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...

Bringing real-world problems into the classroom

Real world problems are a challenge and a motivator for students to learn understanding and using the concepts of systems and actors. But using real world problems in the classroom is not without challenges and dilemmas. In the paper we explicitly address the issue of the need for quite intense support for the students when tackling real life...