My research interest is design and discovery of advanced materials using first-principles electronic structure methods and machine learning. Methods include wavefunction-based methods (HF, QMC, quantum chemistry), density functional theory (DFT), property prediction using ML, and inverse matrials design using generative AI.

Focus Areas

• Materials for alternative energy
• Designing materials with targeted properties: Rare earth free permanent magnets

Materials for Alternative Energy

Focus: Efficient hydrogen evolution (HER) and oxygen evolution (OER) catalysts. Seeking inexpensive materials to replace platinum in acidic media.

Selected Publications:

• Combinatorial design and screening of 2D tri-chalcogenide monolayers for HER, J Phys. Chem. Lett. 11, 3192 (2020).
• Active sites in MnPSe₃ and FePSe₃ tri-chalcogenides for HER, Int. J Hydrogen Energy 46, 37928 (2021).
• Polysaccharides Modified Cathodes for High-Capacity Rechargeable Non- Aqueous Li-O2 Batteries, J Phys. Chem. Lett. 14, 437 (2023)./li>
• Electrosynthesis of Ruthenium Nanocluster Incorporated Nickel Dise- lenide for Efficient Overall Water Splitting, J Mat. Chem. A 12, 5319 (2024).

AI-aided Materials Design

Using High Throughput Computation (HTC) and Machine Learning (ML) for material discovery. Screening and designing materials with desired properties, including inverse design with Variational Autoencoders (VAE).

Selected Publications:

• Machine learning assisted hierarchical filtering: A strategy for designing magnets with large moment and anisotropy energy, J Mater. Chem. C 10, 3404 (2022).
• Leveraging available data for efficient exploration of materials space using Machine Learning: A case study for identifying rare earth-free permanent magnets, J Magn. Magn. Mater. 589, 171590 (2024).
• MagGen: A Graph-Aided Deep Generative Model for Inverse Design of Permanent Magnets, J Chem. Phys. Lett. 15, 3221 (2024).

2D Materials

Exploring two-dimensional materials for their novel properties and applications.

Selected Publications:

• Electronic structure study of MPX3 tri-chalcogenide monolayers, Electronic Structure (2020).
• Dimension-dependent critical scaling analysis and emergent competing interaction scales in a two-dimensional van der Waals magnet Cr2Ge2Te6, Phys. Rev. B 109, 165405 (2024).

Magnetic Materials

Understanding and designing magnetic materials, especially rare-earth-free permanent magnets, using Machine Learning methods.

Selected Publications:

• Glassy states and high anisotropy in Co₂C nanoparticles, J Phys. Cond. Mat. 33, 375804 (2021).
• Localized spin waves in cobalt carbide nanocomposites, J Appl. Phys. 127, 124301 (2020).
• Dimension-dependent critical scaling analysis and emergent competing interaction scales in a two-dimensional van der Waals magnet Cr2Ge2Te6, Phys. Rev. B 109, 165405 (2024).