biblio
, “Molecular and dissociative adsorption of oxygen on au-pd bimetallic clusters: role of composition and spin state of the cluster”, Acs Omega, vol. 4, no. 7, pp. 12687-12695, 2019.
, “Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters”, Physical Chemistry Chemical Physics, vol. 22, no. 40, pp. 23351-23359, 2020.
, “Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C”, Materials Advances, no. 1, 2021.
, “Exploring the structure and electronic properties of germanium doped boron clusters using density functional theory based global optimization method”, New Journal of Chemistry, vol. 46, no. 13, pp. 6244-6254, 2022.
, “First-principles investigation of the electrocatalytic reduction of CO2 on zirconium-based single-, double-, and triple-atom catalysts anchored on a graphitic carbon nitride monolayer”, ACS Applied Nano Materials, vol. 5, no. 10, pp. 15409-15417, 2022.
, “Probing the site-specific reactivity and catalytic activity of Ag-n (n=15-20) silver clusters”, ACS Omega, vol. 7, no. 23, pp. 19687-19693, 2022.
, “Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation”, Catalysis Science & Technology, vol. 12, no. 1, pp. 310-319, 2022.
, “Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction”, Inter., vol. 58, pp. 1345-1358, 2024.
, “Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation”, ChemPhysChem, vol. 25, no. 24, 2024.
, “Boosting the CO2 reduction activity of Cu double-atom catalysts through coordination environment engineering”, Sustainable Energy & Fuels, vol. 9, no. 20, 2025.