About Theoretical and Computational Chemistry at UCI

The Theoretical and Computational Chemistry Group (TCCG) at UCI is widely considered as one of the top theoretical groups in the United States. It contains nine (plus one emeritus) faculty . The broad range of areas spanned by the group includes Quantum Chemistry, Quantum Dynamics, Statistical Mechanics, Optics and Spectroscopy, Molecular Modeling, Molecular Dynamics, Scattering Theory, Signal Processing, etc.

The particular strength of the TCCG is both in intense and varied collaboration between its members, and in the strong interactions with many experimental groups. It is quite typical for students and postdocs to be involved in inter-group and theory/experiment projects, leading to a significant enhancement of their experience.

For example, AirUCI is a NSF-funded Environmental Molecular Sciences Institute that focuses on research into chemical reactions at the air/water interface and how they affect the atmosphere. It brings together a number of theoretical and experimental faculty from several departments, namely: Chemistry, Physics, Engineering, Earth System Science and Health Sciences. These interactions have resulted in numerous joint research projects.

Chemistry at the Space - Time Limit (CaSTL) is another example of a NSF-funded center that unites several theoretical and experimental groups to develop real-time experiments with atomistic resolution for probing the inner workings of molecules that characterize elementary events in chemistry and photophysics.

The students and postdocs receive high-level training leading to both deep understanding of fundamental chemical and physical laws and development of state-of-the-art mathematical and computational skills that can be used in natural sciences and outside science. Our graduate level courses present a broad range of offerings in theoretical and computational chemistry, and statistical and quantum mechanics. Additionally, many courses offered in Physics are also available.

The members of TCCG have access to various computational resources. One such example is the Department of Chemistry Modeling Facility, which is a multi-user facility that provides cutting-edge resources for performing computational simulations of chemical systems, spanning quantum-mechanical electronic structure of molecules and materials to molecular dynamics of large biomolecules and membranes. Calculations are primarily performed on a 110+ node cluster "Greenplanet". The cluster, and several modern Linux workstations, are overseen by the Facility Director, Dr. Nathan Crawford, who also instructs users on applying computational chemistry techniques and is available for consultation on research projects.