biblio

Found 12 results
Filters: Author is Joshi, Kavita and Keyword is DFT  [Clear All Filters]
2019
N. Kenge, Pitale, S., and Joshi, K., “Nature of electrophilic oxygen: insights from periodic density functional theory investigations”, Surface Science, vol. 679, pp. 188-195, 2019.
2020
S. Mehta, Agarwal, S., Kenge, N., Mekala, S. Prasad, Patil, V., Raja, T., and Joshi, K., “Mixed metal oxide: a new class of catalyst for methanol activation”, Applied Surface Science, vol. 534, p. 147449, 2020.
2022
S. Mehta and Joshi, K., “From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study”, Applied Surface Science, vol. 602, p. 154150, 2022.
S. Agarwal and Joshi, K., “Looking beyond adsorption energies to understand interactions at surface using machine learning”, ChemistrySelect, vol. 7, no. 39, p. e202202414, 2022.
A. Nair, Kenge, N., and Joshi, K., “Role of facet in the competitive pathway of ethylene epoxidation”, Surface Science, vol. 716, p. 121954, 2022.
2023
S. Mehta and Joshi, K., “Electronic fingerprints for diverse interactions of methanol with various Zn-based systems”, Surface Science, vol. 736, p. 122350, 2023.
A. Bajpai, Mehta, S., Joshi, K., and Kumar, S., “Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction”, International Journal of Hydrogen Energy, vol. 48, no. 63, pp. 24328-24341, 2023.
2024
K. Thakkar and Joshi, K., “Exploring the catalytic potential of Mg-Cu alloys for enhanced activity toward CO2 hydrogenation”, Molecular Catalysis , vol. 556, 2024.
S. Mehta, Kasabe, M., Umbarkar, S. B., and Joshi, K., “From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions”, Applied Surface Science, vol. 669, p. 160527, 2024.
P. Pandinhare Puthiyaveetil, Nair, A., Dilwale, S., Kurian, M., Joshi, K., and Kurungot, S., “Insights on prussian blue analogue cathode material engineered with polypyrrole surface protection layer for aqueous rechargeable zinc metal battery”, Small, 2024.
K. Thakkar and Joshi, K., “Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation”, Journal of Molecular Graphics and Modelling , vol. 126, 2024.
A. Nair and Joshi, K., “What leads to direct epoxidation? an exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)”, Computational Materials Science , vol. 239, 2024.