research teaching

Book chapters

  1. Mariusz Radoń "Toward accurate spin-state energetics of transition metal complexes" in: Adv. Inorg. Chem., vol. 73, pp. 221–264 "Computational Chemistry" (R. van Eldik and R. Puchta Eds.), Academic Press 2019, doi: 10.1016/bs.adioch.2018.10.001.
  2. Mariusz Radoń, Ewa Broclawik "Electronic properties of iron sites and their active forms in porphyrin-type architectures” in: A. Liwo (ed.) Computational methods to study the structure and dynamics of biomolecules and biomolecular processes – from bioinformatics to molecular quantum mechanics, Springer, 2014 | ISBN-10: 3642285538 | ISBN-13: 978-3642285530 | DOI: 10.1007/978-3-642-28554-7_21

Papers in peer-reviewed journals

  1. Maria Oszajca*, Gabriela Drabik, Mariusz Radoń*, Alicja Franke, Rudi van Eldik, and Grażyna Stochel* "Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence" Inorg. Chem., 2021, DOI: 10.1021/acs.inorgchem.1c00933

  2. Ewa Broclawik, Paweł Kozyra, Mariusz Mitoraj, Mariusz Radoń, Paweł Rejmak "Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling" Molecules, 2021, 26, 1511

  3. Piotr Pietrzyk, Kinga Góra-Marek, Tomasz Mazur, Bartosz Mozgawa, Mariusz Radoń, Mario Chiesa, Zhen Zhao, Zbigniew Sojka, "Structure and mechanistic relevance of Ni2+–NO adduct in model HC SCR reaction over NiZSM-5 catalyst – Insights from standard and correlation EPR and IR spectroscopic studies corroborated by molecular modeling", J. Catal., 2021, 394, 206–219

  4. Gabriela Drabik, Janusz Szklarzewicz, Mariusz Radoń "Spin–state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?" Phys. Chem. Chem. Phys., 2021, 23, 151–172. Highlighted as 2021 PCCP HOT article

  5. Maciej Hodorowicz, Janusz Szklarzewicz, Mariusz Radoń, Anna Jurowska "Heptacoordinated W(IV) Cyanido Supramolecular Complex Trapped by Photolysis of a [W(CN)6(bpy)]2-/Zn2+ System" Cryst. Growth Des., 2020, 20, 7742–7749
  6. Mariusz Radoń "Benchmarking quantum chemistry methods for spin–state energetics of iron complexes against quantitative experimental data" Phys. Chem. Chem. Phys., 2019, 21, 4854–4870. Highlighted as 2019 PCCP HOT article

  7. Mariusz Radoń, Gabriela Drabik "Spin States and Other Ligand–Field States of Aqua Complexes Revisited with Multireference Ab Initio Calculations Including Solvation Effects" J. Chem. Theory Comput, 2018, 14, 4010–4027.

  8. Ewa Broclawik, Kinga Góra-Marek, M. Radoń, T. Bučko, A. Stępniewski "The dependence on ammonia pretreatment of N–O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study" J. Mol. Model., 2017, 23, 160.

  9. 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" J. Chem. Theory Comput., 2016,12, 1592–1605.

  10. Anna Wójcik, Mariusz Radoń, Tomasz Borowski "Mechanism of O2 Activation by α-Ketoglutarate Dependent Oxygenases Revisited. A Quantum Chemical Study" J. Phys. Chem. A, 2016, 120, 1261–1274.

  11. Adam Stępniewski, Mariusz Radoń, Kinga Góra-Marek, Ewa Brocławik "Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the CoII–NO bond" Phys. Chem. Chem. Phys., 2016, 18, 3716–3729.

  12. Mariusz Radoń "Role of Spin States in Nitric Oxide Binding to Cobalt(II) and Manganese(II) Porphyrins. Is Tighter Binding Always Stronger?" Inorg. Chem., 2015, 54, 5634–5645 .

  13. Mariusz Radoń, Pawel Rejmak, Magdalena Fitta, Maria Bałanda, Janusz Szklarzewicz
    "How can [MoIV(CN)6]2–, an apparently octahedral (d)2 complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements"
    Phys. Chem. Chem. Phys., 2015, 17, 14890–14902.

  14. Kinga Góra-Marek, Adam Stępniewski, Mariusz Radoń, Ewa Brocławik "Ammonia-modified Co(II) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexes" Phys. Chem. Chem. Phys, 2014, 16, 24089–24098.

  15. Mariusz Radoń "Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations" J. Chem. Theory Comput., 2014, 10, 2306–2321.

  16. Piotr P. Romańczyk, Grzegorz Rotko, Klemens Noga, Mariusz Radoń, Gleb Andryianau, Stefan S. Kurek "The effect of C−H···O bonding and Cl···π interactions in electrocatalytic dehalogenation of C2 chlorides containing an acidic hydrogen" Electrochim. Acta, 2014, 140, 497–504.

  17. Mariusz Radoń "Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes" Phys. Chem. Chem. Phys., 2014 16, 14479–14488.

  18. Ewa Brocławik, Adam Stępniewski, Mariusz Radoń "Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: Spin and electron transfer in FeII—NO bond" J. Inorg. Biochem., 2014, 136, 147–153 .

