biblio

Found 5 results
Filters: Keyword is DFT calculation  [Clear All Filters]
2019
R. Goswami, Seal, N., Dash, S. Ranjan, Tyagi, A., and Neogi, S., “Devising chemically robust and cationic Ni(II)-MOF with nitrogen-rich micropores for moisture-tolerant CO2 capture: highly regenerative and ultrafast colorimetric sensor for TNP and multiple Oxo-anions in water with theoretical revelation”, ACS Applied Materials & Interfaces, vol. 11, no. 43, pp. 40134-40150, 2019.
2020
S. Ch. Sarma, Kaja, S. Manoj, Mishra, V., Vinod, C. Prabhakara, and Peter, S. C., “Tweaking palladium electronic structure to attain oxygen reduction activity superior to platinum/C”, ACS Applied Energy Materials, vol. 3, no. 7, pp. 6127-6132, 2020.
2021
V. K. Raj, Dhote, P. S. S., Vanka, K., and Ramana, C. V. V., “Gold-catalyzed complementary nitroalkyne internal redox process: a DFT study”, Frontiers in Chemistry, vol. 9, p. 689780, 2021.
2023
G. Masilamani, Krishna, G. Rama, Debnath, S., and Bedi, A., “Origin of optoelectronic contradictions in 3,4-cycloalkyl[c]-chalcogenophenes: a computational study”, Polymers, vol. 15, no. 21, p. 4240, 2023.
2024
V. Jeyavani, Kondhekar, D., Bhati, M., Dev, S., Joshi, K., R. Devi, N., and Mukherjee, S. Porel, “Remarkable SO2 and H2S resistant ability on CO oxidation by unique Pd/WO3 3D hollow sphere nanocatalyst: correlating structure-activity relationships on SO2 exposure”, ACS Applied Energy Materials, vol. 7, no. 4, pp. 1476-1487, 2024.