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List of works by Mariusz Radoń

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

scientific article published on 13 January 2016

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

scientific article published on 23 September 2014

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

scientific article

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

scientific article published on 01 February 2019

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

scientific article

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

scientific article published on 01 May 2009

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

scientific article published on 23 March 2011

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

scientific article published in 2014

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

scientific article published on 01 January 2010

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

scientific article published on 01 June 2015

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

scientific article published on 9 February 2016

Mechanism of selective halogenation by SyrB2: a computational study.

scientific article published on September 2010

Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation ⬇️

scientific article published on September 29, 2011

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

scientific article published on 22 January 2014

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

scientific article published on 6 June 2012

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

scientific article published on 01 May 2007

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

scientific article published on 01 February 2010

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

scientific article published on 01 July 2014

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

scientific article

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

scientific article published on 17 July 2018

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

scientific article

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

scientific article published on 21 May 2014

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

scientific article published on 14 December 2020

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

scientific article

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