About the center

The Center for Computational Studies of Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species was established in September, 2006. It is funded by the National Science Foundation through the Chemistry Research Instrumentation and Facilities: Cyberinfrastructure and Research Facilities program and is also supported by the College of Letters, Arts, and Sciences (University of Southern California).

The Center’s mission is:

  • to develop a model for efficient cyber-technology transfer from the developers of state-of-the-art theoretical methods and software to prospective users whose research would be greatly enhanced by using novel computational tools;
  • to serve as a testbed for larger scale computational centers by demonstrating how specific needs of the focused groups of users can be addressed.

The Center research, education, and outreach are conducted by the joint effort of its four principal investigators:
Anna Krylov Joel Bowman Will Polik Clifford Johnson
Prof. Anna I. Krylov,
USC
Prof. Joel Bowman,
Emory University
Prof. Will Polik,
Hope College
Prof. Clifford Johnson,
USC

The Center provides training and state-of-the-art computational resources to several experimental groups, whose research involves open-shell and electronically excited species. Tools that will facilitate the interpretation of electronic structure calculations in terms of experimentally relevant observables and bonding paradigms are being developed. The feedback from the experimental groups guides Center's future developments.

Kadir Diri

The Center is also developing introductory and advanced courses that will be delivered by using novel distance learning tools, tutorials, manuals, and case studies, as well as series of focused on-site and virtual workshops. By using methodology developed at USC, a streaming digital library of quantum chemistry concepts will be created and disseminated through the Center's website.

The Center research and educational activities are coordinated and supported by the research scienist Dr. Kadir Diri (on the left), who joined the Center in January 2007. Krylov group members are also actively involved in the Center activities.

The Center focuses on the development of:

The Center provides direct access to its computational resources to several experimental groups. The initial target group consists of experimentalists who work on radicals, open-shell systems, and electronically excited states: