Our aim is to advance, and apply the tools within, the field of theoretical chemistry. We are driven by the direct and interactive collaboration with experimental partners, where we contribute a fundamental microscopic understanding of nanomaterials and biochemical systems, and it is upon this understanding that rational design strategies can be formed. The present proposal concerns experimental activities in optical imaging of amyloid proteins (key collaborators are Peter Nilsson and Per Hammarström at Linköping University and Mikael Lindgren at NTNU), electron transport in metal-organic frameworks (key collaborator is Sascha Ott at Uppsala University), and electrocatalysis.
We will reveal microscopic details in complex molecular systems by means of theoretical simulations and algorithmic developments that leverage the forefront in high-performance computing. We develop the programs VeloxChem and Gator to meet the challenges of quantum chemistry software adaptation for execution on massively parallel exascale systems within the EuroHCP project.