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.

D.  Manzoor, Krishnamurty, S., and Pal, S., ?Contriving a catalytically active structure from an inert conformation: a density functionalinvestigation of Al, Hf, and Ge doping of Au-20 tetrahedral clusters?, Journal of Physical Chemistry C, vol. 120, no. 35, pp. 19636-19641, 2016.

T. Singh Verma, Samal, P. Paramita, Selvaraj, K., and Krishnamurty, S., ?Can Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study?, ChemPhysChem, vol. 24, no. 12, 2023.

N.  Mohanta, Samal, P. Paramita, Pandey, A. M., Mondal, S., Krishnamurty, S., and Gnanaprakasam, B., ?Catalyst-assisted selective vinylation and methylallylation of a quaternary carbon center using tert-butyl acetate?, Journal of Organic Chemistry, vol. 88, no. 14, pp. 9686-9703, 2023.

P.  Patil, Maibam, A., Sangale, S. S., Mann, D. Singh, Lee, H. - J., Krishnamurty, S., Kwon, S. - N., and Na, S. - I., ?Chemical bridge-mediated heterojunction electron transport layers enable efficient and stable perovskite solar cells?, ACS Applied Materials and Interfaces, vol. 15, no. 24, pp. 29597-29608, 2023.

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.

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.