Switching, self-assembly, and catalysis: Ab-Initio prediction of controlled surface chemistry
A fundamental understanding of molecular structure and chemical reactivity at complex interfaces is key to many technological applications ranging from modern optoelectronic devices to functionalized surfaces and light- and electron-enhancement in heterogeneous catalysis.
Predictive ab-initio electronic structure methods such as Density Functional Theory (DFT) can aid such understanding through an accurate prediction of interface structure, spectroscopy, and reactivity. In this talk, I will explain the methodological and computational challenges that need to be overcome to enable an accurate computational characterization of hybrid organic-metallic interfaces within DFT.
At hand of prototypical example systems such as metal-adsorbed single molecule switching  and porphyrine thin-films,  I will specifically address the roles of long-range van-der-Waals interactions  and molecule-surface charge-transfer.  I will furthermore report on our recent efforts to map the accuracy of DFT onto more efficient and approximate approaches to address surface chemistry at currently inaccessible length and time scales .
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