Molecular electronics has recently attracted a lot of attention due to promising application in
nanoscale electronic devices. In this review we highlight recent results in this field, focusing …

Based on the first‐principles computational method and elastic scattering Green's function
theory, we have investigated the effect of gate electric field on electronic transport properties …

We theoretically investigate the electronic charge transport in a molecular system composed
of a donor group (dinitrobenzene) coupled to an acceptor group (dihydrophenazine) via a …

We present a study of the complex electronic behavior of a fullerene (C 60) molecule
attached to six leads (heterojunctions), which works as a three-dimension rectifier. In …

The ultimate goal of this paper is to introduce new links between the chemical response of
the molecule to the electric field and the physics of cell involving the molecule. Density …

We study the electronic transport properties of polymer molecular devices by applying first-
principles method. The results show that the electronic transport properties depend on …

We describe a class of organic molecular magnets based on zwitterionic molecules (betaine
derivatives) possessing donor, π bridge, and acceptor groups. Using extensive electronic …

We investigate theoretically the charge accumulated Q in a three-terminal molecular device
in the presence of an external electric field. Our approach is based on ab initio Hartree-Fock …

This paper introduces a new means to manipulate electronic structures and, consequently,
the electrical properties of molecular devices via gradual increase of number of nitrogen …

In the present work we simulate the transport properties and absorption spectra of the
organic compound ethyl red. This is the first theoretical study of a specific pH indicator …