Cooperative catalysis

Research group no. 20

Cooperative catalysis

Group leader

dr hab. Adam Kubas

Research topics

In the CoopCat group we aim to provide theoretical tools and concepts to be used in the growing field of cooperative catalysis that due to its borderline character require a unique holistic approach. We explore the synergy between theory and experiment: the use of high-level quantum chemical methods enables us to provide quantitative data of controllable accuracy that allow for an in silco design of efficient catalysts. Theoretical feedback is used our own experimental laboratory that is well suited to study various types of catalytic reactions, both homogeneous and heterogeneous.

Members

  • dr Magdalena Bonarowska 
  • mgr Ilona Goszewska
  • dr hab. Jacinto Sa, prof. IChF
  • dr Aleksandra Siklitckaia 
  • dr Małgorzata Zienkiewicz-Machnik
  • dr Dariusz Piekarski
  • dr Michał Kochman
  • Marcin Tomczyk – student stypendysta
  • Tomasz Bednarek – student stypendysta

Research

Embedding techniques in heterogeneous and enzymatic catalysis High-level QM methods in catalysis – quantitative theoretical catalysis Theoretical spectroscopy Chemistry of retinoids – theory and experiment Catalyst characterization – from surface to electronic structure of active centres X-ray spectroscopy (XAS, XES).

Publications

2021

Kubas, A.
How the Donor/Acceptor Spin States Affect the Electronic Couplings in Molecular Charge-Transfer Processes?
Journal of Chemical Theory and Computation, https://doi.org/10.1021/acs.jctc.1c00126



Siklitskaya, A., Gacka, E., Larowska, D., Mazurkiewicz-Pawlicka, M., Malolepszy, A., Stobiński, L., Marciniak, B., Lewandowska-Andrałojć, A., & Kubas, A.
Lerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins.
Scientific Reports, https://doi.org/10.1038/s41598-021-86880-1



Uygur, M., Kuhlmann, J. H., Pérez-Aguilar, M. del C., Piekarski, D. G., & García Mancheño, O.
Metal- and Additive-free C-H Oxygenation of Alkylarenes by Visible-light Photoredox Catalysis.
Green Chemistry, https://doi.org/10.1039/D1GC00463H



Blum, E., Zhang, J., Zaluski, J., Einstein, D. E., Korshin, E. E., Kubas, A., Gruzman, A., Tochtrop, G. P., Kiser, P. D., & Palczewski, K.
Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
Journal of Medicinal Chemistry, https://doi.org/10.1021/acs.jmedchem.1c00279



Pagacz-Kostrzewa, M., Kochman, M. A., Gul, W., & Wierzejewska, M.
Phototransformations of 2-aminonicotinic acid resolved with matrix isolation infrared spectroscopy and ab initio calculations.
Journal of Photochemistry and Photobiology A: Chemistry, https://doi.org/10.1016/j.jphotochem.2021.113187



Masternak, J., Zienkiewicz-Machnik, M., Łakomska, I., Hodorowicz, M., Kazimierczuk, K., Nosek, M., Majkowska-Młynarczyk, A., Wietrzyk, J., & Barszcz, B.
Synthesis and Structure of Novel Copper(II) Complexes with N,O- or N,N-Donors as Radical Scavengers and a Functional Model of the Active Sites in Metalloenzymes.
International Journal of Molecular Sciences, https://doi.org/10.3390/IJMS22147286

Cooperation

Outside of IPC PAS:

  • Prof. Jochen Blumberger, University College London (UCL), Department of Physics and Astronomy, London, United Kingdom
  • Prof. Stefan Bräse, Karlsruhe Institute of Technology (KIT), Institute of organic Chemistry and Institute of Toxicology and Genetics, Karlsruhe, Germany Priv.-Doz.
  • Dr Karin Fink, Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, Karlsruhe, Germany
  • Prof. Leticia González, University of Vienna, Institut für Theoretische Chemie, Vienna, Austria
  • Dr Anna Lewandowska-Adrałojć, Adam Mickiewicz University (AMU), Chemistry Dept., Poznań, Poland
  • Prof. Krzysztof Palczewski, University of California, Irvine (UCI), Irvine, USA
  • Dr József Pap, Hungarian Academy of Sciences Centre of Energy Research, Budapest, Hungary

Financing

2019 – 2023

National Science Centre of Poland, Sonata Bis 8 Project No. UMO- 2018/30/E/ST4/00004 CoopCat: developing theoretical tools and concepts to understand cooperative effects in catalysis. PI: Adam Kubas (PLN 1 454 260, ca. EUR 342 000) 

2016 – 2019

Ministry of Science and Higher Education of Poland, Fellowship for young and outstanding researchers for Adam Kubas, project number 093/STYP/11/2016 (PLN 194 000, ca. EUR 45 600) 

2016 – 2018

National Science Centre of Poland, Sonata Project No. UMO- 2015/17/D/ST4/00112 Iron-sulfur clusters as natural switches: consequences of the unique iron atom coordination at a molecular level. PI: Adam Kubas (PLN 272 380, ca. EUR 64 000)