Spintronics, which uses the spin of electrons for information processing, is viewed as one of
the most promising next‐generation information technology with high speed and low energy …

By using nonequilibrium Green's functions in combination with the density functional theory,
we investigate the spin transport properties of manganese porphyrin-based spintronic …

Here, in this work we have designed a molecular bridge structure which can be used as a
spin filter where the prototypical highly ferromagnetic m-phenylene connected bis (aminoxyl) …

Molecular electronics has proven to extend physical limit of Moore's law since molecules are
the main operators in electronic circuitry. We investigated high-performance nanoelectronics …

The coordination environment of metal atoms in single-atom catalysts (SACs) has a greater
impact on the catalytic performance of electrocatalysts. However, the influence mechanism …

Based on density functional theory and nonequilibrium Green's function method, we
systematically investigated the hydrogenated effects on the stability, electronic and magnetic …

Using ab-initio numerical methods, we explore the spin-dependent transport and
thermoelectric properties of a spin-crossover molecule (ie, iron complex of 2-(1H-pyrazol-1 …

Spin transport properties of single rhenium phthalocyanine (RePc) and double-rhenium
phthalocyanine (Re 2 Pc 2) molecular devices with gold electrodes have been investigated …

Carbon xerogel was prepared by a sol–gel technique by mixing formaldehyde with
dissolved resorcinol in acetone solution using picric acid as a catalyst, followed by pyrolysis …

Using first-principles calculations based on density functional theory and the nonequilibrium
Green's function formalism, we studied the spin transport through metal-phthalocyanine …