In this review article, we have outlined major factors which decide the electron transport
properties through two probe aromatic molecular junctions using DFT+ NEGF framework …

The conductance of a single molecule transport junction comprising anthracene molecular
junction (AMJ) with fullerene as alligator clips was investigated using ab-initio density …

There are fewer components in the nanoelectronics industry that do not use some kind of
molecular junctions or interface. In general, many nanoelectronic devices have layered …

The transport properties of beryllium doped anthracene molecular junction are investigated
using density functional non-equillibrium Green's function method. The equilibrium …

We have investigated the charge transport properties of molecular junction using density
functional theory in combination with the non-equilibrium Green's function. The charge …

One key issue for the development of molecular electronic devices is to understand the
electron transport of single-molecule junctions. In this work, we explore the electron …

The conductance of a molecular device is sensitive to the contact geometry between the
molecules and the probing electrodes. Combining the density functional theory calculations …

We have used the non-equilibrium Green's function in combination with the density
functional theory to investigate the quantum transport properties of the molecular junctions …

As promising building blocks for molecular electronics, organic molecules have attracted
intense research interest. Metal-molecule-metal junctions are often used as testbeds for …

We apply the NEGF+ DFT technique to study the effect of anchoring groups on the electronic
transport properties of a single pyrene molecule attached to two Au electrodes via three …