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“DFT based assay for tailor-made terpyridine ligand-metal complexation properties”, Molecular Simulations, vol. 42, no. 8, pp. 618-627, 2016.
, “Au26: a case of fluxionality/co-existence”, Physical Chemistry Chemical Physics , vol. 20, no. 13, pp. 8616-8623, 2018.
, “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.
, “Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels”, New Journal of Chemistry, vol. 45, no. 18, pp. 8217-8227, 2021.
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