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北京大学 [54]

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期刊论文 [48]

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限定条件	专题：北京大学第一署名单位第一作者单位通讯作者单位

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	Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017 Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 MOLECULAR QUANTUM-MECHANICS ANO BASIS-SETS CONFIGURATION-INTERACTION WAVE-FUNCTIONS FOCK-SPACE PROGRAM PACKAGE SHELL SYSTEMS DENSITY STATES CHEMISTRY
	Influence of Relativistic Effects on Assembled re Structures of V-Shaped Bispyridine Molecules on M(111) Surfaces Where M = Cu, Ag, Au 期刊论文 ACS NANO, 2017 Zhang, Xue; Li, Na; Yuan, Chenyang; Gu, Gaochen; Zhang, Yajie; Nieckarz, Damian; Szabelski, Pawel; Hou, Shimin; Teo, Boon K.; Wang, Yongfeng 收藏 \| 浏览/下载：27/0 \| 提交时间：2017/12/03 relativistic effects STM surface chemistry coordination chemistry self-assembly ORGANIC COORDINATION NETWORKS METAL-SURFACES NANOSTRUCTURES AG(111) AU(111) CU(111) LAYER POLYMERIZATION INTERMEDIATE DEPOSITION
	Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers 期刊论文 INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2016 Li, Lingyun; Hu, Jiwei; Shi, Xuedan; Ruan, Wenqian; Luo, Jin; Wei, Xionghui 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 relativistic effects debromination pseudo-potentials transition state adiabatic electron affinity vertical electron affinity DENSITY-FUNCTIONAL THEORY REDUCTIVE DECHLORINATION ELECTRON-AFFINITIES TRANSITION-STATES AB-INITIO NANOPARTICLES DEGRADATION REACTIVITY KINETICS DIOXINS
	Exact two-component relativistic energy band theory and application 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2016 Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 PLANE-WAVE METHOD DENSITY-FUNCTIONAL CALCULATIONS GENERALIZED GRADIENT APPROXIMATION POTENTIAL LCAO METHOD ELECTRONIC-STRUCTURE SILVER-HALIDES CHEMISTRY SOLIDS MOLECULES PRESSURES
	Big picture of relativistic molecular quantum mechanics 期刊论文 NATIONAL SCIENCE REVIEW, 2016 Liu, Wenjian 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/04 relativistic quantum mechanics quantum electrodynamics relativistic Hamiltonian electron correlation magnetic property DENSITY-FUNCTIONAL THEORY COMPLEX-COORDINATE ROTATION ORDER REGULAR APPROXIMATION EXCITATION-ENERGIES NMR PARAMETERS HYLLERAAS-CI ELECTRON SYSTEMS HAMILTONIANS CHEMISTRY
	Advances in relativistic molecular quantum mechanics 期刊论文 physics reports review section of physics letters, 2014 Liu, Wenjian 收藏 \| 浏览/下载：7/0 \| 提交时间：2015/11/10 Quantum electrodynamics Virtual pair effects Electron self-energy Electron vacuum polarization Charge conjugation symmetry Charge-conjugated contraction No-pair approximation Relativistic Hamiltonians Quasi-four-component Exact two-component Relativistic wave functions Relativistic coalescence conditions Relativistic explicit correlations Relativistic theory of nuclear magnetic resonance Relativistic theory of nuclear spin-rotation DENSITY-FUNCTIONAL THEORY COMPLEX-COORDINATE ROTATION CORRELATED WAVE-FUNCTIONS MEAN-FIELD APPROXIMATION ELECTRON-POSITRON FIELD NMR CHEMICAL-SHIFTS CLOSED-SHELL ATOMS BASIS-SET NONRELATIVISTIC METHODS DIRAC-EQUATION
	Effect of H2O on the hydrolysis of UF6 in the gas phase 期刊论文分子结构杂志, 2014 Hu, Shao-Wen; Lin, Hao; Wang, Xiang-Yun; Chu, Tai-Wei 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/10 Uranium hexafluoride Hydrolysis Relativistic density functional theory calculation Water catalysis mechanism URANIUM HEXAFLUORIDE AB-INITIO THEORETICAL MECHANISM THERMODYNAMICS WATER ATMOSPHERE PARTICLES CHEMISTRY DFT
	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
	Combining spin-adapted open-shell TD-DFT with spin-orbit coupling 期刊论文分子物理学, 2013 Li, Zhendong; Suo, Bingbing; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian 收藏 \| 浏览/下载：6/0 \| 提交时间：2015/11/11 spin-adapted TD-DFT spin-free X2C spin-orbit coupling fine structure open-shell systems DENSITY-FUNCTIONAL THEORY RELATIVISTIC QUANTUM-CHEMISTRY ORDER REGULAR APPROXIMATION ANO BASIS-SETS EXCITATION-ENERGIES PROGRAM PACKAGE EXCITED-STATES WAVE-FUNCTIONS CLUSTER METHOD EXCHANGE

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