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, “Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation”, Theoretical Chemistry Accounts , vol. 134, no. 1, p. 1597, 2014.
, “Contriving a catalytically active structure from an inert conformation: a density functionalinvestigation of Al, Hf, and Ge doping of Au-20 tetrahedral clusters”, Journal of Physical Chemistry C, vol. 120, no. 35, pp. 19636-19641, 2016.
, “Can Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study”, ChemPhysChem, vol. 24, no. 12, 2023.
, “Catalyst-assisted selective vinylation and methylallylation of a quaternary carbon center using tert-butyl acetate”, Journal of Organic Chemistry, vol. 88, no. 14, pp. 9686-9703, 2023.
, “Chemical bridge-mediated heterojunction electron transport layers enable efficient and stable perovskite solar cells”, ACS Applied Materials and Interfaces, vol. 15, no. 24, pp. 29597-29608, 2023.
, “Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study”, Applied Surface Science, vol. 619, p. 156745, 2023.
, “Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction”, Inter., vol. 58, pp. 1345-1358, 2024.
, “Clove essential oil-supported disposable in-tip cellulose paper (DICP) device for facile extraction of anesthetic drugs from postmortem samples: a white analytical toxicology (WAT) approach”, Sustainable Chemistry and Pharmacy, vol. 45, p. 102010, 2025.
, “CO2, N2 and H2 adsorption in Zn2+-containing zeolites and metal-organic frameworks”, Physical Chemistry Chemical Physics, vol. 28, no. 8, pp. 5161-5174, 2026.