H. Sekhar De, Krishnamurty, S., and Pal, S., ?First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32?, Catalysis Today, vol. 198, no. 1, pp. 106-109, 2012.

K.  Joshi, Krishnamurty, S., Singh, I., and Selvaraj, K., ?DFT based assay for tailor-made terpyridine ligand-metal complexation properties?, Molecular Simulations, vol. 42, no. 8, pp. 618-627, 2016.

Z.  Manappadan, Kumar, S., Joshi, K., Govindaraja, T., Krishnamurty, S., and Selvaraj, K., ?Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches?, Journal of Hazardous Materials, vol. 388, p. 121755, 2020.

M.  Sahoo, Babu, P., Singh, C. Pratap, Krishnamurty, S., and Parida, K., ?Facile fabrication of nano silver phosphate on B-doped g-C3N4: an excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction?, Journal of Alloys and Compounds, vol. 898, p. 162853, 2022.

B. R.  Shivankar, Singh, C. Pratap, and Krishnamurty, S., ?Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study?, Applied Surface Science, vol. 619, p. 156745, 2023.

P. Paramita Samal, Singh, C. Pratap, Tiwari, S., Shah, V., and Krishnamurty, S., ?Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study?, Computational and Theoretical Chemistry, vol. 1239, p. 114762, 2024.

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.

A. M.  Chahande, Maibam, A., Krishnamurty, S., and R. Devi, N., ?Ultra-small Au nanoclusters with tailored photoluminescence properties using modified thiol ligands: a computational and experimental demonstration?, Particle & Particle Systems Characterization, vol. 41, no. 10, 2024.