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

Safia Himri, Lafifi Ismahan, Abdelkrim Guendouzi, +3

Journal of Molecular Liquids

EngineeringBiochemistryNatural SciencesChemistryNmr Analyses +4

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

Rayene Kadri, Imane Djellala, Abdelaziz Bouhadiba, +7

Journal of Molecular Structure

Molecular ModelingBiochemistryNatural SciencesCyclodextrin ProductionMolecular Biology +4

Computational study of inclusion complex of l-Glutamine/beta-Cycldextrin: Electronic and intermolecular interactions investigations

Lafifi Ismahan, Nouar Leila, Madi Fatiha, +4

Journal of Molecular Structure

Inclusion ComplexComputational StudyEngineeringBiochemistryIntermolecular Interactions Investigations +6

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

Lahcene Abdelmalek, Madi Fatiha, Nouar Leila, +3

Journal of Molecular Liquids

Computational StudyEngineeringCyclodextrin ProductionNbo AnalysisPhysical Chemistry +5

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

Merabet Nora, Lafifi Ismahan, Abdelkrim Guendouzi, +5

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Cyclodextrin ProductionMolecular ComplexComputational ChemistryChemistryDft Computational Studies +1

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

Imane Djellala, Nouar Leila, Madi Fatiha, +5

Journal of Molecular Liquids

EngineeringCoordination ComplexDft-d3 Correction DispersionPhysical ChemistryMolecular Complex +6

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

Merabet Nora, Madi Fatiha, Nouar Leila, +2

Journal of Molecular Liquids

Td-dft AnalysisInclusion ComplexEngineeringComputational ChemistryElectronic Properties +15

Molecular model of CENS piperidine β-CD inclusion complex: DFT study

Madi Fatiha, Djameleddine Khatmi, Nabila Dhaoui, +3

Comptes Rendus Chimie

Theoretical approach in the study of the inclusion processes of sulconazole with β-cyclodextrin

Madi Fatiha, Djamel Eddine Khatmi, L. Largate

Journal of Molecular Liquids

Cyclodextrin ProductionTheoretical ApproachBiophysicsChemistry

Host-guest inclusion complex between β-cyclodextrin and paeonol: A theoretical approach

Haiahem Sakina, Nouar Leila, Imen Djilani, +3

Comptes Rendus Chimie