Profil pracownika

Prof. dr hab. Ewa Brocławik

Pracownik IKiFP PAN od: 1975

Pokój: 234

Telefon: +48 12 6632 023

Telefon: +48 12 6395 158

http://broclawi@chemia.uj.edu.pl

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

Tematyka badawcza:

- Badania teoretyczne nad centrami o aktywności katalitycznej.

Metodyka:

- metody chemii kwantowej: DFT, TDDFT, CASPT2
- Obliczenia struktury, energii i własności elektronowych metodami chemii kwantowej (DFT, CASSCF, CASPT2) oraz metodami hybrydowymi QM/MM

Dalsze informacje:

- (2002) Profesor, Instytut Katalizy i Fizykochemii Powierzchni PAN, Kraków
- (1991) Habilitacja, Wydział Chemii Uniwersytetu Jagiellońskiego Kraków
- (1974) Doktorat, Wydział Chemii Uniwersytetu Jagiellońskiego Kraków
- (1971) Magisterium z Fizyki, Wydział Fizyki Uniwersytetu Jagiellońskiego Kraków
- (1969) Magisterium z Chemii, Wydział Chemii Uniwersytetu Jagiellońskiego Kraków

Staże zagraniczne

- 1977, 1980/81 - Canada, Kingston, Queen's University
- 1987 - Germany, Free University in Berlin
- 1990 - Sweden, Lund, Lund University
- 1991/92 - Canada, Montreal, Montreal University
- 1994 - Italy, Milan, Milano University
- 1994/95, 2004/2005 - Japan, Tohoku, Tohoku University

2016

  • Adam Stępniewski, Mariusz Radoń, Kinga Góra-Marek, Ewa Broclawik, "Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the CoII–NO bond", Physical Chemistry Chemical Physics, 18 (2016) 3716 – 3729
  • Mariusz Radoń, Katarzyna Gąssowska, Janusz Szklarzewicz, Ewa Broclawik, "Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects", Chem. Theory Comput., 12 (2016) 1592-1605

2014

  • Anna Wójcik, Ewa Broclawik, Per E.M. Siegbahn, Marcus Lundberg, Graham Moran,Tomasz Borowski, "The role of substrate positioning in the catalytic reaction of 4-hydroxyphenylpyruvate dioxygenase – a QM/MM study", J. Am. Chem. Soc., 136 (2014) 14472-14485
  • Tomasz Borowski, Ewa Broclawik, "Bioinorganic Reaction Mechanisms – Quantum Chemistry Approach", (Eds. A. Liwo), Springer-Verlag, Berlin, Heidelberg 2014, , 783–808, [978-3-642-28553-0]
  • Mariusz Radoń, Ewa Broclawik, "Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures", (Eds. A. Liwo), Springer-Verlag, Berlin Heidelberg 2014, , 711–782, [978-3-642-28553-0]

2013

  • A. Miłaczewska, E. Broclawik, T. Borowski, "On the catalytic mechanism of (S)-2-hydroxypropylphosphonic acid epoxidase (HppE). A Hybrid DFT Study.", Chemistry - A European Journal, 19 (2013) 771-781

2012

  • A. Wójcik, E. Broclawik, P.E.M. Siegbahn, T. Borowski, "Mechanism of benzylic hydroxylation by 4-Hydroxymandelate synthase. A computational study.", Biochemistry, 51 (2012) 9570-9580

2011

  • A. Wójcik, T. Borowski, E. Brocławik, "The mechanism of the reaction of intradiol dioxygenase with hydroperoxy probe. A DFT study", Cat. Today, (2011) 207-216
  • E. Broclawik, J. Załucka, P. Kozyra, M. Mitoraj, J. Datka, "Formaldehyde activation by Cu(I) and Ag(I) sites in ZSM-5: ETS-NOCV analysis of charge transfer processes", Catalysis Today, 169 (2011) 45-51
  • M. Radoń, E. Broclawik, K. Pierloot, "DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?", J. Chem. Theory Comput., 7 (2011) 898-908
  • M. Radoń, E. Broclawik, "Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation", J. Phys. Chem. A, 115 (2011) 11761-11774

