Profil pracownika

Prof. dr hab. Małgorzata Witko

Pracownik IKiFP PAN od: 1973

Dyrektor

Pokój: 205

Telefon: +48 12 6395 101

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

Tematyka badawcza:

Modelowe studia teoretyczne w dziedzinie katalizy heterogenicznej, homogenicznej i enzymatycznej koncentrujące się na badaniu czynników elektronowych (wpływ nośnika oraz domieszek, efekt liganda) i sterycznych (wzajemne ustawienie reagentów) determinujących selektywność i kierunek reakcji w katalizie. Ich strategicznym celem jest określenie korelacji pomiędzy strukturą centrum aktywnego (liczba i rodzaj sąsiadów, sposób łączenia poliedrów metal-tlen) a jego właściwościami katalitycznymi.

Metodyka:

Metody chemii kwantowej oparte na Teorii Funkcjonałów Gęstości (DFT)

Dalsze informacje:

od 2002 - Dyrektor Instytutu Katalizy i Fizykochemii Powierzchni PAN w Krakowie
2000-2004 - Kierownik Międzynarodowego Studium Doktotanckiego przy Instytucie Katalizy i Fizykochemii Powierzchni PAN w Krakowie

- Profesor nauk chemicznych (1997)
- Habilitacja (1991) Wydział Chemii, Uniwersytet Jagielloński, Kraków
- Doktorat (1978) Instytut Chemii Fizycznej, PAN, Warszawa
- Magisterium (1973) Wydział Matematyczno-Fizyczno-Chemiczny, Uniwersytet Jagielloński, Kraków

Członkostwo w organizacjach
- Członek PAN
- V-ce przewodnicząca EFCATS
- V-ce przewodnicząca Komitetu Chemii PAN
- Członek Prezydium Komitetu Chemii PAN
- Członek Rady Naukowej IFJ PAN
- Członek Rady Naukowej IChF PAN
- Członek Zarządu Sekcji Chemicznej Krakowskiego Oddziału PTCH
- Członek European Research Council Starting Grants Evaluation Panel

Nagrody i wyróżnienia
- 1978 - Nagroda I stopnia Prezesa PAN

Staże zagraniczne
- 1998 - 4 miesiące, Alexander von Humboldt Fellow, FHI, MPG, Berlin, Germany
- 1992/1993 - 18 miesięcy, Alexander von Humboldt Fellow, FHI, MPG, Berlin, Germany
- 1989 - 1 miesiąc, visiting profesor, CNR, Italy
- 1986 - 1 miesiąc, Freie Universitat, Berlin, Germany
- 1985 - 1 miesiąc, Freie Universitat, Berlin, Germany
- 1984 - 1 miesiąc, Freie Universitat, Berlin, Germany
- 1983 - 2 miesiące, Freie Universitat, Berlin, Germany
- 1982 - 3 miesiące, Freie Universitat, Berlin, Germany
- 1981 - 1 miesiąc, Freie Universitat, Berlin, Germany
- 1981 - 1 miesiąc, CECAM, Orsay, France
- 1980 - 1 rok, postdoc, Universite de Paris-Sud, CNRS, Orsay, France
- 1977 - 3 miesiące, Universite de Paris-Sud, CNRS, Orsay, France

2019

  • K. Harazny, K. Walas, P. Urbańska, T. Witko, W. Snoch, A. Siemek, B. Jachimska, M. Krzan, B. Napruszewska, M. Witko, S. Bednarz, M. Guzik, “Polyhydroxyalkanoate derived hydrogen bond donors for synthesis of new Deep Eutectic Solvents”, Green Chemistry, DOI 10.1039/C9GC00387H
  • K. Sofińska, J. Barbasz , T. Witko, J. Dryzek , K. Haraźna , M. Witko, J. Kryściak‐Czerwenka, M. Guzik, "Structural, topographical, and mechanical characteristics of purified polyhydroxyoctanoate polymer", J. Appl. Pol. Sci., 136(4) (2019) 47192
  • V. Cortes Corberan, D. Rutkowska-Zbik, M. Witko, "8th WCOC – Oxidation processes: challenges and solutions", Catal. Today, 333 (2019) 1
  • E Cichoń, K Haraźna, S Skibiński, T Witko, A Zima, A Ślusarczyk, Zimowska M, Witko M, Leszczyński B, Wróbel A, Guzik M, "Novel bioresorbable tricalcium phosphate/polyhydroxyoctanoate (TCP/PHO) composites as scaffolds for bone tissue engineering applications", Journal of the mechanical behavior of biomedical materials , 98 (2019) 235-245

