Publications

Book chapters

2. 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.
1. 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

39. Mariusz Radoń, Gabriela Drabik, Maciej Hodorowicz, Janusz Szklarzewicz "Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)" Chem. Sci. 2024 DOI: 10.1039/D4SC05471G (open access)

38. M. Radoń "Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections", Phys. Chem. Chem. Phys., 2024, 26, 18182–18195

37. G. Drabik, M. Radoń "Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes" J. Chem. Theory. Comput., 2024, 20, 3199–3217 (open access).

36. Mariusz Radoń "Benchmarks for transition metal spin-state energetics: Why and how to employ experimental reference data?" Phys. Chem. Chem. Phys., 2023, 25, 30800. Highlighted as PCCP HOT Article 2023. Part of themed collection Benchmark Experiments for Numerical Quantum Chemistry.

35. 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, 60, 15948(open access).

34. 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

33. 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

32. 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

31. 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

30. 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

29. 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.

28. 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.

27. 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.

26. 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.

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

24. 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 .

23. Mariusz Radoń, Pawel Rejmak, Magdalena Fitta, Maria Bałanda, Janusz Szklarzewicz
    "How can [Mo^IV(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.

22. 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.

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

20. 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.

19. 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 Fe^II—NO bond" J. Inorg. Biochem., 2014, 136, 147–153 .

17. 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.

16. 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

15. 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

14. 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

13. 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

12. 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

11. 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

10. 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

9. 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

8. 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

7. 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

6. 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

5. 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

4. 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

3. 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

2. 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

1. 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

• M. Radoń, G. Drabik, J. Szklarzewicz "Experiment-Derived Benchmark Set of Transition Metal Spin-State Energetics for Assessment of Quantum Chemistry Methods", invited talk at The 6th Quantum Bio-Inorganic Chemistry Conference, Warsaw, Poland, Aug 29 – Sep 1, 2023
  book of abstracts (PDF, 3.3MB) [file is hosted on external site]

• M. Radoń, G. Drabik "Benchmarking Quantum Chemistry Methods for Spin-state Energetics of Transition Metal Complexes Against Quantitative, Experiment-derived Data", invited communication at WATOC 2020 – 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, Vancouver, Canada, July 3–8, 2022
  conference program [goes to external site]

• M. Radoń, G. Drabik "Benchmarking Quantum Chemistry Methods for Spin-state Energetics of Transition Metal Complexes Against Quantitative, Experiment-derived Data", invited talka at QSCP 2022 – 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology, Toruń, Poland, June 19–24, 2022 | book of abstracts (PDF, 8.4MB) [file is hosted on external site]

• M. Radoń "Toward Accurate Spin-state Energetics of Transition Metal Complexes", talk at Max Planck Institute CEC Dept. of Inorganic Spectroscopy and MPI KOFO Dept. of Molecular Theory and Spectroscopy – Winter Symposium 2020, Mülheim an der Ruhr, Germany, Feb 6–7, 2020

• M. Radoń "Toward Accurate Spin-State Energetics of Transition Metal Complexes from Theory And... Experiment", talk at Current Trends in Theoretical Chemistry VIII, Kraków, Poland, Sep 1–5, 2019

• Mariusz Radoń, Gabriela Drabik, Janusz Szklarzewicz, Ewa Brocławik "Energetyka stanów spinowych: dokładne obliczenia metodami chemii kwantowej oraz uwzględnienie wpływu środowiska" (title translated to English: "Spin--state energetics: accurate quantum-chemical calculations and accounting for the environmental effects"); 61. Zjazd Naukowy Polskiego Towarzystwa Chemicznego (61. Scientific Meeting of the Polish Chemical Society); Kraków (Poland); 17--21 September 2018

• Mariusz Radoń, Gabriela Drabik, Janusz Szklarzewicz, Ewa Brocławik "Towards Accurate Spin-State Energetics of Transition Metal Complexes: High-level Computation and Environmental Effects"; Quantum BioInorganic Chemistry IV, Bath (UK); 3–6 September 2018

• Mariusz Radoń "Spin-dependent mechanisms of NO binding to metalloporphyrins: the curious case of manganese(II) and cobalt(II) porphyrins" - oral presentation at the 3rd European Colloquium on Inorganic Reaction Mechanism, Krakow, June 21–25, 2016 r.