2010

  • E. Broclawik, J. Zalucka, P. Kozyra, M. Mitoraj, J. Datka, "New Insights into Charge Flow Processes and Their Impact on the Activation of Ethene and Ethyne by Cu(I) and Ag(I) Sites in MFI", J. Phys. Chem. C, 114 (2010) 9808-9816
  • P. Rejmak, M. Mitoraj, E. Broclawik, "Electronic view on ethene adsorption in Cu(I) exchanged zeolites", Phys. Chem. Chem. Phys., 12 (2010) 2321-2330
  • M. Radon, E. Broclawik, K. Pierloot, "Electronic Structure of Selected {FeNO}(7) Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study", J. Phys. Chem. B, 114  (2010) 1518-1528  
  • P. P. Romańczyk, K. Noga, A. J. Włodarczyk, W. Nitek, E. Broclawik, "Torsionally Controlled Electronic Coupling in Mixed-Valence Oxodimolybdenum Nitrosyl Scorpionates - a DFT Study", Inorg. Chem., 49 (2010) 7676-7684
  • B. Trzewik, T. Seidler, E. Broclawik, K. Stadnicka, "Mechanisms of reactions conducted on alpha-amido-alpha-aminonitrones, determined based on the structures of their crystalline products and DFT calculations", New J. Chem., 34 (2010) 2220-2228
  • E. Broclawik, M. Mitoraj, P. Rejmak, A. Michalak, "From Electron Density Flow Towards Activation: Metal Sites in Zeolites from the Combined Extened Transition State (ETS) Method and the Natural Orbitals for Chemical Valence (NOCV) Perspective", Handbook of Inorganic Chemistry Research, (2010)
  • E. Broclawik, L. Uvarova, "Particles of Biomedical Relevance and Their Interactions: A Classical and Quantum Mechanistic Approach to a Theoretical Description", Nanoparticles in medicine and environment, (2010)

2009

  • M.Radoń, M.Srebro, E.Brocławik "Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study", J. Chem. Theory Comput., 5 (2009) 1237-1244
  • A.R. Shaikh, R. Sahnoun E. Broclawik, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C.A. Del Carpio, A. Miyamoto, "Quantum chemical studies for oxidation of morpholine by Cytochrome P450", J. Inorg. Biochem., 103 (2009) 20-27
  • M. Radon, M. Srebro, E. Broclawik, "Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study", J. Chem. Theory Comput., 5 (2009) 1237–1244

2008

  • E.Banach, P.Kozyra, P.Rejmak, E.Brocławik, J.Datka "Cobalt Cationic Sites in Ferrierites: QM/MM Modeling", Catal. Today, 137 (2008) 493-497
  • A.Góra, E.Brocławik "Mechanism of Hydrogen Abstraction by O- Species in Oxidative Dehydrogenation of Early Alkanes: Propane, Ethane and Methane. Model Theoretical DFT Study", Polish J. Chem., 82 (2008) 1779-1791
  • P.Kozyra, J.Załucka, M.Mitoraj, E.Brocławik, J.Datka "From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling", Catal. Lett., 126 (2008) 241-246
  • K.Kwapień, E.Brocławik "Interaction of FeO+ Cation with Benzene, Aniline, and 3-Methylaniline: DFT Study of Oxygen Insertion Mechanism", Int. J. Quantum Chem., 108 (2008) 2016-2022
  • K.Noga, P.P.Romańczyk, A.J.Włodarczyk, E.Brocławik "Theoretical Modeling of Electrochemical Interactions in Bimetallic Molybdenum Nitrosyl Complexes Incorporating Saturated Bridges", Polyhedron, 27 (2008) 2819-2824
  • P.Rejmak, E.Brocławik, M.Radoń, K.Góra-Marek, J.Datka "Nitrogen Monoxide Interaction with Cu(I) Sites in X and Y Zeolites: Quantum Chemical Calculations and IR Studies", J. Phys. Chem. C, 112 (2008) 17998-18010
  • A.R.Shaikh, R.Sahnoun, E.Brocławik, M.Koyama, H.Tsuboi, N.Hatakeyama, A.Endou, H.Tabaka, M.Kubo, C.A.del Carpio, A.Miyamoto "Quantum Chemical Studies for Oxidation of Morpholine by Cytochrome P450", J. Inorg. Biochem., (2008) (available on-line)
  • J.Załucka, P.Kozyra, M.Mitoraj, E.Brocławik, J.Datka "Cu+, Ag+ and Na+ Cationic Sites in ZSM-5 Interacting with Benzene: DFT Modeling", Polish J. Chem., 82 (2008) 1801-1808

