Institute of Solid State Physics
|
|
SS22 WS22 SS23 WS23 SS24 WS24 Guidelines for Master Students
Predicting the dynamics and spectroscopic signatures of controlled chemistry at functional metal-organic interfaces A fundamental understanding of molecular structure and chemical reactivity at complex interfaces is key to many technological applications ranging from molecular electronics to functionalized surfaces and light- and electron-enhanced heterogeneous catalysis. Predictive ab-initio electronic structure methods based on Density Functional Theory enable to gain such an understanding through an accurate computational description of interface structure, spectroscopy, and reactivity. On prototypical example systems such as the photo-induced isomerization of metal-adsorbed molecules, I will explain the computational techniques and methodological underpinnings that give rise to a robust computational characterization of interfaces and an accurate prediction of surface spectroscopy measurements. I will furthermore present our recent efforts to address the large intrinsic time and length scales of gas-surface dynamics with more efficient approximate methods based on Density Functional Theory, as well as our efforts to directly simulate electron- and light-driven chemical transformations at metal surfaces using coupled electron-nuclear dynamics simulation methods. |
