About the topic
A fundamental understanding of molecular structure and chemical reactivity at complex interfaces is key to many technological applications ranging from single molecule electronics to functionalized surfaces and lightand electron-enhanced heterogeneous catalysis. Predictive ab-initio electronic structure methods enable to gain such understanding through accurate description of interface structure, spectroscopy, and reactivity. On prototypical example systems such as photo-induced isomerization of metal-adsorbed molecules, I will explain the computational techniques and methodological underpinnings that enable computational interface characterization and description of surface spectroscopy measurements and our recent efforts to translate this description to larger length and time scales. I will furthermore present recently developed coupled electronnuclear dynamics simulation methods that enable a direct simulation of electron- and light-driven chemical transformations at surfaces.
About the speaker
Reini Maurer is an Assistant Professor at the Department of Chemistry at the University of Warwick, UK. He is working in the field of Theoretical and Computational Chemistry with a focus on molecules interacting with surfaces, photochemistry at surfaces, theoretical spectroscopy and atomistic materials discovery.