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Uniwersytet Śląski w Katowicach

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Instytut Chemii

Zastosowania Metod Chemii Obliczeniowej

Lider zespołu: prof. dr hab. Maria Jaworska

Skład zespołu:

dr hab. Piotr Lodowski, prof. UŚ (Scopus, ORCID)


Tematyka badań zespołu:

Zastosowanie metod teoretycznych do wyznaczania właściwości kompleksów metali przejściowych. Struktura elektronowa, geometria i właściwości kompleksów bionieorganicznych. Obliczenia dla modeli enzymów zawierających metale przejściowe. Kompleksy metali z tlenkiem azotu i tlenkiem węgla. Wyznaczanie metodami teoretycznymi widm elektronowych. Badanie metodami teoretycznymi modeli pochodnych witaminy B12. Kompleksy metali z porfirynami. Badanie metodami kwantowochemicznymi modeli enzymów dehydrogenazy tlenku węgla. Wyznaczanie energii i struktury stanów wzbudzonych związków metaloorganicznych i organicznych w celu interpretacji ich fotofizyki i fotochemii.


Wybrane publikacje:

  • Kurpanik, A., Matussek, M., Lodowski, P., Szafraniec-Gorol, G., Krompiec, M., Krompiec, S. Diels-Alder Cycloaddition to the Bay Region of Perylene and Its Derivatives as an Attractive Strategy for PAH Core Expansion: Theoretical and Practical Aspects (2020) Molecules (Basel, Switzerland), 25 (22), . DOI: 10.3390/molecules25225373
  • Kurpanik, A., Matussek, M., Szafraniec-Gorol, G., Filapek, M., Lodowski, P., Marcol-Szumilas, B., Ignasiak, W., Małecki, J.G., Machura, B., Małecka, M., Danikiewicz, W., Pawlus, S., Krompiec, S. APEX Strategy Represented by Diels–Alder Cycloadditions—New Opportunities for the Syntheses of Functionalised PAHs (2020) Chemistry – A European Journal, 26 (53), pp. 12150-12157. DOI: 10.1002/chem.202001327
  • Grzybowska, K., Grzybowski, A., Knapik-Kowalczuk, J., Chmiel, K., Woyna-Orlewicz, K., Szafraniec-Szczȩsny, J., Antosik-Rogóż, A., Jachowicz, R., Kowalska-Szojda, K., Lodowski, P., Paluch, M. Molecular Dynamics and Physical Stability of Ibuprofen in Binary Mixtures with an Acetylated Derivative of Maltose (2020) Molecular Pharmaceutics, 17 (8), pp. 3087-3105. DOI: 10.1021/acs.molpharmaceut.0c00517
  • Toda, M.J., Mamun, A.A., Lodowski, P., Kozlowski, P.M. Why is CarH photolytically active in comparison to other B12-dependent enzymes? (2020) Journal of Photochemistry and Photobiology B: Biology, 209, art. no. 111919, . DOI: 10.1016/j.jphotobiol.2020.111919
  • Ghosh, A.P., Lodowski, P., Bazarganpour, A., Leks, M., Kozlowski, P.M.
  • Aerobic photolysis of methylcobalamin: Structural and electronic properties of the Cbl-O-O-CH3 intermediate (2020) Dalton Transactions, 49 (13), pp. 4114-4124. DOI: 10.1039/c9dt03740c
  • Szczepańska, M., Lodowski, P., Jaworska, M. Electronic excited states and luminescence properties of palladium(II)corrin complex (2020) Journal of Photochemistry and Photobiology A: Chemistry, 389, art. no. 112226, . DOI: 10.1016/j.jphotochem.2019.112226
