1. Chemistry Program, Science Division, New York University 1 , Abu Dhabi, UAE
2. Chemical Engineering Department, Escola de Química, Universidade Federal do Rio de Janeiro 2 , 21941-909 Rio de Janeiro, RJ, Brazil
3. Computer Science Program, Science Division, New York University 3 , Abu Dhabi, UAE
4. Department of Chemistry, New York University (NYU) 4 , New York, New York 10003, USA
5. Center for Smart Engineering Materials 8 , New York University, Abu Dhabi, UAE
6. Courant Institute of Mathematical Sciences, New York University 5 , New York, New York 10012, USA
7. NYU-ECNU Center for Computational Chemistry at NYU Shanghai 6 , 3663 Zhongshan Rd. North, Shanghai 200062, China
8. Simons Center for Computational Physical Chemistry at New York University 7 , New York, New York 10003, USA