M. Ahmad Dar and Krishnamurty, S., ?Molecular and dissociative adsorption of oxygen on au-pd bimetallic clusters: role of composition and spin state of the cluster?, Acs Omega, vol. 4, no. 7, pp. 12687-12695, 2019.

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.

A.  Maibam, Krishnamurty, S., and Dar, M. Ahmad, ?Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C?, Materials Advances, no. 1, 2021.

I.  Anis, Dar, M. Saleem, Rather, G. Mohammad, and Dar, M. Ahmad, ?Exploring the structure and electronic properties of germanium doped boron clusters using density functional theory based global optimization method?, New Journal of Chemistry, vol. 46, no. 13, pp. 6244-6254, 2022.

A.  Hassan, Anis, I., Shafi, S., Assad, A., Rasool, A., Khanam, R., Bhat, G. Ahmad, Krishnamurty, S., and Dar, M. Ahmad, ?First-principles investigation of the electrocatalytic reduction of CO2 on zirconium-based single-, double-, and triple-atom catalysts anchored on a graphitic carbon nitride monolayer?, ACS Applied Nano Materials, vol. 5, no. 10, pp. 15409-15417, 2022.

I.  Anis, Dar, M. Saleem, Bhat, G. Ahmad, Rather, G. Mohammad, and Dar, M. Ahmad, ?Probing the site-specific reactivity and catalytic activity of Ag-n (n=15-20) silver clusters?, ACS Omega, vol. 7, no. 23, pp. 19687-19693, 2022.

A.  Rasool, Anis, I., Dixit, M., Maibam, A., Hassan, A., Krishnamurty, S., and Dar, M. Ahmad, ?Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation?, Catalysis Science & Technology, vol. 12, no. 1, pp. 310-319, 2022.

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.

S.  Amin, Krishnamurty, S., and Dar, M. Ahmad, ?Boosting the CO2 reduction activity of Cu double-atom catalysts through coordination environment engineering?, Sustainable Energy & Fuels, vol. 9, no. 20, 2025.