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.

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.

K. Balaso Ingole, Deshmukh, S. Suresh, Verma, T. Singh, Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Triazatruxene amine donor-based visible-light-responsive unsymmetrical squaraine dyes for dye-sensitized solar cells?, ACS Applied Energy Materials, vol. 7, no. 18, pp. 7982-7991, 2024.

T. Singh Verma, Selvaraj, K., and Krishnamurty, S., ?Effect of doping on electrocatalytic dehydrogenation and hydrogenation of methyl decalin-methyl naphthalene system?, Journal of Physical Chemistry C, vol. 129, no. 5, pp. 2367-2380, 2025.

S.  Kumar, Verma, T. Singh, and Selvaraj, K., ?Harnessing AEM electrolyzer-level performance through strategically designing the electronic structure of electrocatalysts, enabling dynamic functional switching?, ACS Catalysis, vol. 15, no. 23, pp. 19968-19983, 2025.

B. R.  Shivankar, Verma, T. Singh, and Krishnamurty, S., ?In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers?, International Journal of Hydrogen Energy, vol. 133, pp. 91-100, 2025.

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.

S. Vidya Cherukuthota, Mathew, E., Verma, T. Singh, Joshi, K., and Selvaraj, K., ?Rational design of hydrophobic Cu/CuO electrodes for electrochemical oxygenation of tetralin: a strategic approach?, ChemSusChem, vol. 18, no. 16, 2025.