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Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

International journal of molecular sciences, 2023-02, Vol.24 (4), p.4001

2023

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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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Copper(II) coordination polymer based on l-arginine as a supramolecular hybrid inorganic–organic material: synthesis, structural, spectroscopic and magnetic properties

Research on chemical intermediates, 2023-08, Vol.49 (8), p.3563-3587

2023

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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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Formation and structural features of micelles formed by surfactin homologues

Frontiers in bioengineering and biotechnology, 2023-07, Vol.11, p.1211319-1211319

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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The Bright and Dark Sides of Reactive Oxygen Species Generated by Copper–Peptide Complexes

Separations, 2022-03, Vol.9 (3), p.73

2022

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Semiquinone radical anion isolated as an amorphous porous solid

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (32), p.1748-17419

2021

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Multinuclear Ni(II) and Cu(II) complexes of a meso 6 + 6 macrocyclic amine derived from trans -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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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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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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Redox reactions of a pyrazine-bridged Ru III (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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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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DFT insight into o-semiquinone radicals and Ca2+ ion interaction: structure, g tensor, and stability

Theoretical chemistry accounts, 2013-09, Vol.132 (9), Article 1383

2013

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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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Redox reactions of a pyrazine-bridged Ru(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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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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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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Unravelling the Mystery of COVID‐19 Pathogenesis: Spike Protein and Cu Can Synergize to Trigger ROS Production

Chemistry : a European journal, 2023-10, Vol.29 (55), p.e202301530-n/a

2023

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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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Histaminol and Its Complexes with Copper(II) – Studies in Solid State and Solution

European journal of inorganic chemistry, 2018-03, Vol.2018 (12), p.1399-1408

2018

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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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Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

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

Copper(II) coordination polymer based on l-arginine as a supramolecular hybrid inorganic–organic material: synthesis, structural, spectroscopic and magnetic properties

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

Formation and structural features of micelles formed by surfactin homologues

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

The Bright and Dark Sides of Reactive Oxygen Species Generated by Copper–Peptide Complexes

Semiquinone radical anion isolated as an amorphous porous solid

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

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

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

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

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

DFT insight into o-semiquinone radicals and Ca2+ ion interaction: structure, g tensor, and stability

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

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

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

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

Unravelling the Mystery of COVID‐19 Pathogenesis: Spike Protein and Cu Can Synergize to Trigger ROS Production

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

Histaminol and Its Complexes with Copper(II) – Studies in Solid State and Solution

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

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