  • Ghosh, A.P., Lodowski, P., Chmielowska, A., Jaworska, M., Kozlowski, P.M. Elucidating the mechanism of cob(I)alamin mediated methylation reactions by alkyl halides: SN2 or radical mechanism? (2019) Journal of Catalysis, 376, pp. 32-43. DOI: 10.1016/j.jcat.2019.06.036
  • Toda, M.J., Lodowski, P., Mamun, A.A., Jaworska, M., Kozlowski, P.M. Photolytic properties of the biologically active forms of vitamin B12 (2019) Coordination Chemistry Reviews, 385, pp. 20-43. DOI: 10.1016/j.ccr.2018.12.017
  • Mamun, A.A., Toda, M.J., Lodowski, P., Kozlowski, P.M. Photolytic Cleavage of Co-C Bond in Coenzyme B 12 -Dependent Glutamate Mutase (2019) Journal of Physical Chemistry B, 123 (12), pp. 2585-2598. DOI: 10.1021/acs.jpcb.8b07547
  • Ghosh, A.P., Mamun, A.A., Lodowski, P., Jaworska, M., Kozlowski, P.M. Mechanism of the photo-induced activation of Co–C bond in methylcobalamin-dependent methionine synthase (2018) Journal of Photochemistry and Photobiology B: Biology, 189, pp. 306- DOI: 10.1016/j.jphotobiol.2018.09.015
  • Klemens, T., Świtlicka, A., Szlapa-Kula, A., Krompiec, S., Lodowski, P., Chrobok, A., Godlewska, M., Kotowicz, S., Siwy, M., Bednarczyk, K., Libera, M., Maćkowski, S., Pędziński, T., Schab-Balcerzak, E., Machura, B. Experimental and computational exploration of photophysical and electroluminescent properties of modified 2,2′:6′,2″-terpyridine, 2,6-di(thiazol-2-yl)pyridine and 2,6-di(pyrazin-2-yl)pyridine ligands and their Re(I) complexes (2018) Applied Organometallic Chemistry, 32 (12), art. no. e4611, . DOI: 10.1002/aoc.4611
  • Wiley, T.E., Miller, N.A., Miller, W.R., Sofferman, D.L., Lodowski, P., Toda, M.J., Jaworska, M., Kozlowski, P.M., Sension, R.J. Off to the Races: Comparison of Excited State Dynamics in Vitamin B12 Derivatives Hydroxocobalamin and Aquocobalamin (2018) Journal of Physical Chemistry A, 122 (33), pp. 6693-6703. DOI: 10.1021/acs.jpca.8b06103
  • Mamun, A.A., Toda, M.J., Lodowski, P., Jaworska, M., Kozlowski, P.M. Mechanism of Light Induced Radical Pair Formation in Coenzyme B12-Dependent Ethanolamine Ammonia-Lyase (2018) ACS Catalysis, 8 (8), pp. 7164-7178. DOI: 10.1021/acscatal.8b00120
  • Lodowski, P., Toda, M.J., Ciura, K., Jaworska, M., Kozlowski, P.M. Photolytic Properties of Antivitamins B12 (2018) Inorganic Chemistry, 57 (13), pp. 7838-7850. DOI: 10.1021/acs.inorgchem.8b00956
  • Lodowski, P., Maślankiewicz, M.J., Jaworska, M., Żur, L., Pisarski, W.A. Electronic spectra and fluorescence of dithiinodiquinoline compounds. An experimental and theoretical study (2018) Journal of Luminescence, 197, pp. 7-17. DOI: 10.1016/j.jlumin.2017.12.059
  • Marczak, W., Varfolomeev, M.A., Rakipov, I.T., Lodowski, P., Kowalska-Szojda, K., Łȩz̀niak, M., Almásy, L., Len, A. Molecular Aggregation in Binary Mixtures of Pyrrolidine, N-Methylpyrrolidine, Piperidine, and N-Methylpiperidine with Water: Thermodynamic, SANS, and Theoretical Studies (2017) Journal of Physical Chemistry B, 121 (14), pp. 3070-3086. DOI: 10.1021/acs.jpcb.6b10262
