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Solvent effect, quantification and correlation analysis of the nucleophilicities of cyclic secondary amines

Chemical papers, 2023, Vol.77 (1), p.307-319

2023

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Combined kinetic, and theoretical approaches for the study of the SEAr reactions of 2-(2′,4′,6′-trinitrophenyl)-4,6-dinitrobenzotriazole 1-oxide with 5-R-substituted indoles in acetonitrile

Chemical papers, 2024-06, Vol.78 (8), p.4919-4933

2024

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Structure–property relationships in para-substituted nitrobenzofurazans: electrochemical, optical, and theoretical analysis

Chemical papers, 2022-07, Vol.76 (7), p.4059-4080

2022

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DFT molecular modeling studies of D-π-A-π-D type cyclopentadithiophene-diketopyrrolopyrrole based small molecules donor materials for organic photovoltaic cells

Optik (Stuttgart), 2021-08, Vol.239, p.166787, Article 166787

2021

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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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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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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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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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Investigation of J-Aggregates of 2,3,7,8,12,13,17,18-Octabromo-5,10,15,20-tetrakis(4-sulfonatophenyl) Porphyrin in Aqueous Solutions

Nanomaterials (Basel, Switzerland), 2023-11, Vol.13 (21), p.2832

2023

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Toward designing new cyclopentadithiophene-naphthalene derivatives based small molecules for organic electronic applications: A theoretical investigation

Materials today communications, 2021-06, Vol.27, p.102370, Article 102370

2021

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Difluorinated cyclopentadithiophene derivatives for green emitters in organic light-emitting diodes: A theoretical investigation

The Journal of physics and chemistry of solids, 2021-09, Vol.156, p.110170, Article 110170

2021

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Reactivity of diethyl benzylidenemalonates with secondary cyclic amine dimers in acetonitrile: Structure-reactivity relationships and mechanism

Journal of molecular structure, 2024-12, Vol.1318, p.139173, Article 139173

2024

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Relationships between experimental and theoretical scales of electrophilicity of 7-L-4-nitrobenzofurazans

Journal of molecular structure, 2021-01, Vol.1224, p.128843, Article 128843

2021

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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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Electrosynthesis and characterization of oligophenylene deriving from 4-(methoxyphenyl)acetonitrile

Journal of molecular structure, 2013-01, Vol.1031 (16), p.186-193

2013

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DFT and TD-DFT studies on the electronic and optical properties of linear π-conjugated cyclopentadithiophene (CPDT) dimer for efficient blue OLED

Optical materials, 2019-05, Vol.91, p.108-114

2019

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New fluorescent material based on anthracene and triazole for blue organic light emitting diode: A combined experimental and theoretical study

Journal of molecular liquids, 2022-01, Vol.345, p.116984, Article 116984

2022

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Exploring the reactivity of benzotriazole derivatives: Mayr's approach and density functional theory analysis

Journal of molecular structure, 2022-01, Vol.1247, p.131310, Article 131310

2022

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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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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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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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Electrophilicity, mechanism and structure–reactivity relationships of cyclic secondary amines addition to 2-methoxy-3,5-dinitropyridine

Journal of molecular structure, 2024-04, Vol.1302, p.137258, Article 137258

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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Solvent effect, quantification and correlation analysis of the nucleophilicities of cyclic secondary amines

Combined kinetic, and theoretical approaches for the study of the SEAr reactions of 2-(2′,4′,6′-trinitrophenyl)-4,6-dinitrobenzotriazole 1-oxide with 5-R-substituted indoles in acetonitrile

Structure–property relationships in para-substituted nitrobenzofurazans: electrochemical, optical, and theoretical analysis

DFT molecular modeling studies of D-π-A-π-D type cyclopentadithiophene-diketopyrrolopyrrole based small molecules donor materials for organic photovoltaic cells

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

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

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

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

Investigation of J-Aggregates of 2,3,7,8,12,13,17,18-Octabromo-5,10,15,20-tetrakis(4-sulfonatophenyl) Porphyrin in Aqueous Solutions

Toward designing new cyclopentadithiophene-naphthalene derivatives based small molecules for organic electronic applications: A theoretical investigation

Difluorinated cyclopentadithiophene derivatives for green emitters in organic light-emitting diodes: A theoretical investigation

Reactivity of diethyl benzylidenemalonates with secondary cyclic amine dimers in acetonitrile: Structure-reactivity relationships and mechanism

Relationships between experimental and theoretical scales of electrophilicity of 7-L-4-nitrobenzofurazans

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

Electrosynthesis and characterization of oligophenylene deriving from 4-(methoxyphenyl)acetonitrile

DFT and TD-DFT studies on the electronic and optical properties of linear π-conjugated cyclopentadithiophene (CPDT) dimer for efficient blue OLED

New fluorescent material based on anthracene and triazole for blue organic light emitting diode: A combined experimental and theoretical study

Exploring the reactivity of benzotriazole derivatives: Mayr's approach and density functional theory analysis

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

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

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

Electrophilicity, mechanism and structure–reactivity relationships of cyclic secondary amines addition to 2-methoxy-3,5-dinitropyridine

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

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