Chinese Journal of Magnetic Resonance ›› 1996, Vol. 13 ›› Issue (2): 145-151.
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He Yong, Shen Lianfang, Li Baiwen
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Abstract: We use the gauge invariant atomic orbitals(GIAO) approach,to carry out the ab initio-CHF 13C nuclear shielding calaulations for solid glycine and lysine,and found a better locally dense basis set which is applicable to larger amino acids. The ab initio shielding results are in agreement with the experimental 13C shieldings.
Key words: Glycine, Lysine, Nuclear shielding, Ab initio
He Yong, Shen Lianfang, Li Baiwen. Ab inition 13C NUCLEAR SHIELDING STUDY FOR SOLID GLYCINE AND LYSINE[J]. Chinese Journal of Magnetic Resonance, 1996, 13(2): 145-151.
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http://magres.apm.ac.cn/EN/Y1996/V13/I2/145
