that make them
function. Batteries and catalysts are examples for which understanding how the component …

The adaptive kinetic Monte Carlo method uses minimum-mode following saddle point
searches and harmonic transition state theory to model rare-event, state-to-state dynamics in …

The mechanism of ethanol upgrading to higher products is still under debate, especially
regarding intermediate species and hydrogenation and dehydrogenation steps. In this work …

We present recent theoretical investigations on the dynamics of metal clusters in contact with
an environment, deposited or embedded. This concerns soft deposition as well as irradiation …

A comprehensive theoretical study of a Au15Cu15 cluster on MgO (100) supports and its
catalytic activity for CO oxidation has been performed based on the density functional theory …

Density functional simulations have been performed for Au7Cu23 and Au23Cu7 clusters on
MgO (100) supports to probe their catalytic activity for CO oxidation. The adsorption of …

The diffusion of isolated adatoms and small clusters is reviewed for transition and noble
metals adsorbed on the (001) surface of magnesium oxide. While isolated adatoms diffuse …

Nanoscale structural defects such as grain boundaries, atomic dislocations, and surface
roughness inhibit the stoichiometrically homogeneous growth of Nb 3 Sn on Nb. This is a …

CO adsorption on the MnO (100) surface was studied using temperature programmed
desorption (TPD) and density functional theory (DFT). TPD results show that CO is weakly …