Research in the Gezelter group involves theoretical and computational studies of the dynamics of complex, condensed-matter systems. The mechanism of heat and mass transport at complex interfaces is of particular interest.  The group simulates metallic nanoparticles in liquid environments, lipid bilayers, the phase transitions of water, and glass-forming metals.

The major goal is to arrive at simple models that can explain the unexpected and emergent behavior of these systems. A second, but equally important goal is to develop and test novel theoretical methods that will advance computer simulation as a tool for research in the chemical sciences.

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. A large component of the research in the group is the development of efficient algorithms to perform molecular dynamics simulations and to obtain useful information from them. We are particularly interested in O(N) methods for computing electrostatic interactions as well as non-equilibrium simulation methods.