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浏览/检索结果: 共4条，第1-4条 帮助 已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Exact two-component relativistic theory for NMR parameters: General formulation and pilot application 期刊论文 journal of chemical physics, 2012 Sun, Qiming; Xiao, Yunlong; Liu, Wenjian 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 diamagnetism  magnetisation  nuclear magnetic resonance  paramagnetism  perturbation theory  relativistic corrections  NUCLEAR MAGNETIC SHIELDINGS  DENSITY-FUNCTIONAL CALCULATIONS  NO-PAIR EQUATION  REGULAR APPROXIMATION  QUANTUM-CHEMISTRY  PROJECTION OPERATORS  PROGRAM PACKAGE  BASIS-SETS  ORDER  ENERGY   Exact two-component relativistic theory for nuclear magnetic resonance parameters 期刊论文 journal of chemical physics, 2009 Sun, Qiming; Liu, Wenjian; Xiao, Yunlong; Cheng, Lan 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 nuclear magnetic resonance  nuclear screening  relativistic corrections  transfer function matrices  DENSITY-FUNCTIONAL CALCULATIONS  NORMALIZED ELIMINATION  SMALL COMPONENT  APPROXIMATION  SHIELDINGS   Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants 期刊论文 2008 Zhang, Ying; Xu, Xin; 徐昕; Yan, Yijing（Hong Kong Univ Sci & Technol, Dept Chem） 收藏  |  浏览/下载：1/0  |  提交时间：2011/04/26 density functional theory  nuclear magnetic resonance  magnetic shieldings  chemical shifts  geometry  GTAO   Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models 期刊论文 2007 Wu, Anan; 吴安安; Zhang, Ping; Xu, Xin; 徐昕; Yan, Wing 收藏  |  浏览/下载：3/0  |  提交时间：2011/05/29 density functional theory  nuclear magnetic resonance  magnetic shieldings  chemical shifts  GIAO