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DFT Study of Transition States and Reaction Mechanism, ChemPhysChem, 2014, 15, 2321C2330. [18] Ying-Nan Chi, Pan-Pan Shen, Feng-Yun Cui, Zheng-Guo Lin, Shi-Lu Chen*, Chang-Wen Hu*, Symmetry Breaking of α-[H2W12O40]6- Depends on the Transformation of Isopolyoxotungstates, Inorg. Chem., 2014, 53, 5029C5036. [19] Shuo Sun, Ze-Sheng Li, Shi-Lu Chen*, A dominant homolytic OCCl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase, Dalton Transactions, 2014, 43, 973-981. [20] Li-Na Yang, Zhu-Zhu Sun, Shi-Lu Chen*, Ze-Sheng Li*, Iodinated AlIII-Based Phthalocyanines are Promising Sensitizers for Dye-Sensitized Solar Cells;

A Theoretical Comparison Between ZnII, MgII, and AlIII-Based Phthalocyanine Sensitizers, ChemPhysChem, 2014, 15, 458-466. [21] Shi-Lu Chen, Li-Na Yang, Ze-Sheng Li*, How to design more efficient organic dyes for dye-sensitized solar cells? Adding more sp2 -hybridized nitrogen in the triphenylamine donor, Journal of Power Sources, 2013, 223, 86-93. [22] Li-Na Yang, Zhu-Zhu Sun, Shi-Lu Chen*, Ze-Sheng Li*, The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells, Dyes and Pigments, 2013, 99, 29-35. [23] Shi-Lu Chen*, M. R. A. Blomberg, P. E. M. Siegbahn*, How Is Methane Formed and Oxidized Reversibly When Catalyzed by Ni-Containing Methyl-Coenzyme M Reductase?, Chemistry - A European Journal, 2012, 18(20), 6309-6315. [24] Fawang Chen, Xiaofang Li, Bo Wang, Tiegang Xu, Shi-Lu Chen*, Peng Liu*, Changwen Hu*, Mechanism of the cycloaddition of carbon dioxide and epoxides catalyzed by Co-substituted 12-tungstenphosphate, Chemistry - A European Journal, 2012, 18(32), 9870-9876. [25] Shi-Lu Chen*, Ze-Sheng Li, Wei-Hai Fang*, Theoretical investigation of astacin proteolysis, Journal of Inorganic Biochemistry, 2012, 111, 70-79. [26] Shi-Lu Chen*, M. R. A. Blomberg, P. E. M. Siegbahn*, How Is a Co-Methyl Intermediate Formed in the Reaction of Cobalamin-Dependent Methionine Synthase? Theoretical Evidence for a Two-Step Methyl Cation Transfer Mechanism, J. Phys. Chem. B, 2011, 115(14), 4066-4077. [27] Yue-Jie Ai, Rong-Zhen Liao, Shi-Lu Chen, Wei-Jie Hua, Wei-Hai Fang*, and Yi Luo*, Repair of DNA Dewar Photoproduct to (6-4) Photoproduct in (6-4) Photolyase, J. Phys. Chem. B, 2011, 115(37), 10976-10982. [28] P. E. M. Siegbahn*, M. R. A. Blomberg, Shi-Lu Chen, Significant van der Waals Effects in Transition Metal Complexes, J. Chem. Theory Comput., 2010, 6(7), 2040-2044. [29] Shi-Lu Chen*, V. Pelm........