This document describes the HPC-Europa3 visit of Dr. Mats Simmermacher, Technical University of Denmark, to Dr. Adam Kirrander, University of Edinburgh, and their subsequent ongoing collaboration. This extremely successful visit led to several publications in some of the most prestigious journals in the field, and helped Dr. Simmermacher to secure a one-year lectureship in the department which hosted his HPC-Europa3 visit. The strength of the collaboration has also led to Dr. Simmermacher submitting another successful HPC-Europa3 application to return to Edinburgh to work with Dr. Kirrander.