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Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

Ziyun Wang,ab   Bo Yang,b   Yulong Wang,b   Yifang Zhao,b   X.-M. Cao*a and   P. Hu*ab  
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a
State Key Laboratory of Chemical Engineering, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China
E-mail: p.hu@qub.ac.uk, xmcao@ecust.edu.cn
b
School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, UK
Phys. Chem. Chem. Phys., 2013,15, 9498-9502

DOI: 10.1039/C3CP51375K
Received 02 Apr 2013, Accepted 08 May 2013
First published online 09 May 2013
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