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Hirshfeld surface investigation, crystal structure, physico-chemical studies and chemical sensor applications of K3(NH4)3[MnMo9O32]·9H2O

Journal of the Iranian Chemical Society, 2022, Vol.19 (8), p.3687-3696

2022

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Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule

Journal of molecular modeling, 2020-06, Vol.26 (6), Article 149

2020

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Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis

Journal of molecular modeling, 2020-01, Vol.26 (1), p.12-12, Article 12

2020

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Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2

Heliyon, 2023-09, Vol.9 (9), p.e20206-e20206, Article e20206

2023

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Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy

Heliyon, 2024-05, Vol.10 (9), p.e29856-e29856, Article e29856

2024

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DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

ACS omega, 2024-07, Vol.9 (27), p.29263-29273

2024

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A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Heliyon, 2024-03, Vol.10 (5), p.e26709-e26709, Article e26709

2024

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Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

ACS omega, 2024-01, Vol.9 (1), p.1029-1041

2024

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Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (47), p.9895-9910

2023

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Sunlight-activated dye degradation of ZnO/CdO-decorated graphene oxide and its antibacterial activity

Materials chemistry and physics, 2024-10, Vol.326, p.129829, Article 129829

2024

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Tailoring ZnS nanostructures through precipitation-cum-hydrothermal synthesis for enhanced wastewater purification and antibacterial treatment

Environmental research, 2024-10, Vol.259, p.119534, Article 119534

2024

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Molecular engineering of D-π-A-type structures based on nitrobenzofurazan (NBD) derivatives for both organic solar cells and nonlinear optical response

Journal of molecular liquids, 2024-02, Vol.395, p.123934, Article 123934

2024

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Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu()-Salen complex: a DFT investigations

RSC advances, 2024-05, Vol.14 (21), p.14992-157

2024

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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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Quantum computational investigation into optoelectronic and topological properties of a synthesized nanocomposite containing Hydroxyapatite-alt-Polyethylene Glycol (HAP/PEG)

Colloids and surfaces. A, Physicochemical and engineering aspects, 2024-04, Vol.686, p.133442, Article 133442

2024

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Synthesis, X-ray Crystallography, Spectroscopic Characterizations, Density Functional Theory, and Hirshfeld Surface Analyses of a Novel (Carbonato) Picket Fence Iron(III) Complex

Molecules (Basel, Switzerland), 2024-08, Vol.29 (16), p.3722

2024

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Exploration of intramolecular charge transfer in para-substituted nitrobenzofurazan: Experimental and theoretical analyses

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2023-11, Vol.301, p.122939, Article 122939

2023

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Bis(2,3,5,6‐tetrafluorothiophenolato) Iron(III) (α,α,α,β)‐Tetrakis( o– pivalamidophenyl)porphyrin Ion Complex: Synthesis, Spectroscopic, Structural Characterization and Computational Studies

ChemistrySelect (Weinheim), 2024-07, Vol.9 (26)

2024

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Dicyanamide Anion Protracted Assemblies of Cd(II)-Salen Type Coordination Polymers: Synthetic Perspective, Characterization, Crystallographic Notability, DFT Overview, and Biological Appraisal

Journal of inorganic and organometallic polymers and materials, 2024-08

2024

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Photophysical and nonlinear optical properties of para-substituted nitrobenzofurazan: A comprehensive DFT investigation

Journal of photochemistry and photobiology. A, Chemistry., 2023-09, Vol.443, p.114850, Article 114850

2023

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New cadmium(II) porphyrin-based coordination dimer: Experimental and theoretic studies

Journal of solid state chemistry, 2022-10, Vol.314, p.123364, Article 123364

2022

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Exploring high-performance functionalized corannulene dimers: A DFT-based investigation for novel photovoltaic applications

Synthetic metals, 2024-03, Vol.302, p.117543, Article 117543

2024

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Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin

Journal of molecular structure, 2025-01, Vol.1319, p.139455, Article 139455

2025

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Preparation, Characterizations and Theoretical Calculations of a Mg(II) Porphyrin Complex with Axial O-bonded 4-Pyrrolidinopyridine

Journal of molecular structure, 2023-12, Vol.1294, p.136484, Article 136484

2023

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Insights into theoretical detection of CO2, NO, CO, O2, and O3 gases molecules using Zinc phthalocyanine with peripheral mono and tetra quinoleinoxy substituents: Molecular geometries, Electronic properties, and Vibrational analysis

Chemical physics, 2021-07, Vol.547, p.111198, Article 111198

2021

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Hirshfeld surface investigation, crystal structure, physico-chemical studies and chemical sensor applications of K3(NH4)3[MnMo9O32]·9H2O

Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule

Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2

Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy

DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

Sunlight-activated dye degradation of ZnO/CdO-decorated graphene oxide and its antibacterial activity

Tailoring ZnS nanostructures through precipitation-cum-hydrothermal synthesis for enhanced wastewater purification and antibacterial treatment

Molecular engineering of D-π-A-type structures based on nitrobenzofurazan (NBD) derivatives for both organic solar cells and nonlinear optical response

Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu()-Salen complex: a DFT investigations

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

Quantum computational investigation into optoelectronic and topological properties of a synthesized nanocomposite containing Hydroxyapatite-alt-Polyethylene Glycol (HAP/PEG)

Synthesis, X-ray Crystallography, Spectroscopic Characterizations, Density Functional Theory, and Hirshfeld Surface Analyses of a Novel (Carbonato) Picket Fence Iron(III) Complex

Exploration of intramolecular charge transfer in para-substituted nitrobenzofurazan: Experimental and theoretical analyses

Bis(2,3,5,6‐tetrafluorothiophenolato) Iron(III) (α,α,α,β)‐Tetrakis( o– pivalamidophenyl)porphyrin Ion Complex: Synthesis, Spectroscopic, Structural Characterization and Computational Studies

Dicyanamide Anion Protracted Assemblies of Cd(II)-Salen Type Coordination Polymers: Synthetic Perspective, Characterization, Crystallographic Notability, DFT Overview, and Biological Appraisal

Photophysical and nonlinear optical properties of para-substituted nitrobenzofurazan: A comprehensive DFT investigation

New cadmium(II) porphyrin-based coordination dimer: Experimental and theoretic studies

Exploring high-performance functionalized corannulene dimers: A DFT-based investigation for novel photovoltaic applications

Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin

Preparation, Characterizations and Theoretical Calculations of a Mg(II) Porphyrin Complex with Axial O-bonded 4-Pyrrolidinopyridine

Insights into theoretical detection of CO2, NO, CO, O2, and O3 gases molecules using Zinc phthalocyanine with peripheral mono and tetra quinoleinoxy substituents: Molecular geometries, Electronic properties, and Vibrational analysis

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