Hydrogen storage performance of pristine C3N3 monolayers
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Binary imidazolium based aqueous ionic liquid droplet on a rough surface: a molecular dynamics study
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Optimised structural, electronic, optical and mechanical properties of SrTiO3-xHx for photovoltaic applications: a DFT insight
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First-principles study of BC3 monolayer for sensing halomethanes: a computer aided investigation
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Impact of sulfate salts on water structure: insights from molecular dynamics
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Two state model for the ML-BOP potential
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Active fluctuations in the harmonic chain: phonons, entropons and velocity correlations
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Computational investigation of hydrazone derivatives as potential COVID-19 receptor inhibitors: DFT analysis, molecular docking, dynamics simulations, topological indices and ADMET profiling
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Synthesis, DFT investigation, antioxidant, molecular docking and ADME-T properties of N′-(1-benzylpiperidin-4-ylidene) furan-2-carbohydrazide derivatives against SARS-CoV-2 spike proteins
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A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach
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