• Mariusz Radoń, Katarzyna Gąssowska, Janusz Szklarzewicz, Ewa Brocławik "Accurate Spin-State Energetics of Fe(III) and Ru(III) Aquo Complexes Evidence Significant Solvation Effects" – scientific talk at the Fourth Scientific Workshop of the COST Action CM1305: Explicit Control Over Spin-states in Technology and Biochemistry, Prague, April 13–15, 2016.

• Mariusz Radoń, Katarzyna Gąssowska, Ewa Brocławik, Janusz Szklarzewicz "Spin-state energetics of transition metal complexes: the importance and the challenge" – oral presentation at the 15th Central European Symposium on Theoretical Chemistry, Banska Bystrica, Slovakia, September 6–9, 2015.

• M. Radoń "Spin States of Heme-Related Models: Accurate Energetics from Coupled Cluster Calculations and Role of Spin States in Ligand Binding" – invited talk at First Scientific Workshop of the COST Action CM1305: ECOSTBio ("Explicit Control Over Spin-states in Technology and Biochemistry"), September 22–23, 2014, Girona, Spain.

• Mariusz Radoń "Stany spinowe metali przejściowych i ich znaczenie dla procesu wiązania tlenku azotu (NO). Modelowanie metodami DFT i opartymi na funkcji falowej" (in Polish), lecture at III Forum Polskiej Grupy EMR/EPR, June 23–25, 2014, Kraków, Poland.

• M. Radoń, E. Brocławik, K. Pierloot "Spin State Energetics of Heme-Related Models from DFT and ab initio Calculations" CECAM Workshop: Spin States in Biochemistry and Inorganic Chemistry, September 18-21, 2012, Zaragoza, Spain. [link to the book of abstracts]

• Mariusz Radoń, Ewa Brocławik, Kristine Pierloot: "How NO Interacts with Fe(II). A Density Functional and Multireference ab Initio Study" Central European Symposium on Theoretical Chemistry 2009 (25-28 September 2009, Dobogoko, Hungary). [PDF file, 75KB]

• Mariusz Radoń, Ewa Brocławik: "Electronic structure and conformation of cobalt(II) acetylacetonate: CASPT2 and DFT study." The Conference of the High Performance Computers' Users CYFRONET AGH 2008 (Zakopane, March 2008).

• Mariusz Radoń, Ewa Brocławik: "Peculiarities of the Electronic Structure of Cytochrome P450 Compound I -- DFT and CASPT2 Modelling." Chemistry Towards Biology 2006. [PDF file, 2MB]

Selected posters

• M. Radoń "Towards Accurate Spin-state Energetics of Transition Metal Complexes: Benchmarking Theory with Respect to Quantitative, Environment-corrected Experimental Data" Molecular Quantum Mechanics 2019, Heidelberg, Germany, Jun 30 – Jul 05, 2019

• M. Radoń "Performance of CCSD(T)(-F12) and DLPNO-CCSD(T) for Iron Spin-State Energetics", Local Correlation Approaches for Molecules and Solids. Workshop in Memory of Martin Schütz, Regensburg, Germany, June 27–29, 2019 | program poster session

• Mariusz Radoń "Ligand–Field States of Aqua Complexes Revisited with Multireference Calculations: Importance of Solvation Effects" – poster presented at WATOC 2017, Munich, Germany, 27 August – 1 September 2017

• Mariusz Radoń, Katarzyna Gąssowska, Janusz Szklarzewicz, Ewa Broclawik "Accurate Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes. Importance of Solvation Effects" – poster presented at the 8th Molecular Quantum Mechanics conference, Uppsala, Sweden, June 26 – July 1, 2016.

• Mariusz Radoń, Ewa Broclawik "Metal–nitrosyl bonding in transition metal complexes: role of resonance structures and spin states", Modeling and Design of Molecular Materials 2014, 29.06–03.07.2014, Kudowa-Zdrój, Poland.

• Mariusz Radoń, Janusz Szklarzewicz, Ewa Brocławik "Spin states of transition metal sites: performance of DFT in comparison with coupled cluster calculations", 15th International Conference on Density Functional Theory (DFT) and its Applications, September 9–13, 2013, Durham, UK

• M. Radoń, J. Szklarzewicz, E. Brocławik "Spin States of Transition Metal Complexes: Coupled Cluster Calculations", 7^th Molecular Quantum Mechanics, June 2-7, 2013, Lugano, Switzerland.

• Mariusz Radoń, Janusz Szklarzewicz, Ewa Broclawik "Spin States Energetics of Heme and Related Complexes", Central European Symposium on Theoretical Chemistry, September 2-5, 2012, Mariapfarr, Austria.

• M. Radoń, E. Brocławik, K. Pierloot "Electromeric States of Oxoferryl Porphyrins – A DFT and Ab Initio Study", Quantum Bioinorganic Chemistry QBIC-3, June 25–28, 2011, Cesky Krumlov, Czech Republic.

• M. Radoń, E. Brocławik, K. Pierloot "Bioinorganic iron complexes with noninnocent ligands: insight from DFT and CASSCF/CASPT2 calculations", Gordon Research Conference: “Computational Chemistry”, 29 August – 3 September 2010, Les Diablerets, Switzerland.

• Mariusz Radoń, Ewa Brocławik, Kristine Pierloot: "Multireference Ab Initio Study of Selected {FeNO}^7 Complexes: Electronic Structure and NO Binding Energies." Internation Congress of Quantum Chemistry (22-27 June 2009, Helsinki, Finland).

• Mariusz Radoń, Ewa Brocławik, Kristine Pierloot: "Binding of CO, NO and O2 to Heme by DFT and CASPT2 calculations." Central European Symposium on Theoretical Chemistry 2008 (28.09-1.10 2008 Hejnice, Czech Republic).

• Mariusz Radoń, Kristine Pierloot, Ewa Brocławik: "Binding Energies of O2, CO and NO to Myoglobin: CASPT2 and DFT Study." XL Annual Polish Conference on Catalysis (Kraków, Poland, 11-15 May 2008) and Current Trends in Theoretical Chemistry V (Kraków, Poland, 6-10 July 2008)

• Mariusz Radoń, Ewa Brocławik: "Electronic structure and conformation of cobalt(II) acetylacetonate: CASPT2 and DFT study." SAMQCP 2007 and CESTC 2007.

• Mariusz Radoń, Ewa Brocławik: "Peculiarities of the Electronic Structure of Cytochrome P450 Cpd I: DFT and CASPT2 Modeling", MDMM 2006 and CESTC 2006.

Miscellaneous

Note: most of these item are very old, but are still kept here for reference.

Seminars & lectures

• "Spin-State Energetics of Transition Metal Complexes: Benchmarking Quantum Chemistry Methods Against Experiment" on-line invited seminar in the Department of Chemistry at the University of South Dakota, Vermillion, SD (USA); invited by Dr. Bess Vlaisavljevich, Nov 21, 2022

• "Towards Accurate Spin-State Energetics of Transition Metal Complexes: Benchmarking Theory with Respect to Quantitative, Environment-Corrected Experimental Data" invited seminar in the Center for Theoretical Chemistry at Ruhr-Universität Bochum Bochum; invited by Dr. Michael Römelt (now professor in Berlin), Jun 26, 2019

• "Konformacja i struktura elektronowa acetyloacetonianu kobaltu(II). Modelowanie wybranymi metodami chemii kwantowej",
  Dept. of Theoretical Chemistry seminar (17 Oct 2007).

• "Rezonansowe rozpraszanie ramanowskie z udziałemem kontinuum stanów niezwiązanych na przykładzie dimeru glinu" , Dept. of Theoretical Chemistry seminar (11 May 2005). [PDF file, 276 KB, in Polish].

• "Analizy populacyjne i rzędy wiązań", a seminar of the niedoida group and in the Dept. of Theor. Chemisty.

• "Poza przybliżeniem jednoelektronowym. Korelacja elektronowa i mieszanie konfiguracji", SMP seminar (22 Mar 2004). [PDF file, 687 KB, in Polish]

• "Fizyczny opis wiązania chemicznego. Metody chemii kwantowej na przykładzie przybliżenia jednoelektronowego", a SMP seminar (20 Oct 2003). [PDF file, 180 KB, text in Polish]

Other research projects

• "Resonance Raman Scattering with Continuum of Nonbonded States on the Example of Aluminium Dimer", a research project in the Dept. of Theoretical Chemistry, Jagiellonian Univ. (tutored by prof. dr hab. Marek T. Pawlikowski). [PDF file 276 KB]

SMP annual individual projects (Polish: Prace roczne SMP)

• SMP 1: "Wybrane półempiryczne metody chemii kwantowej i oparte na nich modele polienów liniowych". [PDF file, 557 KB, in Polish]

• SMP 2: "Zastosowanie symetrii, metody PPP i mieszania konfiguracji (CI 1) do obliczania widm elektronowych wybranych połączeń organicznych o sprzężonym układzie wiązań π". [PDF file, 477 KB, in Polish]

Research