Collaborative Research Center 1333
Molecular Heterogeneous Catalysis
in Confined Geometries
Machine Learning for the Data-Based Design of Enzyme-Inspired Systems Formed of Polyfunctional Enantioselective Catalysts Immobilized in Mesoporous Materials
We will develop an efficient approach to polyfunctional confined catalysts. Methods of organic chemistry and materials science will be combined with data science and machine learning techniques that provide a multivariate regression. With the help of quantum chemical calculations, molecular descriptors will be identified to describe the parent homogeneous catalysts. Methods will be established to parametrize the properties of the mesoporous supports and the linkers. Multivariate regression will be used to correlate the selected parameters with the observed activity and stereoselectivity.
Research focus in the second funding period (2022-2026):
Cooperative asymmetric dual / multiple activation catalysis under confinement: Understanding of cooperative symmetric catalysis under confinement. Major questions werewhether the entropic advantage observed with enzymes resulting from H-bonding networks can be transferred to bi-/trifunctional catalysts immobilized in mesoporous supports and whether this assembly can be used for a self-preorganization of the participating catalytic centers to allow for the targeted synergistic effects.
L. Rautenbach, M. Nandeshwar, E. Goldstein, M. Högler, M. Häußler, A. Allgaier, A. Bauer, D. Hornung, A. Beck, C. Franke, J. Osterbrink, J. R. Bruckner, J. Kästner, J. van Slageren, J. Pleiss, N. Hansen, M. R. Buchmeiser and R. Peters
ACS Catal 2026, 16, 11, 10371–10384.
K. Kundu, S. Haid, P. Probst, L. Stöhr, P. Hauser, W. Frey, J. Kästner and M. R. Buchmeiser
Macromolecules 2026, 59, 3, 1262–1272.
S. Mohanty, S. Haid, J. Kästner and M. R. Buchmeiser
Organometallics 2026, 45,1, 27–35.
K. Jangid, L. A. Schmoltzi, A. Allgaier, R. Kataria, D. M. Wanner, J. Herrmann, J. Gschwind, S. Münch, J. van Slageren, J. Kästner and R. Peters
Org. Chem. Front. 2026,13, 1014-1028.
K. Kundu, W. Frey and M. R. Buchmeiser
Eur. J. Inorg. Chem. 2025, 28, e202500376.
A. Bürstner, P. M. Becker, A. Allgaier, L. Pfitzer, D. M. Wanner, J. Dollinger, F. Willig, J. Herrmann, V. Miskov-Pajic, A. C. Hans, W. Frey, J. van Slageren, J. Kästner and R. Peters
Angew. Chem. Int. Ed. 2025, 64, e202508024.
K. Kundu, S. Haid, M. R. Schäfer, W. Frey, J. Kästner and M. R. Buchmeiser
ACS Catal. 2025, 15, 738−747.
M. Nandeshwar, K. Weisser, F. Ziegler, W. Frey and M. R. Buchmeiser
ChemCatChem 2024, 17, e202401561.
K. Kundu, J. V. Musso, M. J. Benedikter, W. Frey, K. Gugeler, J. Kästner and M. R. Buchmeiser
Chem. Eur. J. 2023, 29, e202301818.
D. M. Wanner, P. M. Becker, S. Suhr, N. Wannenmacher, S. Ziegler, J. Herrmann, F. Willig, J. Gabler, K. Jangid, J. Schmid, A. C. Hans, W. Frey, B. Sarkar, J. Kästner and R. Peters
Angew. Chem. Int. Ed. 2023, 62, e202307317.
A. C. Hans, P. M. Becker, J. Haußmann, S. Suhr, D. M. Wanner, V. Lederer, F. Willig, W. Frey, B. Sarkar, J. Kästner and R. Peters
Angew. Chem. Int. Ed. 2023, 62, e202217519.
© University Stuttgart 2026