2017

  • 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
  • R. Karcz, P. Niemiec, K. Pamin, J. Połtowicz, J. Kryściak-Czerwenka, B. D. Napruszewska, A. Michalik-Zym, M.Witko, R. Tokarz-Sobieraj, E. M.Serwicka, "Effect of cobalt location in Keggin-type heteropoly catalysts on aerobic oxidation of cyclooctane: Experimental and theoretical study", Applied Catalysis A: General, 542 (2017) 317-326

2016

  • E. Lalik, A. Drelinkiewicz, R. Kosydar, R. Tokarz-Sobieraj, M. Witko, T. Szumełda, J. Gurgul, D. Duraczyńska, "A role of Au-content in performance of Pd-Au/SiO2 and Pd-Au/Al2O3 catalyst in the hydrogen and oxygen recombination reaction. The microcalorimetric and DFT studies", Applied Catalysis A: General, 517 (2016) 196-210

2015

  • A. Dudzik, W. Snoch, P. Borowiecki, J. Opalinska-Piskorz, M. Witko, J. Heider, M. Szaleniec, "Asymmetric reduction of ketones and β-keto esters by (S)-1-phenylethanol dehydrogenase from denitrifying bacterium Aromatoleum aromaticum", App. Microbiol. Biotechnol., 99 (2015) 5055-5069
  • R. Tokarz-Sobieraj, R. Grybos, U. Filek, A. Micek-Ilnicka, P. Niemiec, A. Kirpsza, M. Witko, "Generation of acidic sites in Al, Ga, in salts of molybdenum and tungsten Keggin-type heteropolyacids. DFT modeling and catalytic tests", Catalysis Today, 257 (2015) 72-79
  • E. Lalik, R. Kosydar, R. Tokarz – Sobieraj, M. Witko, T. Szumełda, M. Kołodziej, W. Rojek, T.Machej, A. Drelinkiewicz, "Humidity induced deactivation of Al2O3 and SiO2 supported Pd, Pt, Pd-Pt catalysts in H2 + O2 recombination reaction: the catalytic, microcalorimetric and DFT studies", Appl. Catal. A, 501 (2015) 27-40
  • 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

2014

  • 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
  • M. Szaleniec, A. Dudzik, B. Kozik, T. Borowski, J. Heider, M. Witko,, "Mechanistic basis for the Enantioselectivity of the Anaerobic Hydroxylation of Alkylaromatic compounds by Ethylbenzene Dehydrogenase", J. Inorg. Biochem., 139 (2014) 9–20

2013

  • 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. Dudzik, B. Kozik, M. Tataruch, A. Wójcik, D. Knack, T. Borowski, J. Heider, M. Witko, M. Szaleniec, "The reaction mechanism of chiral hydroxylation of p-OH and p-NH2 substituted compounds by ethylbenzene dehydrogenase", Can. J. Chem., 91 (2013) 775-786
  • 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
  • M. Szaleniec, A. Drzewiecka-Matuszek, M. Witko, P. Hejduk, "Ammonium adsorption on Brønsted acidic centers", J. Mol. Model., 19 (2013) 4487–4501

2012

  • M. Szaleniec, A. Salwiński, T. Borowski, J. Heider, M. Witko, "Quantum chemical modeling studies of ethylbenzene dehydrogenase activity", Int. J. Quant. Chem., 112 (2012) 1990–1999
  • 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. Duraczyńska, E.M. Serwicka, A. Drelinkiewicz, D. Rutkowska- Żbik, M. Witko, R. Socha, M. Zimowska, Z. Olejniczak, "Architecture of a mesoporous support - A key factor controlling catalytic activity of supported ruthenium (II) complex", Annual Report 2012 Polish Academy of Science, Mathematics, Physics, Chemistry and Earth Science, (2012) 62-64

2011

  • D. Rutkowska-Żbik, M. Witko, E. Serwicka, "Allylic Oxidation of Cyclohexene Catalyzed by Manganese Porphyrins: DFT Studies", Cat. Today, 169 (2011) 10–15
  • R. Tokarz-Sobieraj, R. Gryboś, M. Witko, "Electronic Structure of MoO2. DFT Periodic and Cluster Model Studies", Applied Catal. A , 391 (2011) 137-143

