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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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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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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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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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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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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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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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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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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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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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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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5,10-Dimesityldiindeno[1,2-a:2′,1′-i]phenanthrene: a stable biradicaloid derived from Chichibabin's hydrocarbon† †Electronic supplementary information (ESI) available: Experimental procedures, spectra of new compounds, and details of computational studies. CCDC 1861241. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c9sc00170k

Chemical science (Cambridge), 2019-02, Vol.10 (11), p.3413-3420

2019

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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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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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New copper(ii) complexes of the anti-inflammatory drug mefenamic acid: a concerted study including synthesis, physicochemical characterization and their biological evaluationElectronic supplementary information (ESI) available. CCDC 1441703 and 1441704. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6ra14706b

2016-09

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

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

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

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

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

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

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

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

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

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

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

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

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