Browsing by Author "Aksu, Huseyin"

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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 ...
CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

Tinnin, Jacob; Aksu, Huseyin; Tong, Zhengqing; Zhang, Pengzhi; Geva, Eitan; Dunietz, Barry D.; Sun, Xiang (American Institute of Physics Inc., 2021)

In this paper, we present CTRAMER (Charge-Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory)-an open-source software package for calculating interfacial charge-transfer (CT) rate constants in ...