1. Chemical
Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
2. Dassault
Systèmes, BIOVIA, Science Park, Cambridge CB4 0WN, U.K.
3. School
of Chemistry, University of Leeds, Leeds LS2 9JT, U.K.
4. Combustion
Research Facility, MS 9055, Sandia National Laboratories, Livermore, California 94551-0969, United States
5. School
of Engineering, Brown University, Providence, Rhode Island 02912, United States
6. Department
of Mechanical Engineering, Department of Chemical Engineering, and
Data Sciences Institute, Columbia University, New York, New York 10027, United States