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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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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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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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Effects of Solvents, Ligand Aromaticity, and Coordination Sphere on the g Tensor of Anionic o-Semiquinone Radicals Complexed by Mg2+ Ions: DFT Studies

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3172-3184

2011

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Dielectric-Optical Switches: Photoluminescent, EPR, and Magnetic Studies on Organic–Inorganic Hybrid (azetidinium)2MnBr4

Inorganic chemistry, 2022-04, Vol.61 (14), p.5626-5636

2022

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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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Dielectric-Optical Switches: Photoluminescent, EPR, and Magnetic Studies on Organic-Inorganic Hybrid (azetidinium) 2 MnBr 4

Inorganic chemistry, 2022-04, Vol.61 (14), p.5626-5636

2022

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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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Protic and aprotic solvent effect on molecular properties and g -tensors of o-semiquinones with various aromacity and heteroatoms: A DFT study

Chemical physics letters, 2010-06, Vol.493 (4), p.364-370

2010

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Mixed-valence outer-sphere RuII/RuIII ion-pair complexes. Synthesis, experimental, and theoretical studies

Polyhedron, 2022-09, Vol.223, p.115939, Article 115939

2022

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Antibactericidal Ir(III) and Ru(II) Complexes with Phosphine‐Alkaloid Conjugate and Their Interactions with Biomolecules: A Case of N‐Methylphenethylamine

Chemistry : a European journal, 2023-11, Vol.29 (62), p.e202301603-n/a

2023

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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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Effects of Solvents, Ligand Aromaticity, and Coordination Sphere on the g Tensor of Anionic o- Semiquinone Radicals Complexed by Mg 2+ Ions: DFT Studies

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3172-3184

2011

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Solvent effect on EPR, molecular and electronic properties of semiquinone radical derived from 3,4-dihydroxybenzoic acid as model for humic acid transient radicals: High-field EPR and DFT studies

Chemical physics letters, 2009-04, Vol.473 (1), p.160-166

2009

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Synthesis, characterization, single crystal X-ray structure, EPR and theoretical studies of a new hybrid inorganic-organic compound [Cu(Hdien)2(H2O)2](pnb)4·4H2O and its structural comparison with related [Cu(en)2(H2O)2](pnb)2

Journal of molecular structure, 2016-11, Vol.1123, p.124-132

2016

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Synthesis and magneto-structural studies on a new family of carbonato bridged 3d-4f complexes featuring a [CoLn(CO 3 )] (Ln = La, Gd, Tb, Dy and Ho) core: slow magnetic relaxation displayed by the cobalt(ii)-dysprosium(iii) analogue

Dalton transactions : an international journal of inorganic chemistry, 2018, Vol.47 (10), p.3425-3439

2018

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Synthesis and magneto-structural studies on a new family of carbonato bridged 3d-4f complexes featuring a [CoII3LnIII3(CO3)] (Ln = La, Gd, Tb, Dy and Ho) core: slow magnetic relaxation displayed by the cobalt(ii)-dysprosium(iii) analogueElectronic supplementary information (ESI) available: Details of DFT calculations; relevant metrical parameters for compounds 1-5 (Table S1); the basic experimental magnetic data for the complexes 1-5 (Table S2); the calculated (DFT) values of exchange coupling c

2018-03

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Aggregation behavior of dicephalic di-N-oxide surfactants in aqueous solution: Experimental and computational approaches

Colloids and surfaces. A, Physicochemical and engineering aspects, 2014-02, Vol.442, p.34-41

2014

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Family of MnIII4LnIII2 (LnIII=SmIII, GdIII, DyIII) coordination clusters: Experimental and theoretical investigations

Polyhedron, 2016-11, Vol.119, p.202-215

2016

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Influence of Pb(II) Ions on the EPR Properties of the Semiquinone Radicals of Humic Acids and Model Compounds: High Field EPR and Relativistic DFT Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (51), p.14115-14122

2009

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Multinuclear Ni() and Cu() complexes of a 6 + 6 macrocyclic amine derived from -1,2-diaminocyclopentane and 2,6-diformylpyridine

Dalton transactions : an international journal of inorganic chemistry, 2022-06, Vol.51 (25), p.9735-9747

2022

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Experimental and Theoretical Approach to Aggregation Behavior of New Di‑N‑Oxide Surfactants in an Aquatic Environment

The journal of physical chemistry. B, 2012-12, Vol.116 (49), p.14324-14332

2012

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The pH-induced shift in the g-tensor components of semiquinone-type radicals in humic acids – DFT and EPR studies

Chemical physics letters, 2008-09, Vol.462 (4), p.300-306

2008

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EPR spin trapping and DFT studies on structure of active antioxidants in biogycerol

Chemical physics letters, 2010-09, Vol.497 (1-3), p.135-141

2010

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

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

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

Effects of Solvents, Ligand Aromaticity, and Coordination Sphere on the g Tensor of Anionic o-Semiquinone Radicals Complexed by Mg2+ Ions: DFT Studies

Dielectric-Optical Switches: Photoluminescent, EPR, and Magnetic Studies on Organic–Inorganic Hybrid (azetidinium)2MnBr4

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

Dielectric-Optical Switches: Photoluminescent, EPR, and Magnetic Studies on Organic-Inorganic Hybrid (azetidinium) 2 MnBr 4

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

Protic and aprotic solvent effect on molecular properties and g -tensors of o-semiquinones with various aromacity and heteroatoms: A DFT study

Mixed-valence outer-sphere RuII/RuIII ion-pair complexes. Synthesis, experimental, and theoretical studies

Antibactericidal Ir(III) and Ru(II) Complexes with Phosphine‐Alkaloid Conjugate and Their Interactions with Biomolecules: A Case of N‐Methylphenethylamine

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

Effects of Solvents, Ligand Aromaticity, and Coordination Sphere on the g Tensor of Anionic o- Semiquinone Radicals Complexed by Mg 2+ Ions: DFT Studies

Solvent effect on EPR, molecular and electronic properties of semiquinone radical derived from 3,4-dihydroxybenzoic acid as model for humic acid transient radicals: High-field EPR and DFT studies

Synthesis, characterization, single crystal X-ray structure, EPR and theoretical studies of a new hybrid inorganic-organic compound [Cu(Hdien)2(H2O)2](pnb)4·4H2O and its structural comparison with related [Cu(en)2(H2O)2](pnb)2

Synthesis and magneto-structural studies on a new family of carbonato bridged 3d-4f complexes featuring a [CoLn(CO 3 )] (Ln = La, Gd, Tb, Dy and Ho) core: slow magnetic relaxation displayed by the cobalt(ii)-dysprosium(iii) analogue

Aggregation behavior of dicephalic di-N-oxide surfactants in aqueous solution: Experimental and computational approaches

Family of MnIII4LnIII2 (LnIII=SmIII, GdIII, DyIII) coordination clusters: Experimental and theoretical investigations

Influence of Pb(II) Ions on the EPR Properties of the Semiquinone Radicals of Humic Acids and Model Compounds: High Field EPR and Relativistic DFT Studies

Multinuclear Ni() and Cu() complexes of a 6 + 6 macrocyclic amine derived from -1,2-diaminocyclopentane and 2,6-diformylpyridine

Experimental and Theoretical Approach to Aggregation Behavior of New Di‑N‑Oxide Surfactants in an Aquatic Environment

The pH-induced shift in the g-tensor components of semiquinone-type radicals in humic acids – DFT and EPR studies

EPR spin trapping and DFT studies on structure of active antioxidants in biogycerol

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