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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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5,10-Dimesityldiindeno[1,2-:2′,1′-]phenanthrene: a stable biradicaloid derived from Chichibabin's hydrocarbon

Chemical science (Cambridge), 2019-03, Vol.1 (11), p.3413-342

2019

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New Dinuclear Macrocyclic Copper(II) Complexes as Potentially Fluorescent and Magnetic Materials

International journal of molecular sciences, 2023-02, Vol.24 (3), p.3017

2023

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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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Dihydroxy-Substituted Coumarins as Fluorescent Probes for Nanomolar-Level Detection of the 4-Amino-TEMPO Spin Label

International journal of molecular sciences, 2019-08, Vol.20 (15), p.3802

2019

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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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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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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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Redox reactions of a pyrazine-bridged RuIII(edta) binuclear complex: spectrochemical, spectroelectrochemical and theoretical studies

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.3981-3989

2024

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New copper( ii ) complexes of the anti-inflammatory drug mefenamic acid: a concerted study including synthesis, physicochemical characterization and their biological evaluation

RSC advances, 2016-01, Vol.6 (91), p.88546-88558

2016

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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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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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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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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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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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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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α-Tocopherol impact on oxy-radical induced free radical decomposition of DMSO: Spin trapping EPR and theoretical studies

Chemical physics, 2011-05, Vol.383 (1), p.27-34

2011

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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

5,10-Dimesityldiindeno[1,2-:2′,1′-]phenanthrene: a stable biradicaloid derived from Chichibabin's hydrocarbon

New Dinuclear Macrocyclic Copper(II) Complexes as Potentially Fluorescent and Magnetic Materials

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

Dihydroxy-Substituted Coumarins as Fluorescent Probes for Nanomolar-Level Detection of the 4-Amino-TEMPO Spin Label

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

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

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

Redox reactions of a pyrazine-bridged RuIII(edta) binuclear complex: spectrochemical, spectroelectrochemical and theoretical studies

New copper( ii ) complexes of the anti-inflammatory drug mefenamic acid: a concerted study including synthesis, physicochemical characterization and their biological evaluation

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

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

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

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

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

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

α-Tocopherol impact on oxy-radical induced free radical decomposition of DMSO: Spin trapping EPR and theoretical studies

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