N. S.  Samudre, Singh, C. Pratap, and Krishnamurty, S., ?Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations?, Molecular Simulation, vol. 49, no. 3, pp. 245-250, 2023.

P.  Khadilkar, Samudre, N. S., and Krishnamurty, S., ?Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study?, Journal of Energy Storage, vol. 84, 2024.

G.  Swain, Kumar, S., and Samudre, N. S., ?Variations in packing as a function of side chains in random copolymers and its impact on charge carrier mobility?, Macromolecular Chemistry and Physics, 2024.

N. S.  Samudre and Tiwari, R., ?Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation?, Chemical Physics, vol. 595, p. 112682, 2025.

N. S.  Samudre and Krishnamurty, S., ?Graphitic carbon nitride supported boron quantum dots: a transition metal free alternative for di-nitrogen to ammonia reaction?, CHEMPHYSCHEM, vol. 26, no. 6, 2025.

Y.  Kumar, Barik, S., Samudre, N. S., Kharabe, G. Pandurang, Chauhan, I., Manna, N., Bhat, S., and Kurungot, S., ?Self-supported super-hydrophilic interconnected nanospikes and particles of MoS2-Ni3S2/NF with optimum d-band center for anion exchange membrane water electrolyzer?, Advanced Sustainable Systems, vol. 9, no. 3, 2025.

P. Pandinhare Puthiyaveetil, Kurian, R. Maria, Samudre, N. S., Balasubramanian, R., Torris, A., Pockil, F. Kanheeram, Bhat, S., Ajithkumar, T. G., Krishnamurty, S., and Kurungot, S., ?Self-healing hydrogel electrolyte enabled by dynamic polar covalent and noncovalent interactions for high-performance rechargeable zinc-metal batteries: a leap toward sustainable energy storage?, Advanced Energy Materials, vol. 16, no. 2, 2026.