  • Lodowski, P., Ciura, K., Toda, M.J., Jaworska, M., Kozlowski, P.M. Photodissociation of ethylphenylcobalamin antivitamin B12 (2017) Physical Chemistry Chemical Physics, 19 (45), pp. 30310-30315. DOI: 10.1039/c7cp06589b
  • Andruniów, T., Lodowski, P., Garabato, B.D., Jaworska, M., Kozlowski, P.M. The role of spin-orbit coupling in the photolysis of methylcobalamin (2016) Journal of Chemical Physics, 144 (12), art. no. 124305. DOI: 10.1063/1.4943184
  • Wojnarowska, Z., Knapik, J., Rams-Baron, M., Jedrzejowska, A., Paczkowska, M., Krause, A., Cielecka-Piontek, J., Jaworska, M., Lodowski, P., Paluch, M.Amorphous Protic Ionic Systems as Promising Active Pharmaceutical Ingredients: The Case of the Sumatriptan Succinate Drug (2016) Molecular Pharmaceutics, 13 (3), pp. 1111-1122. DOI: 10.1021/acs.molpharmaceut.5b00911
  • Wiley, T.E., Miller, W.R., Miller, N.A., Sension, R.J., Lodowski, P., Jaworska, M., Kozlowski, P.M. Photostability of Hydroxocobalamin: Ultrafast Excited State Dynamics and Computational Studies (2016) Journal of Physical Chemistry Letters, 7 (1), pp. 143-147. DOI: 10.1021/acs.jpclett.5b02333
  • Garabato, B.D., Lodowski, P., Jaworska, M., Kozlowski, P.M. Mechanism of Co-C photodissociation in adenosylcobalamin (2016) Physical Chemistry Chemical Physics, 18 (28), pp. 19070-19082. DOI: 10.1039/c6cp02136k
  • Kozlowski, P.M., Garabato, B.D., Lodowski, P., Jaworska, M. Photolytic properties of cobalamins: A theoretical perspective (2016) Dalton Transactions, 45 (11), pp. 4457-4470. DOI: 10.1039/c5dt04286k
  • Garabato, B.D., Kumar, N., Lodowski, P., Jaworska, M., Kozlowski, P.M. Electronically excited states of cob(II)alamin: Insights from CASSCF/XMCQDPT2 and TD-DFT calculations (2016) Physical Chemistry Chemical Physics, 18 (6), pp. 4513-4526. DOI: 10.1039/c5cp06439b
  • Klemens, T., Świtlicka-Olszewska, A., Machura, B., Grucela, M., Schab-Balcerzak, E., Smolarek, K., Mackowski, S., Szlapa, A., Kula, S., Krompiec, S., Lodowski, P., Chrobok, A. Rhenium(i) terpyridine complexes-synthesis, photophysical properties and application in organic light emitting devices (2016) Dalton Transactions, 45 (4), pp. 1746-1762. DOI: 10.1039/c5dt04093k
  • Klemens, T., Świtlicka-Olszewska, A., Machura, B., Grucela, M., Janeczek, H., Schab-Balcerzak, E., Szlapa, A., Kula, S., Krompiec, S., Smolarek, K., Kowalska, D., Mackowski, S., Erfurt, K., Lodowski, P. Synthesis, photophysical properties and application in organic light emitting devices of rhenium(i) carbonyls incorporating functionalized 2,2′:6′,2′′-terpyridines (2016) RSC Advances, 6 (61), pp. 56335-56352. DOI: 10.1039/c6ra08981j
  • Varfolomeev, M.A., Rakipov, I.T., Solomonov, B.N., Lodowski, P., Marczak, W. Positive and Negative Contributions in the Solvation Enthalpy due to Specific Interactions in Binary Mixtures of C1-C4 n -Alkanols and Chloroform with Butan-2-one(2015) Journal of Physical Chemistry B, 119 (25), pp. 8125-8134. DOI: 10.1021/acs.jpcb.5b03811

 

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