biblio
Found 8 results
Filters: Keyword is Density Functional Theory (DFT) [Clear All Filters]
, “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.
, “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.
, “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.
, “Mimicking characteristics of cast iron for enhanced electrocatalytic dehydrogenation of methane”, Fuel, vol. 381, p. 133674, 2025.