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physics.chem-ph2022
Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study
Rakesh K. Sahoo, P. Kour, Sridhar Sahu
This work reports the hydrogen storage, and delivery capacities of Sc and Y functionalized [1,1]paracyclophane using dispersion corrected density functional theory calculations. Th…
physics.chem-ph2019
Theoretical studies on anisotropic charge mobility, band structure, and non-linear optical calculations of ambipolar type organic semiconductors
Smruti R. Sahoo, Rudranarayan Khatua, Suryakanti Debata +2
The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first…