First principle study on water protons interacted with gadolinium oxide and gold nanocluster

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• 作者：Xiuli Xia ; Chaorui Li ; Wenyong Hu ; Yuanzhi Shao ; ^{stssyz@mail.sysu.edu.cn}
• 关键词：Water protons ; Hyperfine coupling ; Chemical shift
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：667
• 期：Complete
• 页码：91-95
• 全文大小：812 K
• 卷排序：667

文摘

The magneto-electric interaction in Gd2O3/Au nanoprobe and its effects on the hyperfine couplings and chemical shifts of water protons are addressed throguh ab initio approach. The first principle study overcomes limitation of phenomenological approach of the tranditional NMR theory in addressing NMR relaxation mechanism in a multicomponent nanosystem.