The Chicago Center for Theoretical Chemistry (CCTCh) performs state-of-the-art research in theoretical and computational chemistry, materials science, and biophysics.

The nine faculty members and their research groups develop and apply novel computational and analytical techniques, and push the frontiers of electronic structure, statistical mechanics, and chemical dynamics.

The CCTCh serves as a vehicle to highlight the breadth of theoretical chemistry traditionally found at the University, including its ongoing research activities and long history. The primary missions of the CCTCh are to foster research and raise visibility within this area of great present and past strength at the University, and to strengthen collaboration and recruiting efforts of faculty members, postdocs, and students.

RESEARCH AREAS

BIOPHYSICS

Researchers in CCTCh use state of the art theoretical and computational techniques to probe a variety of biophysical processes and discover new unifying principles governing these complex multi-scale biophysical processes. Research directions include studies of protein folding, population dynamics of cells, the dynamics of the actin cytoskeleton, and the self assembly of viral capsids.

 

QUANTUM DYNAMICS AND CHARGE TRANSPORT

Understanding the dynamics of charge transport is an important problem with implications for energy storage and retrieval. Researchers in the CCTCh, in close collaboration with experimental groups, developed new theoretical and computational tools to study such quantum dynamics.

 

METHOD DEVELOPMENT AND MULTISCALE SIMULATIONS

In order to probe complex multi scale biological and chemical processes, researchers in the CCTCh develop novel theoretically rigorous coarse-graining strategies for multi scale simulations. Researchers in the CCTCh also focus of developing new algorithms to enhance sampling of rare events and recovering their statistics.

 

ELECTRONIC STRUCTURE THEORY FOR MATERIALS AND MOLECULES

Researchers in the CCTCh develop and use new techniques to efficiently predict, from first principles, the properties of molecules and materials, even those operating in extreme conditions.

 

NON-EQUILIBRIUM STATISTICAL MECHANICS

Many naturally occurring systems are far from equilibrium and consume energy to power a variety of novel functionality. Understanding the statistical mechanics of such systems remains a grand challenge. Researchers in the CCTCh work collaboratively on this important class of problems and develop new theoretical and computational techniques to study non-equilibrium phenomena.