Within the celebrated Su-Schrieffer-Heeger model including electron-lattice and electron-
electron interactions, the electronic ground state of polyacene (n-acene) is studied as a …

Using benzenediamine and benzenedithiol molecular junctions as benchmarks, we
investigate the widespread analysis of the quantum transport conductance in terms of the …

We demonstrate that chemically well-defined aromatic self-assembled monolayers (SAMs)
bonded via a carboxylate head group to surfaces of ferromagnetic (FM= Co, Ni, Fe) …

The first-principles calculation with the nonequilibrium Green's function formalism is
employed to comprehensively demonstrate that the mechanical strain and anchoring group …

Structural, electronic and adsorption characteristics of TM@ C 70 (TM= V, Cr, Mn, Fe, Co, Ni)
endohedral fullerenes are addressed by first principles calculations, through density …

Understanding the spin-dependent electron transport through a single molecular junction
will provide in-depth knowledge to construct efficient molecular spintronic devices. The …

Molecular switches based on functionalized graphene nanoribbons (GNRs) are of great
interest in the development of nanoelectronics. In experiment, it was found that a significant …

A single molecular junction can act as spintronic device when a molecule coupled with
magnetic electrodes. Various analyses have been done to understand the spin transport …

A first principles study, through Density Functional Theory combined with Non-Equilibrium
Green's Function Formalism, is addressed on the spin dependent electronic properties of …

A new revolution in electronics is molecular spintronics, with the contemporary evolution of
the two novel disciplines of spintronics and molecular electronics. The key point is the …