Dr. Artur Michalak
Professor
Cheimstry
Jagiellonian University
Poland
Biography
Dr. Artur Michalak is the Professor of Chemistry in Jagiellonian University.The Molecular Modelling of Catalytic Processes group (Professor A. Michalak, M. Mitoraj, PhD, M. Srebro, A. Rogowska, Å. PiÄ™koÅ›) specializes in theoretical studies covering various aspects of catalysis. Recent scientific interests has been focused on: (i) DFT modelling of the polymerization processes catalyzed by TM complexes, within which theoretical analysis of the factors controlling the activity of TM-complexes as catalysts for polymerization of ethylene and α-olefi ns and for their copolymerization with polar-group containing monomers, is performed; (ii) Relationship between the catalyst structure and activity; (iii) Infl uence of the catalyst structure on the polyolefi n branching and mictrostructure. Current research interest also involves description of chemical bonding. In particular, new sets of orbitals have been proposed: The Natural Orbitals for Chemical Valence (NOCV), and Localized Orbitals from Bond-Order Operator (LOBO).
Research Interest
Theoretical Chemistry
Publications
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Szabo M.J., Galea N.M., Michalak A., Sheng-Yong Yang, Groux L.F., Piers W. E., Ziegler T., Copolymerization of ethylene with polar monomers: Chain propagation and side reactions. A DFT theoretical study using zwitterionic Ni(II) and Pd(II) catalysts, J. Am. Chem. Soc., 127, 14692–14703, 2005.
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Haras A., Michalak A., Rieger B., Ziegler T., Theoretical analysis of factors controlling the non-alternating CO/C2H4 copolymerization, J. Am. Chem. Soc., 127, 8765–8774, 2005.
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Michalak A., Ziegler T., Stochastic simulations of polymer growth and isomerization in the polymerization of propylene catalyzed by Pd-based diimine catalysts, J. Am. Chem. Soc., 124, 7519–7528, 2002.
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Michalak A., Ziegler T., DFT Studies on the copolymerization of α-olefi ns with polar monomers: Ethylene-methyl acrylate copolymerization catalyzed by a Pd-based diimine catalyst, J. Am. Chem. Soc., 123, 12266–12278, 2001.
