Event Information
Preston MacDougall
(Middle Tennessee State University)
New tools for molecular visualization with potential applications in drug design and molecular electronics
Departmental Seminar
New tools for molecular visualization with potential applications in drug design and molecular electronics
- Abstract:
- We present two new tools for molecular visualization. These tools are complementary to one another in that they both explore topological properties of electron density distributions. However, one operates in position-space, while the other does so in momentum-space. We also present applications to molecules that highlight the potential utility of these tools to drug design and molecular electronics. EVolVis (an abbreviation of electronic volume visualizer) enables the user to interactively explore a moleculešs electronic charge density for topological features that are associated with a range of reactive sites.
This tool is an extension of the now widely used "Bader analysis."
In an analogous manner, the electron dynamics of prototypes of molecular
wires and diodes are probed without reliance on independent particle models. Topological transitions due to external electric fields are graphically monitored in momentum-space.
Host: David Beratan
Departmental Seminar