Thesiss

In this thesis three studies of the geometric structure of the (110) surface of single crystal rutile TiO2 are presented. Firstly, quantitative low energy electron diffraction (LEED-IV) data acquired from TiO2(110)(1x1) are reanalysed to confirm the integrity of the previously r…

Quantum Chemical Topology (QCT) descriptors, calculated from ab initio wave functions, have been utilised to model pKa and mutagenicity for data sets of pharmaceutically relevant compounds. The pKa of a compound is a pivotal property in both life science and chemistry since the …

The continual downscaling of the thickness of the SiO 2 layer in the complementary metal oxide semiconductor (CMOS) transistors has been one of the main driving forces behind the growth of the semiconductor industry for past 20-30 years. The gate dielectric works as a capacitor …

The neutral, anionic, and cationic states of interstellar Criegee intermediate molecules (CH2OO, CH2OO-, CH2OO +) have been examined using ab initio electronic structure calculations at the B3LYP level with different basis sets using Density Functional Theory (DFT). The geometri…