Employee profile

Dr hab. Dorota Rutkowska-Żbik prof. IKiFP PAN

Employee since 2005

Room: 232

Phone: +48 12 6395 160

E-mail: nczbik(at)cyf-kr.edu.pl

Research topics:

- Theoretical modeling of catalytic activity of metalloporphyrins

- Metal oxides as catalysts for high value added products - components for fuels and plastics

- Biomass valorization: transformations of furfural and furfuryl alcohol

- Oxidative dehydrogenation of alkanes

- Teaching of nanotechnology: modern curricula


Density Functional Theory (Turbomole, Gaussian, VASP)

Molecular Dynamics (Amber)


D. Sc.(2015) Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Title: "Quantum-chemical studies on properties and reactivity of selected porphyrin derivatives"

Ph. D. (2005) Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Title: "Ligand-Binding Properties of Selected Transition Metal Tetrapyrrolic Complexes. Implications for Catalysis and Bioinorganic Chemistry"

MSc. (2000) Department of Chemistry, Jagiellonian University, Krakow, Title: "Theoretical studies of interaction of NO, CO and O2 with isolated heme group."


2016 - 3 months, research visit in Coordination and Bioinorganic Physicochemistry Group, Team of Photocatalysis, Faculty of Chemistry, Jagiellonian University, Kraków, Poland (prof. G. Stochel, prof. W. Macyk)
2006 - 1 month, short-term visit in Chemical Laboratory CNRS (LC-UMR 5182 CNRS), Ecole Normale Superieure, Lyon, France (prof. Ph. Sautet)

2005 - 6 months, fellowship, Marie Curie Transfer of Knowledge, Theoretical Chemistry Department, Lund University, Lund, Sweden

2004 - 1 month, short-term visit in Theoretical Chemistry Department, Lund University, Lund, Sweden (prof. U. Ryde)

1999 - 5 months, training in Laboratory of Reaction Mechanisms and Mass Spectroscopy, Ecole Polytechnique, Paris, France

1998/1999 - 1 year, study, Ecole Polytechnique, France


  • K. Pamin, E. Tabor, S. Górecka, W. Kubiak, D. Rutkowska-Zbik, J. Połtowicz, "Three generations of cobalt porphyrins as catalysts in oxidation of cycloalkanes", ChemSusChem, 12 (2019) 684-691
  • K. Samson, W. Rojek, M. Ruggiero-Mikołajczyk, M. Śliwa, J. Miąsik, M. Smoliło, D. Rutkowska-Żbik, "Synthesis of 2-methylfuran and furan via hydrogenation of furfurol and furfural over chromite-based catalysts / Synteza 2-metylofuranu i furanu na drodze uwodornienia furfurolu i furfuralu przy użyciu katalizatorów chromitowych", Przem. Chem., 3 (2019) 394-398
  • G. Centi, D. Rutkowska-Zbik, "Special Issue to Mark the 50th Anniversary of the Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences", ChemSusChem, 12 (2019) 554-555
  • M. Chojecki, D. Rutkowska-Zbik, T. Korona, "Dimerization Behavior of Methyl Chlorophyllide a as the Model of Chlorophyll a in Presence of Water Molecules - Theoretical Study", J. Chem. Inf. Model., 59 (2019) 2123-2140
  • V. Cortes Corberan, D. Rutkowska-Zbik, M. Witko, "8th WCOC – Oxidation processes: challenges and solutions", Catal. Today, 333 (2019) 1
  • M. Chojecki, D. Rutkowska-Zbik, T. Korona, "On the Applicability of Functional-Group Symmetry-Adapted Perturbation Theory and Other Partitioning Models for a Chiral Recognition - the Case of Popular Drug Molecules Interacting with Chiral Phases", Phys. Chem. Chem. Phys., 21 (2019) 22491 - 22510


  • M. Chojecki, S. Yourdkhani, D. Rutkowska-Zbik, T. Korona, "Stability of endo- and exohedral complexes of all-boron fullerene B40", Comput. Theoret. Chem. , 1133 (2018) 7-17
  • Ł. Orzeł, D. Rutkowska-Zbik, M. Świrski, G. Stochel, "Have photosynthetic pigments been formulated for chemical stability? A cursory insight into the reactivity of magnesium porphyrinoids.", J. Coord. Chem., 71 (2018) 1837-1851


  • Ł. Orzeł, J. Waś, A. Kania, A. Susz, D. Rutkowska-Zbik, J. Staroń, M. Witko, G. Stochel, L. Fiedor, "Factors controlling the reactivity of divalent metal ions towards pheophytin a", J. Biol. Inorg. Chem., 22 (2017) 941-952
  • M. Łomzik, O. Mazuryk, D. Rutkowska-Zbik, G. Stochel, P.C. Gross, M. Brindell, "New ruthenium compounds bearing semicarbazone 2-formylopyridine moiety: Playing with auxiliary ligands for tuning the mechanism of biological activity", J. Inorg. Biochem. , 175 (2017) 80-91


