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Effect of cyclodextrins inclusion complexes into absorption and emission spectra of P-methylaminobenzoate derivatives: A DFT and TD-DFT investigation

Journal of fluorescence, 2023-07, Vol.33 (4), p.1457-1467

2023

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Solubility and Antioxidant Activity of 1,2-Dihydro-2-Methyl-2-Phenyl-3H-Indole-3-One-1-Oxyl Hosted at Randomly Methylated-Βétacyclodextrin: A Computational Investigation

Polycyclic aromatic compounds, 2023-10, Vol.43 (9), p.8217-8229

2023

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Non-Covalent Bonding Interaction between Primaquine as Guest and 2-(Hydroxypropyl)-β-Cyclodextrin as Host

Polycyclic aromatic compounds, 2022-04, Vol.42 (4), p.1861-1878

2022

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Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study

Theoretical chemistry accounts, 2022-09, Vol.141 (9), Article 48

2022

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Interaction of chloroquine with 2-(hydroxypropyl)-β-cyclodextrin through the supramolecular assembly for cytotoxicity on breast cancer cell lines

Monatshefte für Chemie, 2022-12, Vol.153 (12), p.1171-1184

2022

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Interactions in inclusion complex of β-cyclodextrin/l-Metheonine: DFT computational studies

Journal of inclusion phenomena and macrocyclic chemistry, 2020-02, Vol.96 (1-2), p.43-54

2020

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Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

Structural chemistry, 2023-06, Vol.34 (3), p.1189-1204

2023

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Investigation of 3D Contour Map and Intermolecular Interaction of Dopamine with β-Cyclodextrin and 2-Hydroxypropyl-β-cyclodextrin

Journal of solution chemistry, 2018-03, Vol.47 (3), p.409-429

2018

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Inclusion complexes of ortho-anisidine and β-cyclodextrin: A quantum mechanical calculation

Comptes rendus. Chimie, 2013-08, Vol.16 (8), p.696-703

2013

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Theoretical investigation to characterize the inclusion complex of α-lipoic acid and β-cyclodextrin

Comptes rendus. Chimie, 2015-02, Vol.18 (2), p.170-177

2015

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Effect of solvent on absorption and emission spectra of 2,2′-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study

Computational and theoretical chemistry, 2021-12, Vol.1206, p.113481, Article 113481

2021

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DFT investigation of host–guest interactions between α-Terpineol and β-cyclodextrin

Journal of inclusion phenomena and macrocyclic chemistry, 2019-12, Vol.95 (3-4), p.247-258

2019

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Theoretical Investigation of Inclusion Complexes of 3-Hydroxyflavone and Quercetin as Guests with Native and Modified β-Cyclodextrins as Hosts

Polycyclic aromatic compounds, 2023-01, Vol.43 (1), p.141-153

2023

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The inclusion behavior of 8-Anilino-1-naphthalene sulfonate into Cucurbit[7]uril: A DFT approach

Journal of molecular structure, 2020-10, Vol.1217, p.128390, Article 128390

2020

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Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations

Journal of molecular structure, 2022-02, Vol.1249, p.131565, Article 131565

2022

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A novel and water-soluble material for coronavirus inactivation from oseltamivir in the cavity of methyl and sulfated-β-cyclodextrins through inclusion complexation

Journal of pharmaceutical and biomedical analysis, 2022-11, Vol.221, p.115057-115057, Article 115057

2022

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Density functional theories study of the interactions between host β-Cyclodextrin and guest 8-Anilinonaphthalene-1-sulfonate: Molecular structure, HOMO, LUMO, NBO, QTAIM and NMR analyses

Journal of molecular liquids, 2019-04, Vol.280, p.218-229

2019

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Water-soluble inclusion complexes for a novel anti-viral agent with low toxicity; Oseltamivir with the β-cyclodextrins

Journal of molecular liquids, 2022-11, Vol.366, p.120297, Article 120297

2022

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Host-Guest Inclusion Systems of Vanillic Acid into α-Cyclodextrin: Structures, Electronic Properties, QTAIM, NCI and IGM Analyses with Dispersion Corrected Calculations

Polycyclic aromatic compounds, 2024-03, Vol.44 (3), p.1682-1696

2024

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Density functional study of inclusion complex of Albendazole/cucurbit [7]uril: Structure, electronic properties, NBO, GIAO and TD-DFT analysis

