The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …

Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

Using the CO oxidation as a chemical probe, we perform a comprehensive ab initio study of
catalytic activities of subnanometer gold clusters. Particular attention is placed on 12 …

The bonding of propanethiol molecules on a Au (111) surface is investigated using period
DFT calculations within the framework of our model for chemical bond breaking that was …

The adsorption behavior of the amino acid glycine in mesoporous silica has been
investigated using a combination of quantum chemical calculations and NMR spectroscopy …

The geometry, energetic, and spectroscopic properties of molecular structures of silica-
supported vanadium oxide catalysts are studied using periodic density functional …

Segregation phenomena of group 10 (M= Ni, Pd, Pt) transition-metals substituted in Au (111)
surface and sub-surface layers are investigated by DFT periodic calculations in presence of …

The Cr/SiO2 system is investigated using periodic DFT. The model represents the
amorphous character of the silica surface and allows the investigation of the effect of …

Spin-polarized density functional theory based calculations within the GGA/PW91 exchange-
correlation functional have been carried out to investigate the interaction of atomic and …

Nanophase segregation of a bicomponent thiol self-assembled monolayer is predicted
using atomistic molecular dynamics simulations and experimentally confirmed. The …