Efficiently coupling QM and MD for the study of electrode-electrolyte interfaces

In this thesis, a proof of concept was established for the use of a novel coupled QM-MD approach to modelling metallic (copper) electrode-electrolyte interfaces. SCC-DFTB calculations of the instantaneous electronic structure of a copper electrode were coupled to a classical MD simulation of an electrode-electrolyte interface. The applied QM-MD...

Atmospheric Characterisation of Jupiter using Polarimetric Data

Jupiter is the most visited outer solar system planet, but the exact variation in atmospheric properties along its disk remains largely a mystery. This is where polarimetry fits into the picture. Its added value to spectrometry by additionally measuring the polarisation degree and direction of light makes it a suitable remote sensing tool for...