The main research field of the Laboratory of Organic catalysis and Chromatography (Prof. G. N. Vayssilov) is investigation of the structural, sorption and catalytic properties of micro‑ and mesoporous materials and surfaces with quantum chemical methods. The recent works of the group are directed to the location of metal cations in zeolites and structure, stability and spectral features of their complexes with small adsorbates and impurities (CO, NO, CH3OH, etc.) []. Particularly interesting are the model studies of sub-nanosized transition metal clusters in gas phase or on support, which helped to clarify the structure, stability, reactivity and adsorption capacity of such clusters. These calculations had also shown that the small clusters of most of the late transition metals are not bare on hydroxylated oxide surface but are hydrogenated from the OH groups of the support, which was later confirmed by experimental and computational studies of other groups. Most of these studies are performed in close cooperation with the group of Prof. N. Rösch (Technical University of Munich) and are supported by different projects with DFG and A. von Humboldt Foundation (Germany) and NSF Bulgaria. Recently, the group also participated in studies related to the understanding of the considerably higher oxidation activity of nanostructured ceria compared to the regular ceria surfaces [], which is related to the increasing the efficiency of the auto exhaust catalysts and preparation of self-cleaning materials (able to oxidize adsorbed organic impurities).
The future activities of the group in the will be directed to continuation of the studies of the activity ceria nanoparticles and metal clusters on them on degradation of gaseous impurities and to investigation of microporous materials containing (transition) metal cations for selective sorption of gaseous impurities (NOx, CO, CO2).
 E. Ivanova, M. Mihaylov, H. A. Aleksandrov, M. Daturi, F. Thibault-Starzyk, G. N. Vayssilov, N. Rösch, K. I. Hadjiivanov, “Unusual Carbonyl-Nitrosyl Complexes of Rh2+ in Rh-ZSM-5: A Combined FTIR Spectroscopy and Computational Study”, J. Phys. Chem. C 111, 10412-10418 (2007).
 A. Migani, G. N. Vayssilov, S. T. Bromley, F. Illas, K. M. Neyman, “Greatly facilitated oxygen vacancy formation in ceria nanocrystallites”, Chem. Commun. 46, 5936-5938 (2010).