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Filters: Author is Selvaraj, Kaliaperumal and Keyword is Density Functional Theory (DFT) [Clear All Filters]
, “Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction”, Inter., vol. 58, pp. 1345-1358, 2024.
, “Dependence of Si-29 NMR chemical shielding properties of precursor silicate species, Q(0) on its local structure at the pre-nucleation stages of zeolite synthesis - a DFT based computational correlation”, Microporous and Mesoporous Materials, vol. 122, no. 1-3, pp. 105-113, 2009.