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浏览/检索结果: 共8条，第1-8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 New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application 期刊论文 journal of chemical theory and computation, 2014 Xiao, Yunlong; Zhang, Yong; Liu, Wenjian 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/11 DENSITY-FUNCTIONAL THEORY  SPIN-ROTATION CONSTANTS  HYPERFINE-STRUCTURE  PROGRAM PACKAGE  APPROXIMATION  MOLECULES  SPECTRUM  TENSORS  PARAMETERS  ENERGIES   Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals 期刊论文 journal of chemical physics, 2014 Xiao, Yunlong; Zhang, Yong; Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 DENSITY-FUNCTIONAL THEORY  CORRELATED MOLECULAR CALCULATIONS  GAUSSIAN-BASIS SETS  HYPERFINE-STRUCTURE  EXCITATION-ENERGIES  PROGRAM PACKAGE  APPROXIMATION  CONSTANTS  SPECTRUM  PARAMETERS   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   Nonperturbative time-convolutionless quantum master equation from the path integral approach 期刊论文 2010, 2010 Nan, Guangjun; Shi, Qiang; Shuai, Zhigang 收藏  |  浏览/下载：4/0 Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2010, 卷号: 133, 期号: 6 作者:  Li, Zhendong;  Liu, Wenjian 收藏  |  浏览/下载：14/0  |  提交时间：2019/04/09 Configuration Interactions  Density Functional Theory  Excited States  Mathematical Operators  Rpa Calculations  Tensors   Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory 期刊论文 journal of chemical physics, 2010 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 configuration interactions  density functional theory  excited states  mathematical operators  RPA calculations  tensors  COUPLED-CLUSTER METHOD  EXCITED-STATES  CONFIGURATION-INTERACTION  EXCITATION-ENERGIES  SIZE-CONSISTENT  BOND-BREAKING  IONIZATION-POTENTIALS  PERTURBATION-THEORY  LINEAR-RESPONSE  ORBITAL THEORY   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   Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches 期刊论文 journal of chemical physics, 2009 Cheng, Lan; Xiao, Yunlong; Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 chemical shift  ground states  magnetic shielding  nuclear magnetic resonance  positive ions  radon  relativistic corrections  spin-spin coupling  MAGNETIC SHIELDING CONSTANTS  DIRAC-FOCK CALCULATIONS  PROGRAM PACKAGE  APPROXIMATION  MOLECULES  EXPANSION  BALANCE  TENSORS  ENERGY  GASES