Lithium-ion cells are currently the most promising electrochemical power sources. New high-
capacity electrodes made of silicon are presently under intensive study. Besides its high …

By using density functional theory, we have examined the electronic and spin properties of
endohedral and exohedral B 38 fullerene doped by 3 d transition metal atoms. According to …

To investigate the electron transport properties of hydrogenated amorphous silicon (a-Si: H),
a series of quantum simulations and electron transport analyses were performed. The target …

The electron transport properties of thiophene-benzene-based molecules attached to zigzag
graphene nanoribbon (ZGNR) electrodes are investigated using density functional theory …

The electron transport properties of polycyclic aromatic hydrocarbons (PAHs) with different
numbers of benzene rings tethered to narrow zigzag graphene nanoribbon (ZGNR) …

Using the non-equilibrium Green's function formalism and density functional theory, we have
performed a theoretical investigation of the electronic transport properties of borophene/B 12 …

The structure of the IrQ (ppy) 2 organometallic dual phosphorescent compound was
experimentally and theoretically investigated. The Metal-to-Ligand Charge Transfer toward …