Quantum chemistry group at TU Berlin (Kaupp group)
We are involved in research on a wide range of topics in both development of new quantum-chemical methods and applications of state-of-the-art methods to many fields of chemistry.
New methodologies are developed in various areas, in particular on novel (local hybrid) density functionals, finding best protocols for the treatment of mixed-valent systems, electron transfer and molecular electronics, advanced treatments of solvation effects, and advanced computations of magnetic resonance parameters.
Among the various areas of application, we want to emphasize a few that involve us in collaborative research programs and in many other collaborations with experimentalist groups, in Berlin and worldwide. Since 2019 we collaborate with many researchers within the Berlin SFB1349 on “Fluoro-specific interactions”. Among other things, in SFB1349 we study charge-assisted strong hydrogen bonds of fluoridic anions and organic solvents. In a long-standing collaboration with the group of Paul J. Low (University of Western Australia) we investigate various aspects of electron transfer, from conformational and environmental effects to relations with single-molecule electric conduction experiments. Within the Berlin Excellence Cluster UniSysCat (“Unifying Systems in Catalysis”) we interact with various experimental groups, e.g. on silicon Lewis acids with the Oestreich group at TU. We also have long-standing collaborations with many researchers on the computation and interpretation of magnetic resonance parameters, including NMR shifts for paramagnetic molecules and solids.
Other aspects that have been at the center of our research for many years are relativistic effects in chemistry, the prediction of new oxidation states and new species, work on the EPR and NMR spectroscopy of bioradicals and metalloenzymes, spin-state splittings and multi-state reactivity, and more.
Our research has resulted in more than 350 publications so far, which can be found here.
Ready-to-use structures for two recent benchmarks of NMR chemical shifts are available online. This includes the NS372 benchmark of main-group nuclear shielding/shifts (C. J. Schattenberg, M. Kaupp J. Chem. Theory Comput. 2021, 17, 7602-7621. DOI: 10.1021/acs.jctc.1c00919) and the TM70 benchmark on 3d transition-metal NMR shifts (C. J. Schattenberg, M. Lehmann, M. Bühl, M. Kaupp J. Chem. Theory Comput. 2022, 18, 273-292. DOI: 10.1021/acs.jctc.1c00964). The data are available under: https://doi.org/10.14279/depositonce-20076.