Mariusz Radoń

country of citizenship: Poland

native language: Polish

languages spoken, written or signed: Polish

occupation: researcher, chemist

official website: www2.chemia.uj.edu.pl/~mradon

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Articles 24

Date

Title

Authors

2020-12-14

Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

Gabriela Drabik, Janusz Szklarzewicz, Mariusz Radoń
2019-02-01

Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

Mariusz Radoń
2018-07-17

Spin States and Other Ligand-Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects

Mariusz Radoń, Gabriela Drabik
2017-04-13

The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study

Ewa Broclawik, Mariusz Radoń
2016-04-04

Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects

Mariusz Radoń, Ewa Broclawik, Janusz Szklarzewicz
2016-01-13

Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the Co(II)-NO bond

Kinga Góra-Marek, Mariusz Radoń, Ewa Broclawik
2016-02-23

Mechanism of O2 Activation by α-Ketoglutarate Dependent Oxygenases Revisited. A Quantum Chemical Study

Mariusz Radoń
2015-05-22

Role of Spin States in Nitric Oxide Binding to Cobalt(II) and Manganese(II) Porphyrins. Is Tighter Binding Always Stronger?

Mariusz Radoń
2015-06-01

How can [Mo(IV)(CN)6](2-), an apparently octahedral (d)(2) complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements

Mariusz Radoń, Pawel Rejmak, Magdalena Fitta, Maria Bałanda, Janusz Szklarzewicz
2014-05-21

Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations

Mariusz Radoń
2014-01-22

Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: spin and electron transfer in Fe(II)-NO bond.

Ewa Broclawik, Mariusz Radoń
2014-09-23

Ammonia-modified Co(II) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexes

Kinga Góra-Marek, Mariusz Radoń, Ewa Broclawik
2014-07-01

Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes

Mariusz Radoń
2014

Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures

Mariusz Radoń
2013-10-01

Autocatalytic cathodic dehalogenation triggered by dissociative electron transfer through a C-H···O hydrogen bond

Mariusz Radoń, Klemens Noga, Stefan S Kurek
2012-06-06

On the nature of spin- and orbital-resolved Cu+–NO charge transfer in the gas phase and at Cu(I) sites in zeolites

Paweł Kozyra, Mariusz Radoń, Ewa Broclawik
2011-09-29

Mono- and dinitrosyls on copper(I) site in a zeolite model: effects of static correlation

Mariusz Radoń, Ewa Broclawik
2011-03-23

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

Mariusz Radoń, Ewa Broclawik, Kristine Pierloot
2010-09-01

Mechanism of selective halogenation by SyrB2: a computational study

Tomasz Borowski, Mariusz Radoń
2010-01-01

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

Mariusz Radoń, Ewa Broclawik, Kristine Pierloot
2010-02-01

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

Hailiang Zhao, Mariusz Radoń, Kristine Pierloot
2009-05-01

Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study

Mariusz Radoń, Ewa Broclawik, Monika Srebro
2008-10-23

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations

Mariusz Radoń, Kristine Pierloot
2007-05-01

Peculiarities of the Electronic Structure of Cytochrome P450 Compound I: CASPT2 and DFT Modeling

Mariusz Radoń, Ewa Broclawik

Human - wd:Q75841731

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