Direct approach for the electron transport through molecules. Academic Article uri icon


  • A very simple, straightforward, and easy to implement fully ab initio procedure for the determination of current-voltage characteristics in molecular junctions is presented. Application of this procedure predicts reasonably well the experimental findings for low bias voltages of a break junction experiment and can help us to characterize its geometry.

published proceedings

  • J Chem Phys

author list (cited authors)

  • Ortiz, D. O., & Seminario, J. M.

citation count

  • 19

complete list of authors

  • Ortiz, Diego O||Seminario, Jorge M

publication date

  • September 2007