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, “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.
, “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.
, “Computational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers”, Journal of Molecular Recognition, vol. 28, no. 7, pp. 427-437, 2015.
, “Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations”, Applied Surface Science, vol. 614, p. 156066, 2023.