K.  Ghatak, Sengupta, T., Krishnamurty, S., and Pal, S., ?Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation?, Theoretical Chemistry Accounts , vol. 134, no. 1, p. 1597, 2014.

P. Paramita Samal, Singh, C. Pratap, and Krishnamurty, S., ?Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations?, Applied Surface Science, vol. 614, p. 156066, 2023.

T. Singh Verma, Dar, A. Hassan, Dar, M. Ahmad, Selvaraj, K., and Krishnamurty, S., ?Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction?, Inter., vol. 58, pp. 1345-1358, 2024.

S.  Amin, Krishnamurty, S., Dar, M. Ahmad, and Joshi, K., ?Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation?, ChemPhysChem, vol. 25, no. 24, 2024.

A.  Maibam, Orhan, I. B., Krishnamurty, S., Russo, S. P., and BabaRao, R., ?Surface electronic properties-driven electrocatalytic nitrogen reduction on metal-conjugated porphyrin 2D-MOFs?, ACS Applied Materials and Interfaces, vol. 16, no. 7, pp. 8707-8716, 2024.

T. Singh Verma, R. Devi, N., and Krishnamurty, S., ?Mimicking characteristics of cast iron for enhanced electrocatalytic dehydrogenation of methane?, Fuel, vol. 381, p. 133674, 2025.