Model systems are very important to identify the working principles of real catalysts, and to
develop concepts that can be used in the design of new catalytic materials. In this review we …

Electron transfer (ET) is a fundamental process in physics, chemistry, and biology. 1 Charge
transfer determines phenomena like oxidation and reduction, bond activation and bond …

We describe the work of the European project QUASI (Quantum Simulation in Industry,
project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a …

Understanding the interaction of small metal clusters and isolated atoms with oxide surfaces
is crucial in order to rationalize the properties of heterogeneous catalysts composed of sub …

Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …

The paramagnetic defects present in pristine zirconium dioxide (ZrO2) and those formed
upon reductive treatments (either annealing or UV irradiation in H2) are described and …

The electronic structure and morphology of ultrathin MgO films epitaxially grown on Ag (001)
were investigated using low-temperature scanning tunneling spectroscopy and scanning …

We present the results of calculations of the energy levels of defects at the (001) surface of
MgO relative to the top of the valence band and values of defect ionisation potentials and …

The preparation of thin oxide films on metal supports is a versatile approach to explore the
properties of oxide materials that are otherwise inaccessible to most surface science …

The addition of pulsed lasers to atom probe tomography (APT) extends its high spatial and
mass resolution capability to nonconducting materials, such as oxides. For a prototypical …