Seminars

Advances in scanning probe microscopy (SPM), such as scanning tunneling microscopy and atomic force microscopy, have made it possible to elucidate chemical processes on solid surfaces, including molecular adsorption and reactions, at atomic or even at subatomic scale. Nevertheless, to understand the microscopic details of the chemical processes on surfaces, precision modeling and analysis via atomistic simulations based on electronic structure theory are indispensable. [more]

The adsorption of molecules onto surfaces from the bulk liquid phase is a critical feature of industrial and biological fouling, the compatibility of materials for medical implants, and a host of environmental processes on mineral surfaces. Surfaces have a propensity to pre-concentrate adsorbates due to their specific interactions, thereby resulting in reactivity that may be substantially different from what the same molecules encounter in the bulk liquid phase. [more]

The interaction between electrons and chiral molecules can be electron spin- and enantio-selective; this effect is referred to as chirality-induced spin selectivity (CISS). CISS manifests itself in a magnetoresistance across molecular junctions as well as in the spin polarization of photo-electrons emitted from surfaces functionalized with layers of chiral molecules [1,2,3]. [more]

[more]

[more]

Most efficient chemical processes used in industry rely on heterogeneous catalysis. While the search for more sustainable processes and the changes in environmental policies impose the continuous development of more efficient catalysts, we have currently little understanding of the structure of the actives in these processes. Hence, due to their inherent complexity, heterogeneous catalysts have been mostly developed empirically. [more]

[more]