  • I. Malsch, D. Rutkowska-Zbik, M. Himly, C. Kiparissides, O. Kammona, B. Szafran, I. Lynch, F. Ntow, P. Queipo Rodriguez , M. Talesnik, D. Rosenberg, A. Duschl, "Current Trends in Nanoeducation for Industry and Society", Current Bionanotechnology, 10.2174/2213529402666160601112106
  • Malsch I, Rutkowska-Zbik D, Duschl A, Himly M, Zadrozny T, Kiparissides C, Kammona O, Talesnik M, Rothschild Y, Rosenberg D, Szafran B, Queipo Rodriguez P, Lynch I. , "Nanotechnology educational gaps for industry and society", In Mullins M, Murphy F, McAlea EM. Eds. “Managing Risk in Nanotechnology: Topics in Governance, Assurance and Transfer”. Springer series: Innovation, Technology and Knowledge Management., (2016) 93-115


  • Ł. Orzeł, B. Szmyd, D. Rutkowska-Żbik, L. Fiedor, R. van Eldik, G. Stochel, "Fine tuning of copper(II)–chlorophyll interactions in organic media. Metalation versus oxidation of the macrocycle", Dalton Trans., 44 (2015) 6012-6022
  • K. P. Korona, T. Korona, D. Rutkowska-Zbik, S. Grankowska-Ciechanowicz, A. Iwan, M. Kamińska, "Polyazomethine as a component of solar cells - theoretical and optical study", J. Phys. Chem. Solid., 86 (2015) 186-193
  • D. Rutkowska-Zbik, R. Tokarz-Sobieraj, M. Witko, "Understanding the Mechanisms of Gas-to-Liquid Processes with an Aid of Quantum Chemistry Tools: Case Studies of Shilov Reaction and Natural Gas Aromatization", In: N. Kanellopoulos, G. Marin, G. Centi, J. Thybaut (Eds.), “Small-Scale Gas to Liquid Fuel Synthesis”, (2015) 391-416


  • M. Oszajca, A. Drzewiecka-Matuszek, A. Franke, D. Rutkowska-Zbik, M. Brindell, M. Witko, G. Stochel, R. van Eldik, "Mechanistic Insight into Peroxo-Shunt Formation of Biomimetic Models for Compound II, their Reactivity toward Organic Substrates and the Influence of N-methylimidazole Axial Ligation", Chem. Eur. J., 20 (2014) 2328–2343
  • D. Rutkowska-Zbik, A. Drzewiecka-Matuszek, M. Witko, "The Influence of Structural Parameters on the Reactivity of Model Complexes for Compound II: A Mini Review", Top. Catal., 57 (2014) 946-952
  • T. Korona, D. Rutkowska-Zbik, "A theoretical study on elementary building blocks for organic solar cells – influence of a donor molecule on electronic spectrum of PCBM", Comput. Theoret. Chem., 1040-1041 (2014) 243–258
  • A. Szymańska, W. Nitek, D. Rutkowska-Żbik, W. Łasocha, "Preparation, structural characterization and decomposition studies of two new γ-octamolybdates of 4-methylpyridine", Monatsh Chem, 145 (2014) 921-929
  • A. Kania, M. Pilch, D. Rutkowska-Zbik, A. Susz, H. Heriyanto, G. Stochel, L. Fiedor, "High pressure and theoretical studies reveal significant differences in the electronic structure and bonding of magnesium, zinc and nickel ions in metalloporphyrinoids", Inorg. Chem., 53 (2014) 8473–8484
  • K. Samson, M. Śliwa, R.P. Socha, K. Góra-Marek, D. Rutkowska-Zbik, J-F. Paul, D. Mucha, M. Ruggiero-Mikołajczyk, R.M. Grabowski, J. Słoczyński, "Influence of ZrO2 structure and copper electronic state on activity of Cu/ZrO2 catalysts in methanol synthesis from CO2", ACS Catalysis, 4 (2014) 3730–3741
  • K. P. Korona, S. Grankowska, A. Iwan, T. Korona, D. Rutkowska-Zbik, M. Kamińska, "Optical spectroscopy of polyazomethine-PCBM nanostructures", Elektronika, 9 (2014) 92-94


  • D. Rutkowska-Żbik, M. Witko, L. Fiedor, "Ligation of water to magnesium chelates of biological importance", J. Mol. Model., 19 (2013) 4661-4667
  • D. Rutkowska-Zbik, M. Witko, "Metallobacteriochlorophylls as Potential Dual Agents for Photodynamic Therapy and Chemotherapy", J. Mol. Model., 19 (2013) 4155-4161
  • A. Drzewiecka-Matuszek, D. Rutkowska-Zbik, M. Witko, "Hydrogen Peroxide as Oxidant in Bio-mimetic Catalysis by Manganese Porphyrin. Theoretical DFT Studies", Can. J. Chem., 91 (2013) 642-647
  • K. ó Proinsias, M. Giedyk, Ł. Banach, D. Rutkowska-Zbik, D. Gryko, "Selectively Modified Cobyrinic Acid Derivatives", Asian J. Org. Chem., 2 (2013) 504-513
  • D. Rutkowska-Zbik, G. Mazur, A. Drzewiecka-Matuszek, Ł. Orzeł, G. Stochel, "Exploring Novel Modified Vitamin B12 as a Drug Carrier: Forecast from DFT Modeling", J. Phys. Chem. B, 117 (2013) 9655–9661