  19. Piotr Zabierowski, Janusz Szklarzewicz, Mariusz Radoń, Wojciech Nitek "One-Pot Synthesis of V(IV)/V(V) Mixed-Valence Tetrametallate Core V4N2O14 Cluster: A New Member of Polyoxometallate Family" Inorg. Chem. Commun., 2014, 41, 72–75.

  20. Janusz Szklarzewicz, Michael Skaisgirski, Patrycja Paciorek, Katarzyna Kurpiewska, Piotr Zabierowski, Mariusz Radoń "Mo(IV) and W(IV) cyanido complexes with Schiff bases. Synthesis, X-ray single crystal structures, physicochemical properties and quantum chemical calculations" Polyhedron 2014, 68, 112–121 | DOI: 10.1016/j.poly.2013.07.030

  21. Piotr P. Romańczyk, Mariusz Radoń, Klemens Noga, Stefan S. Kurek
    "Autocatalytic cathodic dehalogenation triggered by dissociative electron transfer through C-H...O hydrogen bond" Phys. Chem. Chem. Phys. 2013, 115, 17522–17536 | DOI: 10.1039/C3CP52933A

  22. Piotr P. Romańczyk, Klemens Noga, Mariusz Radoń, Grzegorz Rotko, Stefan S. Kurek
    "On the role of noncovalent interactions in electrocatalysis. Two cases of mediated reductive dehalogenation" Electrochimica Acta 2013, 110, 619–627 | DOI: 10.1016/j.electacta.2013.05.006

  23. M. Radoń, P. Kozyra, A. Stępnieski, J. Datka, E. Broclawik "Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO: spin- and orbital-resolved Cu–NO electron transfer" Canad. J. Chem., 2013 | DOI: 10.1139/cjc-2012-0536
  24. Paweł Kozyra, Mariusz Radoń, Jerzy Datka, Ewa Broclawik: "On the nature of spin- and orbital-resolved Cu+–NO charge transfer in the gas phase and at Cu(I) sites in zeolites" Struct. Chem., 2012, 23, 1349–1356 | DOI: 10.1007/s11224-012-0050-y

  25. Mariusz Radoń, Ewa Brocławik: "Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation" J. Phys. Chem. A, 2011, 115(42), 11761–11774 | DOI: 10.1021/jp204394v

  26. Mariusz Radoń, Ewa Brocławik, Kristine Pierloot: "DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?" J.Chem. Theory Comput, 2011, 7, 898–908 | DOI:10.1021/ct1006168

  27. Pietrzyk, P.; Srebro, M.; Radoń, M.; Sojka, Z.; Michalak, A.: “Spin Ground State and Magnetic Properties of Cobalt(II) — Relativistic DFT Calculations Guided by EPR Measurements of Bis(2,4-acetylacetonate)cobalt(II)-Based Complexes”
    J. Phys. Chem A 2011, 115, 2316–2324 | DOI: 10.1021/jp109524t

  28. Tomasz Borowski, Holger Noack, Mariusz Radoń, Konrad Zych, and Per E.M. Siegbahn: "Mechanism of Selective Halogenation by SyrB2: A Computational Study" J. Am. Chem. Soc. 2010, 132, 12887–12898 | DOI:10.1021/ja101877a

  29. Mariusz Radoń, Ewa Brocławik, Kristine Pierloot: "Electronic Structure of Selected {FeNO}7 Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study" J. Chem. Phys B., 2010, 114, 1518–1528 | DOI:10.1021/jp910220r

  30. Steven Vancoillie, Hailiang Zhao, Mariusz Radoń, and Kristine Pierloot: "Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models" J. Chem. Theory Comput., 2010, 6, 576–572 | DOI:10.1021/ct900567c

  31. Mariusz Radoń, Monika Srebro, Ewa Brocławik: "Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study" J. Chem. Theory Comput., 2009, 5, 1237–1244 | DOI:10.1021/ct800571y

  32. Mariusz Radoń, Kristine Pierloot: "Binding of CO, NO, and O2 to Heme by Density Functional and Multireference Ab Initio Calculations" J. Phys. Chem. A, 2008, 112, 11824–11832 | DOI:10.1021/jp806075b

  33. P. Rejmak, E. Brocławik, K. Góra-Marek, M. Radoń, J. Datka: "Nitrogen monoxide interaction with Cu(I) sites in zeolites X and Y: quantum chemical calculations and IR studies" J. Phys. Chem. C, 2008, 112, 17998–18010. DOI:10.1021/jp8042686

  34. M. Radoń: "On the Properties of Natural Orbitals for Chemical Valence"
    Theor. Chem. Acc., 2008, 120, 337–339. DOI:10.1007/s00214-008-0428-5

  35. Mariusz Radoń, Ewa Brocławik: "Peculiarities of the Electronic Structure of Cytochrome P450 Compound I: CASPT2 and DFT Modeling" J. Chem. Theory Comput., 2007, 3, 728–734. DOI:10.1021/ct600363a

Conference talks

Selected posters


Seminars & lectures

Other research projects

SMP annual individual projects (Polish: Prace roczne SMP)

(tutor: prof. dr hab. Ewa Brocławik)