H. Sekhar De, Krishnamurty, S., and Pal, S., ?Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters?, Journal of Physical Chemistry C, vol. 113, no. 17, pp. 7101-7106, 2009.

S.  Das, Pal, S., and Krishnamurty, S., ?Dinitrogen activation by silicon and phosphorus doped aluminum clusters?, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.

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.

D.  Kumar, Krishnamurty, S., and Pal, S., ?Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters?, Journal of Physical Chemistry C, vol. 121, no. 47, pp. 26493-26498, 2017.

D.  Kumar, Govindaraja, T., Krishnamurty, S., Kaliaperumal, S., and Pal, S., ?Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study?, Physical Chemistry Chemical Physics , vol. 20, no. 41, pp. 26506-26512, 2018.

A.  Maibam, Govindaraja, T., Selvaraj, K., and Krishnamurty, S., ?Dinitrogen activation on graphene anchored single atom catalysts: local site activity or surface phenomena?, Journal of Physical Chemistry C, vol. 123, no. 45, pp. 27492-27500, 2019.

K. Chandran Ranjeesh, George, L., Maibam, A., Krishnamurty, S., and Babu, S. Santhosh, ?Durable metalloporphyrin 2D-polymer for photocatalytic hydrogen and oxygen evolution from river and sea waters?, ChemCatChem, vol. 13, no. 7, pp. 1717-1721, 2021.

A. P.  Jadhav, Singh, A. Kumar, Maibam, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?D-A-D-based unsymmetrical thiosquaraine dye for the dye-sensitized solar cells(dagger)?, Photochemistry and Photobiology, vol. 99, no. 2, pp. 529-537, 2023.

V.  Kumar, Javaregowda, B. H., Devasia, G., Narayanan, A., Krishnamurty, S., Krishnamoorthy, K., and Babu, S. Santhosh, ?Diamondoid all-carbon porous aromatic framework host for lithium-sulfur batteries?, Small, vol. 21, no. 23, p. 2500388, 2025.

M. P. K.  Anees, Iniyan, S., Singh, C. Pratap, Kathiresan, M., Krishnamurty, S., and Mal, S. Sankar, ?Dual-functional phosphomolybdic acid-polypyrrole-ionic liquid nanocomposites for energy storage and hydrogen evolution: experimental and theoretical studies?, Dalton Transactions, vol. 55, no. 3, pp. 1455-1472, 2026.