Single‐atom catalysts have attracted much attention. Reported herein is that regulating
charge transfer of lattice oxygen atoms in serial single‐atom‐doped titania enables tunable …

In order to explain the disagreement between present theoretical and experimental
investigations on the stability of hydrogenated graphene, we have systematically studied …

We investigate spin splitting in zigzag graphene nanoribbons (ZGNRs) under non-uniform
uniaxial strains. The non-uniform strain can be achieved by applying positive strain to one …

Using nonequilibrium Green's functions in combination with the density functional theory, we
investigate the spin-dependent electronic transport properties of two nanostructure devices …

By using the nonequilibrium Green's function method combined with density functional
theory, we investigate the spin transport properties of an azulene-like molecule sandwiched …

By combining non-equilibrium Green's function (NEGF) with density functional theory (DFT),
we systematically study the spin-related transport properties of the heterostructures …

Using density functional theory combined with nonequilibrium Green's function formalism,
we investigate the transport properties of zigzag graphene nanoribbons (ZGNRs) under …