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, “Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study”, Theoretical Chemistry Accounts, vol. 140, no. 9, p. 132, 2021.
, “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.
, “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.
, “Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization”, European Polymer Journal, vol. 181, p. 111676, 2022.
, “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.
, “Active site engineering and theoretical aspects of ``Superhydrophilic'' nanostructure array enabling efficient overall water electrolysis”, Small, vol. 19, no. 50, 2023.
, “Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study”, Applied Surface Science, vol. 619, p. 156745, 2023.
, “Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations”, Applied Surface Science, vol. 614, p. 156066, 2023.
, “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.
, “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.