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Browsing by Subject density functional theory

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Showing results 1 to 12 of 12
Issue DateTitleAuthor(s)
20-May-2024Ab initio study of metal-decorated carbon and silicon prismanes as the selective CO2 adsorbentsSalem, M A.; Jalali, A; Maleki, F G; Kumar, A; Kaya, S; Sangwan, R
16-Oct-2021Bandgap tunability in a one-dimensional systemWadhwa, P.; Kumar, S.; Kumar, T. J. D.; Shukla, A.; Kumar, R.
12-May-2024Basis Set Superposition Error: Effects of the Boys‒Bernardi Correction on the DFT Modeling of Hydrogen Sorption on Low-Dimensional Carbon NanomaterialsAlantev, K.V.; Babailova, D.V.; Kaplun, M.V.; Anikina, E.V.; Ahuja, R.
23-Oct-2024Defect-Engineering of 2D Dichalcogenide VSe2 to Enhance Ammonia Sensing: Acumens from DFT CalculationsSanyal, G.; Kaur, S.P.; Rout, C.S.; Chakraborty, B.
21-Jul-2021Density functional theory study of Li-Functionalized nanoporous R‑Graphyne−Metal−Organic frameworks for reversible hydrogen storageSathe, R. Y.; Ussama, M.; Bae, H.; Lee, H.; Kumar, T. J. D.
8-Oct-2021Electronic structure calculations of hydrogen storage in Lithium-Decorated Metal-Graphyne frameworkKumar, S.; Kumar, T. J. D.
30-Aug-2021First principles investigation of topological phase in XMR material TmSb under hydrostatic pressureWadhwa, P.; Kumar, S.; Shukla, A.; Kumar, R.
2-Jul-2024Janus Functionalized Boron-Nitride Nanosystems as a Potential Application for Absorber Layer in Solar CellsRoondhe, B; Roondhe, V; Shukla, A; Shukla, S; Luo, W; Ahuja, R; Saxena, S
27-Oct-2021Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculationsBovornratanaraks, T.; Ahuja, R.; Tsuppayakorn-aek, P.
10-Jun-2021Signatures of non-trivial band topology in LaAs/LaBi heterostructureWadhwa, P.; Kumar, T. J. D.; Shukla, A.; Kumar, R.
27-Sep-2022Strong Optical Excitation and High ThermoelectricPerformance in 2D Holey-Phosphorene MonolayerKhossoss, N.; Singh, D.; Luo, W.; Ahuja, R.
30-Oct-2022Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable BatteriesDeb, J.; Ahuja, R.; Sarkar, U.
Showing results 1 to 12 of 12