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[1]
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Experimental and DFT perspectives: exploring spectral, linear and nonlinear optical properties of p-nitrophenol complex crystal for NLO applications
Journal of Materials Science: Materials in Electronics,
2024
DOI:10.1007/s10854-024-13512-5
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[2]
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Performance of triazole derivatives as potential corrosion in-hibitors for mild steel in a strong phosphoric acid medium: Combining experimental and computational (DFT, MDs & QSAR) approaches
Journal of Molecular Structure,
2022
DOI:10.1016/j.molstruc.2022.132515
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[3]
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Performance of triazole derivatives as potential corrosion in-hibitors for mild steel in a strong phosphoric acid medium: Combining experimental and computational (DFT, MDs & QSAR) approaches
Journal of Molecular Structure,
2022
DOI:10.1016/j.molstruc.2022.132515
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[4]
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Structural and electronic properties of 3-[2-(3, 4-dimethoxy phenyl)-ethyl]-2-methyl-3H-quinazoline-4-one: experimental (X-ray crystal structure) and theoretical (quantum chemical calculations) approach
Molecular Crystals and Liquid Crystals,
2020
DOI:10.1080/15421406.2020.1811023
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[5]
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Structural analysis and charge transfer properties of a novel pyrazoline derivative: potential energy scan, XRD, DFT and molecular docking studies
Indian Journal of Physics,
2019
DOI:10.1007/s12648-019-01392-z
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[6]
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A comparative study of novel chalcone derivative by X-ray and quantum chemical calculations (Ab-initio and DFT): Experimental and theoretical approach
Molecular Crystals and Liquid Crystals,
2016
DOI:10.1080/15421406.2015.1011494
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