1. Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA
2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
3. Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, USA
4. Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
5. Materials Science and Engineering, University of California, San Diego, La Jolla, California 92093, USA
6. San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093, USA