Oxide-supported transition metal particles are widely used as catalysts and as components of sensors, photovoltaic cells, and magnetic recording devices. Knowledge at the atomic level about the interactions of metal clusters with oxide supports is still far too scarce which notably hinders technological applications of these advanced materials. The group carries out systematic electronic structure calculations on these systems to fill that knowledge gap. A spectacular result, obtained for Ir4 clusters in zeolites and substantiated for Rh6 species, is that chemically prepared supported metal particles are not entirely ligand-free, but contain attached light atoms.
 G. N. Vayssilov, B. C. Gates, N. Rösch:
Oxidation of Supported Rhodium Clusters by Support Hydroxy Groups, Angew. Chem. Int. Ed. 42, 1391-1394 (2003). DOI: 10.1002/anie.200390357
 R. Ch. Deka, V. A. Nasluzov, E. A. Ivanova Shor, A. M. Shor, G. N. Vayssilov, N. Rösch:
Comparison of All Sites for Ti Substitution in Zeolite TS-1 by an Accurate Embedded-Cluster Method, J. Phys. Chem. B, 109, 24304-24310 (2005). DOI: 10.1021/jp050056l
 J. F. Goellner, B. C. Gates, G. N. Vayssilov, N. Rösch:
Structure and Bonding of a Site-Isolated Transition Metal Complex: Rhodium Dicarbonyl in Highly Dealuminated Zeolite Y, J. Am. Chem. Soc. 122, 8056-8066 (2000). DOI: 10.1021/ja001209f