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How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants

Journal of molecular modeling, 2020-01, Vol.26 (1), p.10-10, Article 10

2020

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Antiradical Properties of N-Oxide Surfactants—Two in One

International journal of molecular sciences, 2021-08, Vol.22 (15), p.8040

2021

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Density functional theory and ab initio studies on hyperfine coupling constants of phosphinyl radicals

International journal of quantum chemistry, 2018-12, Vol.118 (23), p.n/a

Witwicki, Maciej

2018

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Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: g Matrix

Chemphyschem, 2015-06, Vol.16 (9), p.1912-1925

Witwicki, Maciej

2015

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Toward an Understanding of the Ambiguous Electron Paramagnetic Resonance Spectra of the Iminoxy Radical from o‑Fluorobenzaldehyde Oxime: Density Functional Theory and ab Initio Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-08, Vol.119 (34), p.9109-9120

2015

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o -Semiquinone radical anion isolated as an amorphous porous solid

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (32), p.17408-17419

2021

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Protonated o-semiquinone radical as a mimetic of the humic acids native radicals: A DFT approach to the molecular structure and EPR properties

Geochimica et cosmochimica acta, 2012-06, Vol.86, p.384-391

2012

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pH-dependent formation of Hg(II)-semiquinone complexes from natural phenols

Chemosphere (Oxford), 2015-11, Vol.138, p.233-238

2015

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Understanding natural semiquinone radicals – Multifrequency EPR and relativistic DFT studies of the structure of Hg(II) complexes

Chemosphere (Oxford), 2015-01, Vol.119 (C), p.479-484

2015

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Can Carbamates Undergo Radical Oxidation in the Soil Environment? A Case Study on Carbaryl and Carbofuran

Environmental science & technology, 2017-12, Vol.51 (24), p.14124-14134

2017

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How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants

Antiradical Properties of N-Oxide Surfactants—Two in One

Density functional theory and ab initio studies on hyperfine coupling constants of phosphinyl radicals

Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: g Matrix

Toward an Understanding of the Ambiguous Electron Paramagnetic Resonance Spectra of the Iminoxy Radical from o‑Fluorobenzaldehyde Oxime: Density Functional Theory and ab Initio Studies

o -Semiquinone radical anion isolated as an amorphous porous solid

Protonated o-semiquinone radical as a mimetic of the humic acids native radicals: A DFT approach to the molecular structure and EPR properties

pH-dependent formation of Hg(II)-semiquinone complexes from natural phenols

Understanding natural semiquinone radicals – Multifrequency EPR and relativistic DFT studies of the structure of Hg(II) complexes

Can Carbamates Undergo Radical Oxidation in the Soil Environment? A Case Study on Carbaryl and Carbofuran

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