| Modeling
and model validation is always important to the interpretation of physical
measurements. Density-functional calculations are being used to study the
geometry, stability, and conduction mechanisms in electrically-active molecules.
Additionally, the results from these calculations are also used as for modeling
through-molecule charge transport using analytic theories. For more information, contact: Dr. Carlos A. Gonzalez 301-975-4063 carlos.gonzalez@nist.gov |