[1] Nanjing Univ, Key Lab Mesoscop Chem MOE, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China
[2] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England
[3] Univ Warwick, Ctr Sci Comp, Coventry CV4 7AL, W Midlands, England