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physics.comp-ph2025
Unveiling the Adsorption and Electronic Interactions of Drugs on 2D Graphsene: Insights from DFT and Machine Learning Approach
Chaithanya Purushottam Bhat, Pranav Suryawanshi, Aditya Guneja +1
Efficient identification of promising drug candidates for nanomaterial-based delivery systems is essential for advancing next-generation therapeutics. In this work, we present a sy…
physics.comp-ph2025
Boron Nitride Nanotubes as Efficient Surface Absorbers for Air Pollutant Gas Molecules: Insights from Density Functional Theory
Chaithanya Purushottam Bhat, Joy Mukherjee, Antara Banerjee +1
This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2…