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Anticancer efficacy of thiazole-naphthyl derivatives targeting DNA: Synthesis, crystal structure, density functional theory, molecular docking, and molecular dynamics studies
International Journal of Biological Macromolecules,
2025
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Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis
Journal of Optics,
2024
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Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis
Journal of Optics,
2024
DOI:10.1007/s12596-024-01664-w
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A comparative study on optical properties of AlCl-Pc, AlH-Pc, Al-Pc, and phthalocyanine organic compounds
Journal of Porphyrins and Phthalocyanines,
2023
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The nonlinear optical properties of AlPc-Cl organic compound using DFT and TD-DFT analysis, as well as filter optical-electrical properties
Journal of Nonlinear Optical Physics & Materials,
2023
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Electronic and nonlinear optical properties of doped/undoped graphene via coronene based models: a DFT study
E3S Web of Conferences,
2022
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Physicochemical characterization of paclitaxel prodrugs with cytochrome 3A4 to correlate solubility and bioavailability implementing molecular docking and simulation studies
Journal of Biomolecular Structure and Dynamics,
2022
DOI:10.1080/07391102.2021.1875881
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Optical-electrical properties and global reactivity analysis of aluminum phthalocyanine chloride
Journal of Porphyrins and Phthalocyanines,
2022
DOI:10.1142/S1088424622500559
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Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies
Journal of Molecular Liquids,
2021
DOI:10.1016/j.molliq.2021.116185
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Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies
Journal of Molecular Liquids,
2021
DOI:10.1016/j.molliq.2021.116185
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Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
Molecules,
2021
DOI:10.3390/molecules26227029
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Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies
Journal of Molecular Liquids,
2021
DOI:10.1016/j.molliq.2021.116185
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Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies
Journal of Molecular Liquids,
2021
DOI:10.1016/j.molliq.2021.116185
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Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
Molecules,
2021
DOI:10.3390/molecules26227029
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Study of the molecular structure, electronic and chemical properties of Rubescin D molecule
Chinese Journal of Physics,
2020
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Influence of orthogonal di- and trimerization leading to meso fused BODIPY on linear and NLO properties - TDDFT study and singlet-triplet energy distribution
Journal of Photochemistry and Photobiology A: Chemistry,
2020
DOI:10.1016/j.jphotochem.2019.112284
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Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization – Insight from DFT calculations, molecular docking and molecular dynamics simulations
Tuberculosis,
2020
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Density Functional Theory Calculations [Working Title]
2020
DOI:10.5772/intechopen.93828
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Influence of acceptors in NLOphoric aacenaphthene and morpholine-thiourea hybrid dyes: Photophysical, viscosity, DFT and Z-Scan study
Optical Materials,
2019
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[20]
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NLO
phoric Triphenylamine Derived Donor‐
π
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Photochemistry and Photobiology,
2019
DOI:10.1111/php.13089
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NLOphoric Triphenylamine Derived Donor‐π‐Acceptor‐π‐Donor Based Colorants: Synthesis, Spectroscopic, Density Functional Theory and Z‐scan Studies
Photochemistry and Photobiology,
2019
DOI:10.1111/php.13089
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[22]
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Influence of acceptors in NLOphoric aacenaphthene and morpholine-thiourea hybrid dyes: Photophysical, viscosity, DFT and Z-Scan study
Optical Materials,
2019
DOI:10.1016/j.optmat.2019.01.037
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Spectroscopic and DFT approach for structure property relationship of red emitting rhodamine analogues: A study of linear and nonlinear optical properties
Computational and Theoretical Chemistry,
2018
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Influence of electron donors in fluorescent NLOphoric D-π-A derivatives with acenaphthene rotor: Photophysical, viscosity, and TD-DFT studies
Journal of Photochemistry and Photobiology A: Chemistry,
2018
DOI:10.1016/j.jphotochem.2018.05.039
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Electronic structure and spectral properties of indole based fluorescent styryl dyes: Comprehensive study on linear and non-linear optical properties by DFT/TDDFT method
Computational and Theoretical Chemistry,
2018
DOI:10.1016/j.comptc.2018.07.015
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