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Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

Materials, 2022-10, Vol.15 (21), p.7425

2022

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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4), p.1827

2023

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Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Materials, 2023-03, Vol.16 (7), p.2792

2023

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Synergism of antioxidant action of vitamins E, C and quercetin is related to formation of molecular associations in biomembranes

Chemical communications (Cambridge, England), 2015-05, Vol.51 (36), p.7713-7716

2015

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Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials

Materials, 2023-04, Vol.16 (9), p.3447

2023

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Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study

Nanomaterials (Basel, Switzerland), 2023-03, Vol.13 (6), p.1121

2023

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Exploring the Sensing Potential of g‑C3N4 versus Li/g‑C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

ACS omega, 2024-01, Vol.9 (3), p.3541-3553

2024

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Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response

ACS omega, 2023-12, Vol.8 (48), p.45589-45598

2023

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Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study

ACS omega, 2023-10, Vol.8 (39), p.36493-36505

2023

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Proton permeation and selective separation of hydrogen isotopes through fullerene nanocages (X12Y12): A DFT insights

Computational and theoretical chemistry, 2024-11, Vol.1241, p.114910, Article 114910

2024

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Understanding the stabilities and non-linear optical response of transition metal endo-doped B 12 N 12 and B 12 P 12 nanocages; a density functional theory investigation

Physica scripta, 2024-10, Vol.99 (10), p.105522

2024

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Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study

Materials science in semiconductor processing, 2023-11, Vol.167, p.107785, Article 107785

2023

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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C[sub.3]O[C Clusters: A DFT Study

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4)

2023

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A synergistic synthetic and computational insights towards anomerization of N-nitro pyrimidine nucleosides using fluorinating agents

Journal of fluorine chemistry, 2020-05, Vol.233, p.109504, Article 109504

2020

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Tuning Optical Properties of Chalcone Derivatives: A Computational Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-01, Vol.123 (1), p.194-201

2019

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Understanding the stabilities and non-linear optical response of transition metal endo-doped B12N12 and B12P12 nanocages; a density functional theory investigation

Physica scripta, 2024-10, Vol.99 (10)

2024

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Covalent Triazine Framework C 6 N 6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study

Nanomaterials (Basel, Switzerland), 2023-03, Vol.13 (6)

2023

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Covalent Triazine Framework C[sub.6]N[sub.6] as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study

Nanomaterials (Basel, Switzerland), 2023-03, Vol.13 (6)

2023

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Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

ACS omega, 2023-04, Vol.8 (15), p.14077-14088

2023

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Transition Metal-Doped C 20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

ACS omega, 2023-04, Vol.8 (15), p.14077-14088

2023

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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C 3 O[C(CN) 2 ] 2 M 3 (where M = Li, Na, and K) Clusters: A DFT Study

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4)

2023

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Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene–Vinylheptafulvene Pair of Photochromes

ACS omega, 2023-05, Vol.8 (21), p.18951-18963

2023

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Synthesis, Spectroscopic Characterization, DFT, Molecular Docking and Antidiabetic Activity of N-Isonicotinoyl Arylaldehyde Hydrazones

Polycyclic aromatic compounds, 2023-02, Vol.43 (2), p.1469-1481

2023

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Antioxidant properties of phenolic Schiff bases: structure–activity relationship and mechanism of action

Journal of computer-aided molecular design, 2013-11, Vol.27 (11), p.951-964

2013

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Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene–Vinylheptafulvene Photochrome Pair

ACS omega, 2022-10, Vol.7 (40), p.35863-35874

2022

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Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Synergism of antioxidant action of vitamins E, C and quercetin is related to formation of molecular associations in biomembranes

Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials

Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study

Exploring the Sensing Potential of g‑C3N4 versus Li/g‑C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response

Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study

Proton permeation and selective separation of hydrogen isotopes through fullerene nanocages (X12Y12): A DFT insights

Understanding the stabilities and non-linear optical response of transition metal endo-doped B 12 N 12 and B 12 P 12 nanocages; a density functional theory investigation

Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study

Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C[sub.3]O[C Clusters: A DFT Study

A synergistic synthetic and computational insights towards anomerization of N-nitro pyrimidine nucleosides using fluorinating agents

Tuning Optical Properties of Chalcone Derivatives: A Computational Study

Understanding the stabilities and non-linear optical response of transition metal endo-doped B12N12 and B12P12 nanocages; a density functional theory investigation

Covalent Triazine Framework C 6 N 6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study

Covalent Triazine Framework C[sub.6]N[sub.6] as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study

Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

Transition Metal-Doped C 20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C 3 O[C(CN) 2 ] 2 M 3 (where M = Li, Na, and K) Clusters: A DFT Study

Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene–Vinylheptafulvene Pair of Photochromes

Synthesis, Spectroscopic Characterization, DFT, Molecular Docking and Antidiabetic Activity of N-Isonicotinoyl Arylaldehyde Hydrazones

Antioxidant properties of phenolic Schiff bases: structure–activity relationship and mechanism of action

Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene–Vinylheptafulvene Photochrome Pair

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