2007

  • E. Brocławik, M. Radoń "Peculiarities of the Electronic Structure of Cytochrome P450 Compound I: CASPT2 and DFT Modeling", J. Chem. Theory Comput., 3 (2007) 728-734
  • M. Ismael, C. A. Del Carpio, A. R. Shaikh, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, E. Brocławik, A. Miyamoto "A DFT Study of the Heme Role in the N-Demethylation of Theophylline Mediated by Compound I of Cytochrome P450", Mater. Trans., 48 (2007) 730-734
  • Q. Pei, C. A. Del Carpio, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Brocławik, K. Nishijima, T. Terasaki, A. Miyamoto "Theoretical Study on the ATP Hydrolysis Mechanism of HisP Protein, the ATP-Binding Subunit of ABC Transporter", Mater. Trans., 48 (2007) 735-739
  • A. R. Shaikh, E. Brocławik, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C A. Del Carpio, A. Miyamoto "Oxidation Mechanism for the Metabolism of (S)-N-[1-(3-Morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on Oxyferryl Active Site in CYP3A4 Enzyme: DFT Modeling", J. Mol. Model., 13 (2007) 851-860
  • A. R. Shaikh, C. A. Del Carpio, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, E. Brocławik, A. Miyamoto "Does Metabolism of (S)-N-[1-(3-Morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide Occur at the Morpholine Ring? Quantum Mechanical and Molecular Dynamics Studies", Mater. Trans., 48 (2007) 740-74
  • T. Borowski, S. de Marothy, E. Broclawik, C.J. Schofield, P.E.M. Siegbahn, "Mechanism for Cyclization Reaction by Clavaminic Acid Synthase. Insights from Modeling Studies", Biochemistry, 46 (2007) 3682-3691

2006

  • T. Borowski, E. Brocławik, C. J. Schofield, P. E. M. Siegbahn "Epimerization and Desaturation by Carbapenem Synthase (CarC). A Hybrid DFT Study", J. Comput. Chem., 27 (2006) 740-748
  • E. Brocławik, A. Góra, P. Liguziński, P. Petelenz, H. A. Witek "Quantum Chemical Modeling of Electrochromism of Tungsten Oxide Films", J. Chem. Phys., 124 (2006) 054709
  • E. Brocławik, P. Rejmak, P. Kozyra, J. Datka "DFT Quantum Chemical Modeling of the Interaction of Alkenes with Cu+ Sites in Zeolites", Catal. Today, 114 (2006) 162-168
  • E. Brocławik, A. R. Shaikh, Q. Pei, K. Chiba, Y. Sasaki, H. Tsuboi, M. Koyama, M. Kubo, K. Akutsu, M. Hirota, M. Kitada, H. Hirata, A. Miyamoto "Model First Principles Molecular Dynamics Study on the Fate of Vibrationally Excited States in Liquid Water", Mol. Phys., 104 (2006): 2093-2100
  • M. Koyama, K. Bada, K. Sasaki, H. Tsuboi, A. Endou, M. Kubo, C. A. Del Carpio, E. Brocławik, A. Miyamoto "First Pprinciples Study on Proton Dissociation Properties of Fluorocarbon- and Hydrocarbon-based Membranes in Low Humidity Conditions", J. Phys. Chem. B, 110 (2006) 17872-17877
  • T. Masuda, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Brocławik, A. Miyamoto "Development of Hybrid Tight-binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation into Preamorphized Silicon Substrate", Jpn. J. Appl. Phys., 45 (2006) 2970-2974
  • A. R. Shaik, E. Brocławik, M. Ismael, H. Tsuboi, M. Koyama, M. Kubo, C. A. Del Carpio, A. Miyamoto "Hyperconjugation with Lone Pair of Morpholine Nitrogen Stabilizes Transition State for Phenyl Hydroxylation in CYP3A4 Metabolism of (S)-N-[1-(3-Morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide", Chem. Phys. Lett., 419 (2006) 523-527
  • A. R. Shaikh, M. Ismael, C. A. Del Carpio, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Brocławik, A. Miyamoto "Three-dimensional Quantitative Structure-activity Relationship (3 D-QSAR) and Docking Studies on (Benzothiazole-2-yl) Aacetonitrile Derivatives as c-Jun N-Terminal Kinase-3 (JNK3) Inhibitors", Bioorg. Med. Chem. Lett., 16 (2006) 5917-5925

