The groups research is concerned with structural and dynamic processes in condensed phase systems like liquids, glasses, biological membranes and nanoparticles. An understanding of molecular dynamics in these systems is crucial to addressing fundamental problems in chemistry, biology, and materials science at the molecular level - problems such as the bioavailability of drug molecules, the rates of chemical reactions in solution, the mechanism for anesthesia, and the bulk properties amorphous materials. 

Softwares:
OOPSE, the object-oriented parallel simulation engine, is the group's primary molecular dynamics code and is available with a permissive open source license.
Jmol is a Java-based viewer for computational chemistry that was handed over to a group of very talented Java programmers. Jmol is available under the GNU public license.
Tilted RSA is a code which can perform Random Sequential Adsorption simulations on extremely simple models for molecules which land on surfaces. It's free for download.
xyz2pov is a program which translates standard xyz trajectory files into scripts which can be rendered with the ubiquitous PovRay rendering engine.It's free for download.

Contact

Dan Gezelter
Department of Chemistry & Biochemistry
University of Notre Dame
251 Nieuwland Science Hall
Notre Dame, IN 46556
E-mail: gezelter@nd.edu
Phone: (574) 631-7595
Fax: (574) 631-6652