Antifreeze protein NMR sensor to detect water molecular reorientation in the surface of ice

被引：5
作者：
Mao, Yougang [1 ]
Lin, Wei [1 ]
Ba, Yong [1 ]
机构：
[1] Calif State Univ Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90032 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 10期
关键词：
ab initio calculations; diamond; magnetic moments; magnetisation; nuclear magnetic resonance; nuclear screening; organic compounds; water; SOLID-STATE NMR; INTERSTELLAR ICES; CRYSTAL-SURFACE; ADSORPTION; KINETICS; BINDING; PHASE; LAYER;
D O I：
10.1063/1.3223181
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic dipole. The approach is simple, general, and can be applied to either isolated or periodic systems. Calculated results for simple hydrocarbons, crystalline diamond, and liquid water show very good agreement with established methods and experimental results.
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页数：3
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