A full understanding of the elementary processes taking place in dye-sensitised solar cells
requires an accurate description of the electronic structure of the dyes, the semiconductor …

Simulation and computer studies of the structural and physical properties of hydroxyapatite
(HAP) with different defects are presented in this review. HAP is a well-known material that is …

The three volumes of this handbook treat the fundamentals, technology and nanotechnology
of nitride semiconductors with an extraordinary clarity and depth. They present all the …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

We determine properties of the vacancy in graphite from first principles calculations. The
ground-state structure is associated with a formation energy of 7.4 eV and arises through a …

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

Only a few years ago, an account of degradation of silicon carbide high-voltage pin diodes
was presented at the European Conference on Silicon Carbide and Related Compounds …

The π-stacking interaction between various planar organic molecules is investigated within
the framework of ab initio calculations. The adsorption of these molecules on the sidewall of …

The response of pristine, nitrogen and boron doped carbon nanotube (CNT) sensors to NO
2, CO, C 2 H 4 and H 2 O at ppm concentrations was investigated at both room temperature …

A prominent hydrogen-related infrared absorption peak seen in many types of diamonds at
3107 cm− 1 has been the subject of investigation for many years. It is present in natural type …