Theoretical investigations on the molecular structure, vibrational spectroscopy, AIM, NBO, MEP, and HOMO-LUMO analysis of benzoic acid monomer and dimer based on density functional theory

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• An investigation of ZrO2: V nano materials

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• Study on the product formation of the reaction between criegee compound and propargyl radical

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• A study of the (ZrO2)n (n = 1/11) clusters by density functional theory

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• Zinc-doped silicene nanoribbons under the influence of constant electric field: A DFT study

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• The adsorption of toxic gas molecules (CO, CO2, NO2) on silicene, germanene and stanene: A first principles study

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• Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis

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• Characterizing magnesiumesilicon binaries in AleMgeSi supersaturated solid solution by first-principles calculations

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• Opto-electronic properties of small ZnO2 nanoparticles: First-principles insights

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• Transport in a fullerene terminated aromatic molecular device

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• Computational dertermination of protonation for aromatic derivatives

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