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Filters: Keyword is DFT and Author is Joshi, Kavita [Clear All Filters]
“Nature of electrophilic oxygen: insights from periodic density functional theory investigations”, Surface Science, vol. 679, pp. 188-195, 2019.
, “Mixed metal oxide: a new class of catalyst for methanol activation”, Applied Surface Science, vol. 534, p. 147449, 2020.
, “From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study”, Applied Surface Science, vol. 602, p. 154150, 2022.
, “Looking beyond adsorption energies to understand interactions at surface using machine learning”, ChemistrySelect, vol. 7, no. 39, p. e202202414, 2022.
, “Role of facet in the competitive pathway of ethylene epoxidation”, Surface Science, vol. 716, p. 121954, 2022.
, “Electronic fingerprints for diverse interactions of methanol with various Zn-based systems”, Surface Science, vol. 736, p. 122350, 2023.
, “Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction”, International Journal of Hydrogen Energy, vol. 48, no. 63, pp. 24328-24341, 2023.
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