Binding of CO, NO, and O_{2} to Heme by Density Functional and Multireference ab Initio CalculationsM Radon, K Pierloot The Journal of Physical Chemistry A 112 (46), 11824-11832, 2008 | 237 | 2008 |

Electronic Structure of Selected {FeNO}^{7} Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio StudyM Radon, E Broclawik, K Pierloot The Journal of Physical Chemistry B 114 (3), 1518-1528, 2010 | 163 | 2010 |

Performance of CASPT2 and DFT for relative spin-state energetics of heme models S Vancoillie, H Zhao, M Radon, K Pierloot Journal of chemical theory and computation 6 (2), 576-582, 2010 | 155 | 2010 |

Spin-state energetics of heme-related models from DFT and coupled cluster calculations M Radon Journal of Chemical Theory and Computation 10 (6), 2306-2321, 2014 | 99 | 2014 |

Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data M Radoń Physical Chemistry Chemical Physics 21 (9), 4854-4870, 2019 | 95 | 2019 |

Mechanism of selective halogenation by SyrB2: a computational study T Borowski, H Noack, M Radon, K Zych, PEM Siegbahn Journal of the American Chemical Society 132 (37), 12887-12898, 2010 | 90 | 2010 |

DFT and ab initio study of iron-Oxo porphyrins: may they have a Low-lying iron (V)-Oxo electromer? M Radon, E Broclawik, K Pierloot Journal of Chemical Theory and Computation 7 (4), 898-908, 2011 | 75 | 2011 |

Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes M Radoń Physical Chemistry Chemical Physics 16 (28), 14479-14488, 2014 | 70 | 2014 |

Mechanism of O_{2} Activation by α-Ketoglutarate Dependent Oxygenases Revisited. A Quantum Chemical StudyA Wojcik, M Radon, T Borowski The Journal of Physical Chemistry A 120 (8), 1261-1274, 2016 | 57 | 2016 |

On the properties of natural orbitals for chemical valence M Radoń Theoretical Chemistry Accounts 120, 337-339, 2008 | 48 | 2008 |

Spin-state energetics of Fe (III) and Ru (III) aqua complexes: Accurate ab initio calculations and evidence for huge solvation effects M Radon, K Gąssowska, J Szklarzewicz, E Broclawik Journal of Chemical Theory and Computation 12 (4), 1592-1605, 2016 | 45 | 2016 |

Peculiarities of the electronic structure of cytochrome P450 compound I: CASPT2 and DFT modeling M Radoń, E Broclawik Journal of Chemical Theory and Computation 3 (3), 728-734, 2007 | 41 | 2007 |

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 P Pietrzyk, M Srebro, M Radon, Z Sojka, A Michalak The Journal of Physical Chemistry A 115 (11), 2316-2324, 2011 | 40 | 2011 |

Conformational stability and spin states of cobalt (II) acetylacetonate: CASPT2 and DFT study M Radon, M Srebro, E Broclawik Journal of Chemical Theory and Computation 5 (5), 1237-1244, 2009 | 36 | 2009 |

Nitrogen monoxide interaction with Cu (I) sites in zeolites X and Y: quantum chemical calculations and IR studies P Rejmak, E Broclawik, K Góra-Marek, M Radon, J Datka The Journal of Physical Chemistry C 112 (46), 17998-18010, 2008 | 34 | 2008 |

Role of spin states in nitric oxide binding to cobalt (II) and manganese (II) porphyrins. Is tighter binding always stronger? M Radon Inorganic Chemistry 54 (12), 5634-5645, 2015 | 23 | 2015 |

Mixed-valence VIV/VV tetrametallate core {V4N2O14} cluster containing tris (hydroxymethyl) aminomethane and acetylacetone P Zabierowski, M Radoń, J Szklarzewicz, W Nitek Inorganic Chemistry Communications 41, 72-75, 2014 | 21 | 2014 |

Spin states and other ligand–field states of aqua complexes revisited with multireference ab initio calculations including solvation effects M Radon, G Drabik Journal of Chemical Theory and Computation 14 (8), 4010-4027, 2018 | 20 | 2018 |

Transition Metals in Coordination Environments M Lundberg, MG Delcey, E Broclawik, T Borowski, M Radon Springer International Publishing, 2019 | 18 | 2019 |

Nitric oxide as a non-innocent ligand in (bio-) inorganic complexes: Spin and electron transfer in FeIINO bond E Broclawik, A Stępniewski, M Radoń Journal of Inorganic Biochemistry 136, 147-153, 2014 | 16 | 2014 |