Mariusz Radoń
Contact
Dr. Mariusz Radoń
Jagiellonian Univ. Kraków
Dept. Chemistry
Ingardena 3
30-060 Kraków
Poland
website
Expertise
Metals: Fe, Mn, Co,
Cu, Ru, Mo
Techniques: Multiconfigurational methods (CASSCF, CASPT2, RASPT2, NEVPT2), DFT, CC methods
Resources: Local computer cluster and access to supercomputing centers (CYFRONET, WCSS)
Recent publications
M. 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
[abstract]
DOI: 10.1021/ic503109a
M. Radoń, P. Rejmak, M. Fitta, M. Bałanda, and J. 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
[abstract]
DOI: 10.1039/c4cp04863f
M. Radoń
"Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations"
J. Chem. Theory Comput. 2014, 10, 2306-2321
[abstract]
DOI: 10.1021/ct500103h
M. Radoń
"Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes"
Phys. Chem. Chem. Phys. 2014, 16, 14479-
[abstract]
DOI: 10.1039/C3CP55506B
M. Radoń and E. Broclawik
"Electronic properties of iron sites and their active forms in porphyrin-type architectures"
Book chapter in Computational methods to study the structure and dynamics of biomolecules and biomolecular processes – from bioinformatics to molecular quantum mechanics; Ed .A. Liwo; Springer, 2014, pp 711–782
[abstract]
DOI: 10.1007/978-3-642-28554-7_21
