1. São Carlos Institute of Chemistry, University of São Paulo (USP), São Carlos, São Paulo 13560-970, Brazil
2. Harvard John A. Paulson School of Engineering and Applied Sciences, Cambridge, Massachusetts 02138, United States
3. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States
4. Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, United States
5. Department of Chemistry and Department of Computer Science, University of Toronto, Toronto, Ontario M5S 3H6, Canada