Group 2012
The research in our group concerns the development of new, tailor-made quantum chemical methods for complex chemical systems, and their application for understanding structure, reactivity, and spectroscopy of molecules and molecular aggregates.
One of the cornerstones of our work is subsystem density-functional theory (subsystem DFT), which we employ and further develop to understand how interactions between molecules change their properties. Subsystem DFT describes the electronic structure of large chemical systems based on the electron density of the constituting subsystems. It is thus very efficient and ideally suited to study non-additivity effects in chemistry. The state-of-the-art in this field has been summarized recently in a "Trendbericht" (Nachr. Chem. 2013, 61, 320) and made it to the cover of the "Nachrichten"! Our recent paper on charge-transfer couplings from subsystem DFT is one of the top-downloaded articles in the Journal of Chemical Physics 02/2013.
A major ongoing research project of the group is devoted to first-principles investigations of photosynthetic systems, based on a subsystem time-dependent density functional theory developed earlier in our group. This research is funded through an 800.000 EUR VIDI grant of the Netherlands Organization for Scientific Research (NWO). See our research page for more details.
Together with several other Theory groups in Münster, we are setting up a Center for Multiscale Theory and Computation (CMTC). The CMTC will form a common platform for theory and simulation in molecular and condensed-phase research as well as material and life sciences. It will organize joint seminars, workshops, and conferences, and foster collaborations between experimental and theoretical groups. You will soon find more information here.
Our group is participating in a joined European effort to further develop theoretical spectroscopy tools for general molecular systems, covering all types of spectroscopies. These efforts are coordinated within the COST action CODECS.
