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Paper

Spin-state energies of heme-related models from spin-flip TDDFT calculations

Hui Zhao,a   Changfeng Fang,*b   Jun Gao*ac and   Chengbu Liua  
*
Corresponding authors
a
Institute of Theoretical Chemistry, School of Chemistry & Chemical Engineering, Shandong University, Jinan, People's Republic of China
b
Department of Physics, Jining University, Qufu, People's Republic of China
E-mail: fcf@mail.sdu.edu.cn
c
Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, People's Republic of China
E-mail: gaojun@mail.hzau.edu.cn
Phys. Chem. Chem. Phys., 2016,18, 29486-29494

DOI: 10.1039/C6CP04826A
Received 12 Jul 2016, Accepted 30 Sep 2016
First published online 30 Sep 2016
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