Browsing by Author "Bhandari, Srijana"

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Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range-Separated Hybrid Functional

Bhandari, Srijana; Yamada, Atsushi; Hoskins, Austin; Payne, Jameson; Aksu, Huseyin; Dunietz, Barry D. (Wiley-VCH Verlag, 2021)

Range-separated hybrid (RSH) functionals have been recently used to overcome the tendency of traditional density functional theory (DFT) calculations to overestimate the conductance of molecular junctions. Non-equilibrium ...