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浏览/检索结果: 共10条，第1-10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 Fully relativistic theories and methods for NMR parameters 期刊论文 THEORETICAL CHEMISTRY ACCOUNTS, 2012, 卷号: 131, 期号: 1 作者:  Xiao, Yunlong;  Sun, Qiming;  Liu, Wenjian 收藏  |  浏览/下载：10/0  |  提交时间：2019/04/09 Nmr Parameters  Four-component Relativistic Theories  Orbital Decomposition  Magnetic Balance  Gauge-including Atomic Orbitals   Fully relativistic theories and methods for NMR parameters 期刊论文 theoretical chemistry accounts, 2012 Xiao, Yunlong; Sun, Qiming; Liu, Wenjian 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/10 NMR parameters  Four-component relativistic theories  Orbital decomposition  Magnetic balance  Gauge-including atomic orbitals  MAGNETIC SHIELDING CONSTANTS  ANALYTIC ENERGY DERIVATIVES  DIRAC-FOCK CALCULATIONS  SPIN COUPLING TENSORS  CHEMICAL-SHIFTS  PERTURBATION-THEORY  QUANTUM-CHEMISTRY  HYDROGEN HALIDES  HARTREE-FOCK  ATOMS   Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations 期刊论文 theoretical chemistry accounts, 2011 Sun, Qiming; Liu, Wenjian; Kutzelnigg, Werner 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/10 Restricted kinetic balance  Unrestricted kinetic balance  Inverse kinetic balance  Dual kinetic balance  Magnetic balance  DIRECT PERTURBATION-THEORY  DIRAC-EQUATION  GAUSSIAN-BASIS  HARTREE-FOCK  BASIS SET  NONRELATIVISTIC METHODS  VARIATIONAL COLLAPSE  QUANTUM-CHEMISTRY  PROGRAM PACKAGE  ONE-ELECTRON   Ideas of relativistic quantum chemistry 期刊论文 分子物理学, 2010 Liu, Wenjian 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/13 relativistic quantum chemistry  kinetic balance  matrix transformation  exact two-component Hamiltonian  &apos  DOUGLAS-KROLL TRANSFORMATION  DENSITY-FUNCTIONAL-THEORY  DIRAC-EQUATION  NONRELATIVISTIC METHODS  PERTURBATION-THEORY  KINETIC BALANCE  BASIS SET  MOLECULAR CALCULATIONS  PROJECTION OPERATORS  HESS TRANSFORMATION  from atoms to molecule&apos   Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 131, 期号: 24 作者:  Cheng, Lan;  Xiao, Yunlong;  Liu, Wenjian 收藏  |  浏览/下载：15/0  |  提交时间：2019/04/09 Dirac Equation  Electron Correlations  Magnetic Shielding  Molecular Electronic States  Nuclear Magnetic Resonance  Orbital Calculations  Paramagnetism  Relativistic Corrections   Two-Component Description for Relativistic Fermions 期刊论文 COMMUNICATIONS IN THEORETICAL PHYSICS, 2009, 卷号: 51, 期号: 6, 页码: 1095-1100 作者:  Chen Yu-Qi;  Sang Wen-Long;  Yang Lan-Fei;  Chen, YQ , Acad Sinica, Inst Theoret Phys, POB 2735, Beijing 100080, Peoples R China 收藏  |  浏览/下载：14/0  |  提交时间：2012/08/02 Effective Field-theory  Quark Effective Theory  Heavy Quarks  Amplitudes  Mesons  Light  Qcd   Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals 期刊论文 journal of chemical physics, 2009 Cheng, Lan; Xiao, Yunlong; Liu, Wenjian 收藏  |  浏览/下载：8/0  |  提交时间：2015/11/12 Dirac equation  electron correlations  magnetic shielding  molecular electronic states  nuclear magnetic resonance  orbital calculations  paramagnetism  relativistic corrections  NMR CHEMICAL-SHIFTS  DIRAC-FOCK CALCULATIONS  SPIN COUPLING TENSORS  HYDROGEN HALIDES  CONFIGURATION-INTERACTION  LOCALIZED QUANTITIES  PROGRAM PACKAGE  EXCHANGE-ENERGY  WAVE-FUNCTIONS  SUSCEPTIBILITIES   New advances in relativistic quantum chemistry 期刊论文 PROGRESS IN CHEMISTRY, 2007, 卷号: 19, 期号: 6, 页码: 833-851 作者:  Wenjian, Liu 收藏  |  浏览/下载：11/0  |  提交时间：2019/04/09 Heavy Elements  Relativistic Effects  Minimax Variational Principle  Kinetic Balance Condition  Relativistic Density Functional Theory  Matrix Quasi-relativistic Theory(Xqr)  Bdf Program   相对论量子化学新进展 其他 2007-01-01 刘文剑 收藏  |  浏览/下载：3/0  |  提交时间：2015/10/24 重元素  相对论效应  极小极大变分原理  动能平衡条件  相对论密度泛函理论  XQR方法  BDF程序  heavy elements  relativistic effects  minimax variational principle  kinetic balance condition  relativistic density functional theory  matrix quasi-relativistic theory(XQR)  BDF program   Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach 期刊论文 journal of chemical physics, 2007 Xiao, Yunlong; Peng, Daoling; Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/10 PROGRAM PACKAGE  APPROXIMATION  TENSORS  ENERGY  GASES  FOCK  BDF