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Likai Yan, X. López, J. J. Carbó, R. Sniatynsky, D. C. Duncan, J. M. Poblet, On the origin of alternating bond distortions and the emergence of chirality in polyoxometalate anions, J. Am. Chem. Soc., 2008, 130, 8223-8233.
L. Vilà-Nadal, A. Rodríguez-Fortea, Likai Yan, E. F. Wilson, L. Cronin, J. M. Poblet, Angew. Chem. Int. Ed., 2009, 48, 5452-5456.
Likai Yan, M. S. Jin, P. Song, Z. M. Su, Electronic properties of unprecedented bridging organoimido-substituted hexamolybdate: new Insights from density functional theory study, J. Phys. Chem. B, 2010, 114, 3754-3758.
Likai Yan, M. S. Jin, J. Zhuang, C. G. Liu, Z. M. Su, C. C. Sun, Theoretical study on the considerable second-order nonlinear optical properties of naphthylimido-substituted hexamolybdates, J. Phys. Chem. A, 2008, 112, 9919-9923.
S. Cong, Likai Yan*, S. Z. Wen, W. Guan, Z. M. Su, Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)MIIW5O18]4- (M = Fe, Co, Ni)): MII-N bonding and second-ordernonlinear optical properties, Theor. Chem. Acc., 2011, 130, 1043-1053.
Likai Yan, A. Pomogaeva, F. L. Gu, Y. Aoki, Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method, Theor. Chem. Acc., 2010, 125, 511-520.
Likai Yan, Z. Dou, Z. M. Su, W. Guan, S. Q. Shi, A DFT Study on Electronic and Redox Properties of [PW11O39(ReN)]n- (n=3, 4, 5) and [PW11O39(OsN)]2-, Eur. J. Inorg. Chem., 2006, 5126-5129.
Likai Yan, G. C. Yang, W. Guan, Z. M. Su, R. S. Wang, Density Functional Study on the First Hyperpolarizabilities of Organoimido Derivatives of Hexamolybdates, J. Phys. Chem. B, 109 (47), 22332-22336, 2005.
Likai Yan, Z. M. Su, W. Guan, M. Zhang, G. H. Chen, L. Xu, E. B. Wang, Why Does Disubstituted Hexamolybdate with Arylimido Prefer to Form an Orthogonal Derivative? Analysis of Stability, Bonding Character, and Electronic Properties on Molybdate Derivatives by Density Functional Theory (DFT) Study, J. Phys. Chem. B, 108(45): 17337-17343, 2004.
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