Journal of molecular liquids, 2015-11, Vol.211, p.40-47

2015

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Computational study of inclusion complex formation between carvacrol and β-cyclodextrin in vacuum and in water: Charge transfer, electronic transitions and NBO analysis

Journal of molecular liquids, 2016-12, Vol.224, p.62-71

2016

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Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion

Journal of molecular liquids, 2020-07, Vol.309, p.113233, Article 113233

2020

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Computational investigation of vanillin@βéta-cyclodextrin inclusion complex: Electronic and intermolecular analysis

Journal of molecular liquids, 2021-01, Vol.321, p.114839, Article 114839

2021

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Biomimetic approach towards the preparation of hydroxyapatite and hydroxyapatite/chitosan/β-cyclodextrin nanoparticles: application to controlled drug release

Journal of inclusion phenomena and macrocyclic chemistry, 2018-12, Vol.92 (3-4), p.381-394

2018

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Determination of interaction in the inclusion complex of zwitterionic phenylalanine and β-cyclodextrin: (molecular mechanics study)

Oriental journal of chemistry, 2008-01, Vol.24 (1), p.43

2008

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Effect of cyclodextrins inclusion complexes into absorption and emission spectra of P-methylaminobenzoate derivatives: A DFT and TD-DFT investigation

Solubility and Antioxidant Activity of 1,2-Dihydro-2-Methyl-2-Phenyl-3H-Indole-3-One-1-Oxyl Hosted at Randomly Methylated-Βétacyclodextrin: A Computational Investigation

Non-Covalent Bonding Interaction between Primaquine as Guest and 2-(Hydroxypropyl)-β-Cyclodextrin as Host

Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study

Interaction of chloroquine with 2-(hydroxypropyl)-β-cyclodextrin through the supramolecular assembly for cytotoxicity on breast cancer cell lines

Interactions in inclusion complex of β-cyclodextrin/l-Metheonine: DFT computational studies

Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

Investigation of 3D Contour Map and Intermolecular Interaction of Dopamine with β-Cyclodextrin and 2-Hydroxypropyl-β-cyclodextrin

Inclusion complexes of ortho-anisidine and β-cyclodextrin: A quantum mechanical calculation

Theoretical investigation to characterize the inclusion complex of α-lipoic acid and β-cyclodextrin

Effect of solvent on absorption and emission spectra of 2,2′-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study

DFT investigation of host–guest interactions between α-Terpineol and β-cyclodextrin

Theoretical Investigation of Inclusion Complexes of 3-Hydroxyflavone and Quercetin as Guests with Native and Modified β-Cyclodextrins as Hosts

The inclusion behavior of 8-Anilino-1-naphthalene sulfonate into Cucurbit[7]uril: A DFT approach

Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations

A novel and water-soluble material for coronavirus inactivation from oseltamivir in the cavity of methyl and sulfated-β-cyclodextrins through inclusion complexation

Density functional theories study of the interactions between host β-Cyclodextrin and guest 8-Anilinonaphthalene-1-sulfonate: Molecular structure, HOMO, LUMO, NBO, QTAIM and NMR analyses

Water-soluble inclusion complexes for a novel anti-viral agent with low toxicity; Oseltamivir with the β-cyclodextrins

Host-Guest Inclusion Systems of Vanillic Acid into α-Cyclodextrin: Structures, Electronic Properties, QTAIM, NCI and IGM Analyses with Dispersion Corrected Calculations

Density functional study of inclusion complex of Albendazole/cucurbit [7]uril: Structure, electronic properties, NBO, GIAO and TD-DFT analysis

Computational study of inclusion complex formation between carvacrol and β-cyclodextrin in vacuum and in water: Charge transfer, electronic transitions and NBO analysis

Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion

Computational investigation of vanillin@βéta-cyclodextrin inclusion complex: Electronic and intermolecular analysis

Biomimetic approach towards the preparation of hydroxyapatite and hydroxyapatite/chitosan/β-cyclodextrin nanoparticles: application to controlled drug release

Determination of interaction in the inclusion complex of zwitterionic phenylalanine and β-cyclodextrin: (molecular mechanics study)

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