1. Department of Chemistry, University of Illinois at Urbana—Champaign, Urbana, Illinois 61801, United States
2. Cyberinfrastructure Integration Research Center, Pervasive Technology Institute, Indiana University, Bloomington, Indiana 47408, United States
3. National Center for Supercomputing Applications (NCSA), University of Illinois at Urbana—Champaign, Urbana, Illinois 61801, United States
4. Department of Chemistry, Indiana University, Bloomington, Indiana 47405, United States
5. Materials Research Lab, University of Illinois at Urbana—Champaign, Urbana, Illinois 61801, United States
6. Department of Physics, University of Illinois at Urbana—Champaign, Urbana, Illinois 61801, United States
7. Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana—Champaign, Urbana, Illinois 61801, United States