2010

  • M. Szaleniec, T. Borowski, K. Schühle, M. Witko, J. Heider, "Ab inito modeling of ethylbenzene dehydrogenase reaction mechanism", J. Am. Chem. Soc., 132 (2010) 6014-6024
  • P. Hejduk, M. Szaleniec, M. Witko, "Molecular and dissociative adsorption of water at low-index V2O5 surfaces: DFT studies using cluster surface models", J. Mol. Cat. A, 325 (2010) 98-104
  • W. Rudziński, M. Witko, "Comments on the seventh international symposium 'Effects of surface heterogeneity in adsorption and catalysis on solids", Applied Surface Science, 256 (2010) 5127-5130

2009

  • J.Goclon, R.Gryboś, M.Witko, J.Hafner "Relative Stability of the Low-Index V2O5 Surfaces. A Density Functional Investigation", J. Phys. Condens. Matter, 21 (2009) 095008
  • J.Goclon, R.Gryboś, M.Witko, J.Hafner "Oxygen Vacancy Formation on Low-Index V2O5 Surfaces. A Density Functional Investigation", Phys. Rev. B, 79 (2009) 0754391-14
  • M.Witko, J.Haber "Preface", Topics Catal., 52 (2009) 921-923
  • P.Hejduk, M Witko, K Hermann, "Electronic Structure of the Unsaturated Low-Indices V2O5 Surfaces. Ab Initio DFT Studies", Topics Catal., 52 (2009) 1105-1115

2008

  • D.Rutkowska-Żbik, M.Witko, G.Stochel "Ligand Binding Properties of Cobalamins", Theor. Chem. Acc., 120 (2008) 411-419
  • M.Szaleniec, R.Tadeusiewicz, M.Witko "The Selection of Optimal Neural Models for Forecasting of Biological Activity of Chemical Compounds", Neurocomputing, 72 (2008) 241-256
  • M.Szaleniec, R.Tokarz-Sobieraj, M.Witko "Modification of Tetraphenylporphyrine Ring in Manganese (III) Complexes - Theoretical Description of the Influence on Their Physicochemical Properties", Polish J. Chem., 82 (2008) 1853-1863
  • M.Szaleniec, M.Witko, J.Heider "Quantum Chemical Modelling of the C-H Cleavage Mechanism in Oxidation of Ethylbenzene and Its Derivates by Ethylbenzene Dehydrogenase", J. Mol. Catal. A, 286 (2008) 128-136

2007

  • R.Tokarz-Sobieraj, M.Witko "Electronic Properties of the Active Sites Present at the (011) Surface of MoO2", Adsorption Sci. Technol., 25 (2007) 583-596 (printed in 2008)
  • R. Gryboś, M. Witko "Influence of Anatase Support on Catalytic Properties of Vanadium Pentoxide", J. Phys. Chem. C, 111 (2007) 4216-4225
  • 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
  • J. Słoczyński, R. Grabowski, A. Kozłowska, R. Tokarz-Sobieraj, M. Witko, "Interaction of Oxygen with the Surface of Vanadia Catalysts", J. Mol. Catal. A, 277 (2007) 27
  • M. Szaleniec, C. Hagel, M. Menke, P. Nowak, M. Witko, J. Heider, "Kinetics and Mechanism of Oxygen-Independent Hydrocarbon Hydroxylation by Ethylbenzene Dehydrogenase", Biochemistry (US), 46 (2007) 7637-7646

2006

  • D. Rutkowska-Żbik, M. Witko "Following Nature - Theoretical Studies on Factors Modulating Catalytic Activity of Porphyrins", J. Mol. Catal. A, 258 (2006) 376-380
  • M. Szaleniec, M. Witko, R. Tadeusiewicz, J. Goclon "Application of Artificial Neural Networks and DFT-based Parameters for Prediction of Reaction Kinetics of Ethylbenzene Dehydrogenase", J. Comput.-Aided Molecular Design, 20 (2006)145-157
  • M. Witko, R. Gryboś, R. Tokarz-Sobieraj "Heterogeneity of V2O5(010) Surfaces - The Role of Alkali Metal Dopants", Topics Catal., 38 (2006) 105-115

2005

  • W. Rudziński, M. Witko "Fifth International Symposium - Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids - ISSHAC-V, Gdansk, Poland, - 30th August 3rd September 2004", Appl. Surf. Sci. 252 (2005) 501-504
  • R. Tokarz-Sobieraj, M. Witko, R. Gryboś "DFT Cluster Model Studies on Molybdena and Vanadia Based Catalysts. Energetics of Surface Oxygen Point Defects", Catal. Today, 99 (2005) 241-253
  • M. Witko, R. Tokarz-Sobieraj, R. Gryboś "Theoretical Basis of the Activation of Light Alkanes", in: "Sustainable Strategies for the Upgrading of Natural Gas: Fundamentals, Challenges, and Opportunities", (eds. E. G. Derouane et al.), NATO ASI Series, II. Mathematics, Physics and Chemistry, vol. 191, Springer, Dordrecht 2005, p.85-105 [ISBN 1-4020-3309-5]

2004

  • E.Ilkowska, M.Witko, R.Tokarz, G.Stochel "Quantum Chemical Modelling of the Oxidation of Myoglobin", Polish J. Chem., 78 (2004) 1907-1924
  • A.Klisińska, A.Haras, K.Samson, M.Witko, B.Grzybowska "Effect of Additives on Properties of Vanadia-Based Catalysts for Oxidative Dehydrogenation of Propane. Experimental and Quantum Chemical Studies", J. Mol. Catal. A, 210 (2004) 87-92
  • 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
  • R.Tokarz-Sobieraj, R.Gryboś, M.Witko, K.Hermann "Oxygen Sites at Molybdena and Vanadia Surfaces; Energetics of the Reoxidation Process", Coll. Czech. Chem. Commun., 69 (2004) 121-140
  • M.Witko, R.Tokarz-Sobieraj "Surface Oxygen in Catalysts Based on Transition Metal Oxides; What Can we Learn from Cluster DFT Calculations?", Catal.Today, 91-92 (2004) 171-176
  • D.Rutkowska-Żbik, M.Witko "Activation of Molecular Oxygen", Ann. Polish Chem. Soc., 3 (2004) 465-468 [ISBN 83-920343-2-5]

2003

  • I. Czekaj, K. Hermann, M. Witko, "Relaxation and Electronic Structure of the V2O3(0001) Surface: ab initio Cluster Model Studies", Surf. Sci., 525 (2003) 33-45
  • I. Czekaj, K. Hermann, M. Witko "Ab initio DFT Studies on Oxygen Stabilization at the V2O3(0001) Surface", Surf. Sci., 545 (2003) 85-98
  • J. Haber, M. Witko "Oxidation Catalysis-Electronic Theory Revisited", J.Catal., 216 (2003) 85-96
  • A. Haras, M. Witko, H. A. Duarte, D. R. Salahub "Theoretical Studies on Chemical Nature of Point Defects at (VO)2P2O7(100) Surface", Surf. Sci., 538 (2003) 160-170
  • I. Czekaj, K. Hermann, M. Witko, "Relaxation and Electronic Structure of the V2O3(0001) Surface: ab initio Cluster Model Studies", Surf. Sci., 525 (2003) 33-45
  • I. Czekaj, M. Witko, K. Hermann , "Structure and Electronic Properties of the V2O3(0001) Surface: ab initio Density Functional Theory Cluster Studies", Surf. Sci., 525 (2003) 46-56
  • I. Czekaj, M. Witko, K. Hermann "Oxygen adsorption at the V2O3(0001) surface: DFT cluster model studies", Ann. Polish Chem. Soc., 2 (2003) 899
  • R. Tokarz-Sobieraj, R. Gryboś, M. Witko "Reoxidation of (010)MoO3 and (010)V2O5 Surfaces; Quantum Chemical Modeling", Ann. Polish Chem. Soc., 2 (2003) 936
  • M. Witko, R. Tokarz "Quantum Chemical Description of the Catalyst Surfaces", Annual Report PAS, 2003, p.42-44 (ISSN:1640-3754)
  • M. Witko, R. Tokarz-Sobieraj, R. Gryboś "Possible Electronic Modifications of VO-based Catalysts", in: "Metal-Ligand Interactions"(eds. N. Russo, D. R. Salahub, M. Witko), Kluwer Academic Publishers, Dordrecht 2003, p.301-320

2002

  • A.Haras, H.A.Duarte, D.R.Salahub, M.Witko, "Changes of Local Electronic Structure of Perfect (VO)2P2O7(100) Surface in Response to Oxygen Vacancy Formation: Effect of Electron Trapping", Surf. Sci., 513 (2002) 367-380
  • K.Szaciłowski, A.Wanat, A.Barbieri, E.Wasielewska, M.Witko, G.Stochel, Z.Stasicka, "Reaction of the [Fe(CN)5NO]2- Complex with Biologically Relevant Tiols", New J. Chem., 26 (2002) 1495-1502
  • 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