B. S.  Kulkarni, Krishnamurty, S., and Pal, S., ?Size- and shape-sensitive reactivity behavior of Al-n(n=2-5, 13, 30, and 100) clusters toward the N-2 molecule: a first-principles investigation?, Journal of Physical Chemistry C, vol. 115, no. 30, pp. 14615-14623, 2011.

K.  Joshi, Krishnamurty, S., and Dar, M. Ahmad, ?Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters?, Physical Chemistry Chemical Physics, vol. 22, no. 40, pp. 23351-23359, 2020.

P. Paramita Samal, Poonam,, and Krishnamurty, S., ?Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene?, vol. 566, p. 150586, 2021.

S. B.  Nikam, Singh, C. Pratap, Krishnamurty, S., and Asha, S. K., ?Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization?, European Polymer Journal, vol. 181, p. 111676, 2022.

C. Pratap Singh and Krishnamurty, S., ?Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: a first principles perspective?, International Journal of Hydrogen Energy, vol. 47, no. 87, pp. 36873-36885, 2022.

N.  Singh, Putla, S. Babu, Singh, C. Pratap, Kalbande, P. Narayan, Choudhary, P., Krishnamurty, S., Krishnan, V., Bhatte, K., and Sudarsanam, P., ?Shape-controlled MoO3/MnO x nanocatalyst for the selective synthesis of 2-phenylquinoxaline drug motifs?, ACS Applied Nano Materials, vol. 6, no. 24, pp. 23442-23453, 2023.

I. S.  Nawghare, Singh, A. Kumar, Maibam, A., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Steric and electronic effect in unsymmetrical squaraine dyes for dye-sensitized solar cells?, Journal of physical chemistry C , vol. 127, pp. 22473-22488, 2023.

A.  Dekshinamoorthy, Samal, P. Paramita, Krishnamurty, S., Khatri, P. K., Jain, S. Lata, Ray, A., and Vijayaraghavan, S., ?Sulfonated zinc phthalocyanine coating as an efficient and ecofriendly corrosion inhibitor for copper surfaces: an in silico led design and its experimental validation?, Langmuir, vol. 39, no. 48, pp. 17295-17307, 2023.

K.  Asokan, Bhagyasree, T. M., Devasia, G., Krishnamurty, S., Solim, S., Rueda, L., Al-Mohannadi, D. M., Al-Hashimi, M., Kakosimos, K., and Babu, S. Santhosh, ?Scalable approach using a gC3N4 -covalent organic framework hybrid catalyst towards sustainable hydrogen production from seawater and wastewater?, CHEMICAL SCIENCE, vol. 15, no. 33, pp. 13381-13388, 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.

A.  Kumar, Bhatt, S., Samal, P. Paramita, Krishnamurty, S., and Jain, S. L., ?Synergistic combination of ZnCl2/Cu-BTC MOF for the photocatalytic oxidative deamination of benzylamines using CO2 under visible-light irradiation?, ACS Applied Engineering Materials, vol. 2, no. 8, pp. 2095?2101, 2024.

B. H.  Javaregowda, Kargude, R., Birajdar, S., Shivankar, B., Krishnamurty, S., Jones, L. A., Caruso, R. A., and Krishnamoorthy, K., ?Synergistic effect of lactam and pyridine nitrogen on polysulfide chemisorption and electrocatalysis in lithium sulfur batteries?, ACS APPLIED MATERIALS & INTERFACES, vol. 16, pp. 42059-42068, 2024.