C. Pratap Singh, Samal, P. Paramita, and Krishnamurty, S., ?Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study?, Theoretical Chemistry Accounts, vol. 140, no. 9, p. 132, 2021.

M.  Sahoo, Babu, P., Singh, C. Pratap, Krishnamurty, S., and Parida, K., ?Facile fabrication of nano silver phosphate on B-doped g-C3N4: an excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction?, Journal of Alloys and Compounds, vol. 898, p. 162853, 2022.

A. H.  Maneri, Singh, C. Pratap, Kumar, R., Maibam, A., and Krishnamurty, S., ?Mapping the finite-temperature behavior of conformations to their potential energy barriers: case studies on Si6B and Si5B clusters?, ACS Omega, vol. 7, no. 7, pp. 6167-6173, 2022.

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.

S.  Barik, Kharabe, G. Pandurang, Illathvalappil, R., Singh, C. Pratap, Kanheerampockil, F., Walko, P. S., Bhat, S. K., R. Devi, N., Vinod, C. P., Krishnamurty, S., and Kurungot, S., ?Active site engineering and theoretical aspects of ``Superhydrophilic'' nanostructure array enabling efficient overall water electrolysis?, Small, vol. 19, no. 50, 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.

P. Paramita Samal, Singh, C. Pratap, and Krishnamurty, S., ?Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations?, Applied Surface Science, vol. 614, p. 156066, 2023.

S.  Sreekantan, Singh, C. Pratap, Krishnamurty, S., and Marimuthu, B., ?Investigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical & experimental studies.?, Chemistry-An Asian Journal, vol. 18, no. 4, 2023.

N. S.  Samudre, Singh, C. Pratap, and Krishnamurty, S., ?Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations?, Molecular Simulation, vol. 49, no. 3, pp. 245-250, 2023.

P. Paramita Samal, Singh, C. Pratap, Tiwari, S., Shah, V., and Krishnamurty, S., ?Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study?, Computational and Theoretical Chemistry, vol. 1239, p. 114762, 2024.

K.  Gopalsamy, Singh, C. Pratap, Krishnamurty, S., and BabaRao, R., ?Metal-organic frameworks for enhanced hydrogen generation from syngas: a density functional theory approach?, CHEMPLUSCHEM, vol. 89, 2024.