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“Size- and shape-sensitive reactivity behavior of Al-n(n=2-5, 13, 30, and 100) clusters toward the N-2 molecule: a first-principles investigation”, Journal of Physical Chemistry C, vol. 115, no. 30, pp. 14615-14623, 2011.
, “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.
, “Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene”, vol. 566, p. 150586, 2021.
, “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.
, “Shape-controlled MoO3/MnO x nanocatalyst for the selective synthesis of 2-phenylquinoxaline drug motifs”, ACS Applied Nano Materials, vol. 6, no. 24, pp. 23442-23453, 2023.
, “Steric and electronic effect in unsymmetrical squaraine dyes for dye-sensitized solar cells”, Journal of physical chemistry C , vol. 127, pp. 22473-22488, 2023.
, “Sulfonated zinc phthalocyanine coating as an efficient and ecofriendly corrosion inhibitor for copper surfaces: an in silico led design and its experimental validation”, Langmuir, vol. 39, no. 48, pp. 17295-17307, 2023.
, “Surface electronic properties-driven electrocatalytic nitrogen reduction on metal-conjugated porphyrin 2D-MOFs”, ACS Applied Materials and Interfaces, vol. 16, no. 7, pp. 8707-8716, 2024.
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