Overview
Our 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. The interesting dynamical processes in these systems are rare but important events, and computational methods must be developed to study these events in amorphous materials and in systems of biological interest.

We are currently concerned with with several specific research areas: mainly the diffusive hopping of small molecules in biological membranes and the anomalous dynamics of metal atoms in metallic glasses and nanoparticles.

We also have a sizable effort towards the development and characterization of fast models for liquid water. One of the most exciting results in our laboratory has been the discovery of a novel ice structure that has never been seen before.

Because the systems studied are often complex many-body systems, it is necessary to utilize the analytical methods of statistical mechanics as well as state-of-the-art methods of computer simulation involving molecular dynamics and Monte Carlo techniques. A large component of the research in Professor Gezelter's group is the development of efficient algorithms to perform these simulations and to obtain useful information from them. We are particularly interested in coarse-grained and molecular-scale models for the interactions between molecules.