  • D. Duraczyńska, E.M. Serwicka, A. Drelinkiewicz, D. Rutkowska- Żbik, M. Witko, R. Socha, M. Zimowska, Z. Olejniczak, "Nanospace constraints in mesoporous silica carriers - a factor of critical importance in promoting the catalytic activity of supported ruthenium (II) complex with hemilabile phosphine ligand", Applied Catalysis A: General, 427-428 (2012) 16-23
  • D. Rutkowska-Żbik, R. Gryboś, R. Tokarz-Sobieraj, "DFT investigation of molybdenum (oxo)carbide formation from MoO3", Struct Chem, 23 (2012) 1417–1424
  • D. Rutkowska-Zbik, T. Korona, "How many ligands can be bound by magnesium-porphyrin - a symmetry-adapted perturbation theory study", J. Chem. Theory Comput., 8 (2012) 2972-2982


  • D. Rutkowska-Żbik, M. Witko, E. Serwicka, "Allylic Oxidation of Cyclohexene Catalyzed by Manganese Porphyrins: DFT Studies", Cat. Today, 169 (2011) 10–15


  • D. Duraczyńska, A. Drelinkiewicz, E.M. Serwicka, D. Rutkowska-Zbik, E. Bielańska, R. Socha, A. Bukowska, W. Bukowski, "Preparation and characterization of RuCl3 – diamine group functionalized polymer", Reactive & Funct Polymers, 70 (2010) 382-391
  • L. Orzel, A. Kania, D. Rutkowska-Zbik, A. Susz, G. Stochel, L. Fiedor , "Structural and Electronic Effect in the Metalation of Porphyrinoids. Theory and Experiment", Inorg. Chem., 49 (2010) 7362-7371


  • M.Grzywa, W.Łasocha, D.Rutkowska-Żbik "Structural Investigation of Tetraperoxo Complexes of Mo(VI) and W(VI). X-Ray and Theoretical Studies", J. Solid State Chem., 182 (2009) 973-982


  • D.Rutkowska-Żbik, M.Witko, G.Stochel "Ligand Binding Properties of Cobalamins", Theor. Chem. Acc., 120 (2008) 411-419


  • D. Rutkowska-Żbik, R. Tokarz-Sobieraj, M. Witko "Quantum Chemical Description of Oxygen Activation Process on Co, Mn, and Mo Metalloporphyrins", J. Chem. Theory Comp., 3 (2007) 914-920
  • D. Rutkowska-Żbik, M. Witko, G, Stochel "Theoretical DFT Studies on Interactions of Small Biologically Active Molecules with Isolated Heme Group", J. Comput. Chem., 28 (2007) 825-831
  • D. Rutkowska-Żbik, M. Witko "From Activation of Dioxygen to formation of High-Valent Oxo Species. Ab-initio DFT Studies", J. Mol. Catal. A, 275 (2007) 113-120


  • D. Rutkowska-Żbik, M. Witko "Following Nature - Theoretical Studies on Factors Modulating Catalytic Activity of Porphyrins", J. Mol. Catal. A, 258 (2006) 376-380


  • J. Rodakiewicz-Nowak, P. Nowak, D. Rutkowska-Żbik, M. Ptaszek, O. Michalski, G. Mynarczuk, J. Eilmes, "Spectral and Electrochemical Characterization of Dibenzotetraaza[14]annulenes", Supramolecular Chemistry, 17 (2005) 643-647


  • D.Rutkowska-Żbik, M.Jaworska, M.Witko "Application of the DFT Theory to Study Cobalamin Complexes", Struct. Chem., 15 (2004) 431-435
  • D.Rutkowska-Żbik, M.Witko, E.M.Serwicka "Epoxidation of Cyclohexene Catalyzed by Manganese Porphyrins. Ab initio DFT Studies", Catal. Today, 91-92 (2004) 137-141
  • D.Rutkowska-Żbik, M.Witko "Activation of Molecular Oxygen", Ann. Polish Chem. Soc., 3 (2004) 465-468 [ISBN 83-920343-2-5]


  • A.Wanat, J.Gdula-Argasińska, D.Rutkowska-Żbik, M.Witko, G.Stochel, R.van Eldik, "Nitrite Binding to Metmyoglobin and Methemoglobin in Comparison to Nitric Oxide Binding", J. Biol. Inorg. Chem., 7 (2002) 165-176