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B. R.  Shivankar, Bhandare, V. Vishnu, Joshi, K., S., P. Vishal, Dhotare, P. Shrikant, Sonawane, K. Dasharath, and Krishnamurty, S., ?Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling?, Journal of Biomolecular Structure & Dynamics, 2024.\par \par B. R.  Shivankar, Verma, T. Singh, and Krishnamurty, S., ?In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers?, International Journal of Hydrogen Energy, vol. 133, pp. 91-100, 2025.\par \par }