1. Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, United States
2. Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
3. Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
4. Chemistry Division, Brookhaven National Laboratory (BNL), Upton, New York 11973, United States