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Computational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations

Journal of cluster science, 2022-07, Vol.33 (4), p.1809-1819

2022

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Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran

Journal of molecular modeling, 2022-02, Vol.28 (2), p.34-34, Article 34

2022

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Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020-01, Vol.224, p.117414, Article 117414

2020

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Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Journal of molecular modeling, 2021-03, Vol.27 (4), p.113-113, Article 113

2021

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Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents

Polycyclic aromatic compounds, 2024-01, Vol.44 (1), p.238-260

2024

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Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (5), p.2316-2326

2022

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Empirical study on specific absorption rate of head tissues due to induced heating of 4G cell phone radiation

Radiation physics and chemistry (Oxford, England : 1993), 2021-01, Vol.178, p.108910, Article 108910

2021

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Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene

Polycyclic aromatic compounds, 2023-03, Vol.43 (3), p.2219-2232

2023

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DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Journal of molecular modeling, 2022-04, Vol.28 (4), p.98-98, Article 98

2022

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Adsorption of Phenothiazine Derivatives on Graphene - DFT, Docking and MD Simulation

Polycyclic aromatic compounds, 2022-09, Vol.42 (8), p.5626-5637

2022

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DFT analysis on the adsorption of melamine in Ga12-N12/P12 nanocages: solvent effects, SERS analysis, reactivity properties

Journal of biomolecular structure & dynamics, 2023-12, Vol.41 (18), p.8844-8855

2023

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Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea

Heliyon, 2019-06, Vol.5 (6), p.e01987-e01987, Article e01987

2019

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Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

Journal of molecular modeling, 2023-07, Vol.29 (8), p.264-264, Article 264

2023

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Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation

Journal of molecular modeling, 2022-07, Vol.28 (7), p.181-181, Article 181

2022

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Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (21), p.10952-10961

2022

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Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

Journal of molecular modeling, 2023-08, Vol.29 (8), p.246-246, Article 246

2023

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Computational Studies, GERS, Photovoltaic Modelling and Molecular Docking Studies of Diethylstilbestrol and Its Methyl Ether

Polycyclic aromatic compounds, 2023-02, Vol.43 (2), p.1871-1878

2023

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Utilization of O/S-doped graphene nanoclusters for ultrasensitive detection of flurane derivatives-DFT investigations

Journal of biomolecular structure & dynamics, 2022-07, Vol.40 (12), p.5320-5327

2022

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Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives

Antioxidants, 2024-09, Vol.13 (9), p.1148

2024

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Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

Journal of molecular modeling, 2021-08, Vol.27 (8), p.217-217, Article 217

2021

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Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study

Journal of molecular modeling, 2022-10, Vol.28 (10), p.332-332, Article 332

2022

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Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids - Theoretical Investigation

Polycyclic aromatic compounds, 2023-09, Vol.43 (8), p.6804-6818

2023

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Insights into caffeine adsorption on the surface of corannulene: A sensor study

Journal of molecular liquids, 2022-12, Vol.368, p.120592, Article 120592

2022

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Detailed Study of Three Halogenated Benzylpyrazole Acetamide Compounds with Potential Anticancer Properties

Polycyclic aromatic compounds, 2022-10, Vol.42 (9), p.6705-6719

2022

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DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

Journal of molecular modeling, 2020-10, Vol.26 (10), p.273-273, Article 273

2020

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Computational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations

Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran

Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents

Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study

Empirical study on specific absorption rate of head tissues due to induced heating of 4G cell phone radiation

Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Adsorption of Phenothiazine Derivatives on Graphene - DFT, Docking and MD Simulation

DFT analysis on the adsorption of melamine in Ga12-N12/P12 nanocages: solvent effects, SERS analysis, reactivity properties

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea

Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation

Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

Computational Studies, GERS, Photovoltaic Modelling and Molecular Docking Studies of Diethylstilbestrol and Its Methyl Ether

Utilization of O/S-doped graphene nanoclusters for ultrasensitive detection of flurane derivatives-DFT investigations

Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study

Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids - Theoretical Investigation

Insights into caffeine adsorption on the surface of corannulene: A sensor study

Detailed Study of Three Halogenated Benzylpyrazole Acetamide Compounds with Potential Anticancer Properties

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

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