4 papers
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…
Elastic and Strain--Tunable Electronic and Optical Properties of La2AlGaO6 Hybrid Perovskite: A First-Principles Study
Chaithanya Purushottam Bhat, Jyoti Dagar, Ashwin K. Godbole +1
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In t…
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…
First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling
Ravi Trivedi, Chaithanya Purushottam Bhat, Shakti S. Ray +1
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore…