En este trabajo presentamos el estudio detallado de la estabilidad del estado fundamental de sistemas moleculares pequeños utilizando distintos métodos numéricos. El objetivo principal de este trabajo es la obtención de ...

Considerable advances in the field of molecular electronics have been achieved over the recent years. One persistent challenge, however, is the exploitation of the electronic properties of molecules fully integrated into ...

The electronic energy and the polarizability of a confined hydrogen molecular ion in the ground state and the first excited state, for cavities of different volumes, are calculated using the variational method. In the ...

In this paper, we present a new finding, the basis electronic activity (BEA) of molecular systems; it corresponds to the significant, although nonreactive, vibrationally induced electronic activity that takes place in any ...

In this work we have studied the electronic structure of finite polyacetylene chains with structural oxygen-bonding models following data from 13C-NMR experiments. We have used a combination of Austin Method One and ...

In this work, the multicenter continuum-distorted-wave (CDW) eikonal-initial-state (EIS) model is introduced. In contrast to previously reported CDW EIS analyses for electron-molecule collisions, in which the ionized ...