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.

S.  Saharan, Ghanekar, U., Shivankar, B. R., and Meena, S., ?High-capacity V2N MXene for multivalent ion batteries: an Ab initio study?, Journal of Physical Chemistry C, vol. 128, no. 31, pp. 12840-12848, 2024.

B. R.  Shivankar, Bhandare, V. Vishnu, Joshi, K., S., P. Vishal, Dhotare, P. Shrikant, Sonawane, K. Dasharath, and Krishnamurty, S., ?Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling?, Journal of Biomolecular Structure & Dynamics, 2024.

H. J.  Bharathkumar, Shivankar, B. R., Krishnamurty, S., Chen, D., Caruso, R. A., and Krishnamoorthy, K., ?Polyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis?, CATALYSIS SCIENCE & TECHNOLOGY, vol. 14, no. 12, pp. 3416-3423, 2024.

A. P.  Jadhav, Singh, A. Kumar, Shivankar, B. R., Siby, J., Krishnamurty, S., Krishnamoorthy, K., and Nithyanandhan, J., ?Effect of cyclization and alkyl group wrapping in visible-light-active unsymmetrical squaraine dyes for dye-sensitized solar cells?, ACS Applied Energy Materials, vol. 8, no. 8, pp. 5017-5030, 2025.

M. U.  Singh, Jadhav, S. D., Shivankar, B. R., Pandikassala, A., Kumar, Y., Krishnamurty, S., Vinod, C. P., and Kurungot, S., ?Hot injection assisted electronically modulated twin and grain boundary rich sub-2 nm pt3co alloy resistant to phosphate ion for PEMFCs?, Small, vol. 21, no. 20, 2025.