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.

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.