1. Department of Chemistry, Loker Hydrocarbon Research Institute, and USC Bridge Institue, University of Southern California, Los Angeles, California 90089, United States
2. Collaboratory of Advanced Computing and Simulations, Department of Computer Science, Department of Physics & Astronomy, Department of Chemical Engineering & Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, California 90089, United States
3. Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439, United States