Material modeling:

M. Singh and B. Chakraborty, "2D BN-Biphenylene: Structure Stability and Properties Tunability with DFT Perspective", PCCP 2023, DOI: https://doi.org/10.1039/D3CP00776F

M. Singh, S. P. Kaur, and B. Chakraborty, “Modeling and tuning the electronic, mechanical and optical properties of a recently synthesized 2d polyaramid: A first principles study,” PCCP, 2024. DOI: https://doi.org/10.1039/D4CP02027H.

Hydrogen production:

M. Singh, A. Shukla, and B. Chakraborty, "Improving Hydrogen evolution catalytic activity of 2D carbon allotrope Biphenylene with B, N, P doping: Density Functional Theory Investigations", IJHE 2023, https://doi.org/10.1016/j.ijhydene.2023.08.359

Hydrogen storage:

M. Singh, A. Shukla, and B. Chakraborty, "Highly Efficient Hydrogen Storage of Sc Decorated Biphenylene Monolayer near Ambient-temperature: An Ab-initio Simulations", Sustainable Energy & Fuels 2023, DOI: 10.1039/D2SE01351G

M. Singh, A. Shukla, and B. Chakraborty, "High capacity hydrogen storage on zirconium decorated γ-graphyne: A systematic first-principles study", International Journal of Hydrogen Energy 2022, DOI: https://doi.org/10.1016/j.ijhydene.2022.07.062

M. Singh, A. Shukla, and B. Chakraborty, "An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application", Nanotechnology 2022, DOI: 10.1088/1361-6528/ac7cf6

P. Mane, S. P. Kaur, M. Singh, A. Kundu, and B. Chakraborty, "Superior hydrogen storage capacity of Vanadium decorated biphenylene (Bi+ V): A DFT study", IJHE 2023, DOI: https://doi.org/10.1016/j.ijhydene.2023.04.033