Home Group Research Publications PhD Theses MSc Theses Teaching Faculty of Chemistry Jagiellonian University	more group pictures Research profile The Molecular modeling of catalytic processes group at the Jagiellonian University, Faculty of Chemistry, specializes in theoretical studies covering various aspects of theoretical chemistry, organometallic chemistry, and catalysis. Recent scientific interests has been focussed on: (i) Theoretical 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); (ii) DFT modelling of the polymerization processes catalyzed by TM complexes, theoretical analysis of the factors controlling the activity of TM-complexes as catalysts for polymerization of ethylene and a-olefins and for their copolymerization with polar-group containing monomers; (iii) Relationship between the catalyst structure and activity; (iv) Influence of the catalyst structure on the polyolefin branching and mictrostructure. (v) DFT modeling of the ammonia borane dehydrogenation catalyzed by the organometallic complexes in the context of hydrogen storage materials Professor Artur Michalak is an author of 68 scientific publications; total number of citations > 1000; Hirsch-index is 21. Selected publications 1. Michalak A., Ziegler T., DFT Studies on the copolymerization of a-olefins with polar monomers: Ethylene-methyl acrylate copolymerization catalyzed by a Pd-based diimine catalyst, J. Am. Chem. Soc., 123, 12266-12278, 2001. 2. 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. 3. 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. 4. 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. 5. Michalak A., Ziegler T., Pd-catalyzed polymerization of propene - DFT model studies, Organometallics, 18, 3998-4004, 1999. 6. Michalak A., Ziegler T., DFT studies on substituent effects in Pd-catalyzed olefin polymerization, Organometallics, 19, 1850-1858, 2000. 7. Mitoraj M., Michalak A., Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes, J. Mol. Model., 13, 347-355, 2007. 8. Mitoraj M., Michalak A., Donor-acceptor properties of ligands from the natural orbitals for chemical valence, Organometallics, 26, 6576-6580, 2007. 9. Michalak A., Mitoraj M., Ziegler T., Bond-orbitals from chemical valence theory, J. Phys. Chem. A, 112, 1933-1939, 2008. Full list of publications Contact Prof. Artur Michalak Jagiellonian University Faculty of Chemistry Departament of Theoretical Chemistry Kraków, Poland R. Ingardena 3, 30-060 Kraków phone: (+48)-12-663-2217 fax: (+48)-12-634-0515 e-mail: michalak@chemia.uj.edu.pl
Prof. Artur Michalak	last updated: March 10, 2010; 16:56:08