2005

  • E. Brocławik, A. Góra, P. Liguziński, P. Petelenz, M. Slawik "Quantum Chemical Modelling of the Process of Lithium Insertion into WO3 Films", Catal. Today, 101-102 (2005) 155-162
  • E. Brocławik, P. Kozyra, J. Datka "IR Studies and DFT Quantum Chemical Calculations Concerning Interaction of Some Organic Molecules with Cu+ Sites in Zeolites", Compt. Rend. Chim., 8 (2005) 491-508
  • M. Elanany, M. Koyama, M. Kubo, E. Brocławik, A. Miyamoto "Periodic Density Functional Investigation of Lewis Acidic Sites in Zeolites: Relative Strength Order as Revealed from NH3 Adsorption", Appl. Surf. Sci., 246 (2005) 96-101
  • S. A. Rajjak, E. Brocławik, M. Ismael, H. Tsuboi, M. Koyama, M. Kubo, C. A. Del Carpio, A. Miyamoto "Hyperconjugation with Lone Pair of Morpholine Nitrogen Stabilizes Transition State for Arene Hydroxylation in CYP3A4 Metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl)ethyl]-3-phenylarcylamide", Chem. Phys. Lett., 419 (2005) 523-527
  • H. Tsuboi, A. Hasagawa, H. Iga, K. Sasata, T. Masuda, M. Koyama, M. Kubo, E. Brocławik, H. Yabuhara, A. Miyamoto "Tight-binding Quantum Chemical Molecular Dynamics Study on Depth Profile Prediction in Low Energy Boron Implantation Process", Japan J. Appl. Phys., 44 (2005) 2288-2293

2004

  • T.Borowski, W.Szczepanik, M.Chruszcz, E.Brocławik "First Principle Calculations for the Active Centres in Vanadium-Containing Chloroperoxidase and its Functional Models: Geometrical and Spectral Properties", Int. J. Quantum Chem., 99 (2004) 864-875
  • E.Brocławik, A. Góra "Theoretical Estimation of Acid-Base Properties of Lewis and Bronsted Centres at the V-W-O Catalyst Surface: Water Molecule as the Probe in DFT Calculations", J. Mol. Catal. A, 215 (2004) 187-193
  • J.Datka, E.Brocławik, P.Kozyra, E.Kukulska-Zając, D.Bartula, M.Szutiak "The Activation of C=C Bond in Alkenes by Cu+ Ions in Zeolites: IR, TPD-IR Studies and DFT Calculations", Stud. Surf. Sci. Catal., 154C (2004) 2151-2156

2003

  • T. Borowski, E. Brocławik "Catalytic Reaction Mechanism of Lipoxygenase. A Density Functional Theory Study", J. Phys. Chem. B, 107 (2003) 4639-4646
  • P. Pietrzyk, W. Piskorz, Z. Sojka, E. Brocławik " Molecular Structure, Spin Density Distribution, and Hyperfine Coupling Constants of the 1 {CuNO}11 Adduct in the ZSM-5 Zeolite: DFT Calculations and Comparison with EPR Data", J. Phys. Chem. B, 107 (2003) 6105-6113
  • E. Brocławik, K. Brocławik "Meeting Walter Kohn", in: "Walter Kohn: Personal Stories and Anecdotes", (eds. M. Scheffler, P. Weinberger), Springer-Verlag, Berlin, Heidelberg, New York 2003, p.26-30
  • E. Brocławik, J. Datka, B. Gil and P. Kozyra "Molecular Modelling of Copper Sites in ZSM-5: DFT and IR Studies on the Nature of Cu2+ and Cu+ Centres and Their Interaction with NO", in: "Metal-Ligand Interactions" (eds. N. Russo, D. R. Salahub, M. Witko), Kluwer Academic Publishers, Dordrecht 2003, p.371-384

2002

  • E.Brocławik, J.Datka, B.Gil, P.Kozyra, "Why Cu+ in ZSM-5 Framework is Active in DENOX Reaction - Quantum Chemical Calculations and IR Studies", Catal.Today, 2736 (2002) 1-5
  • E.Brocławik, J.Datka, B.Gil, P.Kozyra, "Nature of Copper Active Sites in CuZSM-5: Theory and Experiment", Int. J. Mol. Sci., 3 (2002) 435-444
  • E.Brocławik, J.Datka, B.Gil, P. Kozyra, "DFT and IR Studies on Copper Sites in CuZSM-5: Structure-Redox Conditions - Denox Activity Relationship", Stud. Surf. Sci. Catal., 142 (2002) 1971-1977.
  • E.Brocławik, M.Łabanowska, A.Jurkiewicz, "EPR and Quantum Chemical Studies on Structural Changes in MoO3 upon Reduction", Bull. Pol. Acad. Sci., Chem., 50 (2002) 359-371
  • P.Pietrzyk, Z.Sojka, B.Gil, J.Datka, E.Brocławik, "Speciation and Structure of Cobalt Carbonyl and Nitrosyl Adducts in ZSM-5 Zeolite Investigated by EPR, IR and DFT Techniques", Stud. Surf. Sci. Catal., 142 (2002) 453-460