Zhu, Rui [P:(DE-HGF)0] ; Janetzko, Florian [P:(DE-Juel1)132149] ; Zhang, Yue [P:(DE-HGF)0] ; van Duin, Adri C. T. [P:(DE-HGF)0] ; Goddard, William A. [P:(DE-HGF)0] ; Salahub, Dennis R. [P:(DE-HGF)0]