1. Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China, Suzhou Nuclear Power Research Institute, Suzhou 215004, China, China Nuclear Power Engineering Company LTD, Shenzhen 518031, China, Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore