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北京大学 [9]
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清华大学 [1]
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期刊论文 [14]
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2016 [2]
2014 [2]
2013 [1]
2012 [4]
2010 [2]
2009 [2]
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Chemistry;... [1]
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浏览/检索结果:
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Big picture of relativistic molecular quantum mechanics
期刊论文
NATIONAL SCIENCE REVIEW, 2016
Liu, Wenjian
收藏
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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
Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx- and UOx (x=3-5)
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 卷号: 120, 期号: 7, 页码: 1084—1096
作者:
Su, J
;
Li, WL
;
Lopez, GV
;
Jian, T
;
Cao, GJ
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浏览/下载:58/0
  |  
提交时间:2016/09/12
RELATIVISTIC QUANTUM-CHEMISTRY
KOHN-SHAM ORBITALS
INFRARED-SPECTRA
BASIS-SETS
GAS-PHASE
VALENCE INDEXES
WAVE-FUNCTIONS
PHOTOELECTRON-SPECTROSCOPY
EXCITATION-ENERGIES
SPIN-ORBIT
Perspective: Relativistic Hamiltonians
期刊论文
国际量子化学杂志, 2014
Liu, Wenjian
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  |  
浏览/下载:5/0
  |  
提交时间:2015/11/10
molecular QED
relativistic Hamiltonian
no-pair approximation
four-component
exact two-component
QUANTUM-CHEMISTRY
EQUATION
FORMALISM
Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study
期刊论文
RADIOCHIMICA ACTA, 2014, 卷号: 102, 期号: 1-2, 页码: 77-86
作者:
Wang CZ(王聪芝)
;
Lan JH(蓝建慧)
;
Feng YX(冯一潇)
;
Wang, CZ
;
Lan, JH
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  |  
浏览/下载:25/0
  |  
提交时间:2016/04/08
Plutonium(IV)
Solvent extraction
CMPO
Ph-2 CMPO
Relativistic quantum chemistry
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
On the spin separation of algebraic two-component relativistic Hamiltonians
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 137, 期号: 15
作者:
Li, Zhendong
;
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/04/09
Dirac Equation
Matrix Algebra
Quantum Chemistry
Relativistic Corrections
Renormalisation
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
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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
On the spin separation of algebraic two-component relativistic Hamiltonians
期刊论文
journal of chemical physics, 2012
Li, Zhendong
;
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
Dirac equation
matrix algebra
quantum chemistry
relativistic corrections
renormalisation
DOUGLAS-KROLL TRANSFORMATION
ORDER REGULAR APPROXIMATION
ZETA BASIS-SETS
QUANTUM-CHEMISTRY
PROGRAM PACKAGE
TRIPLE-ZETA
6P ELEMENTS
ELIMINATION
EXPANSION
EQUATION
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
Formation of unprecedented actinide carbon triple bonds in uranium methylidyne molecules
期刊论文
2010, 2010
Lyon, Jonathan T.
;
Hu, Han-Shi
;
Andrews, Lester
;
Li, Jun
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  |  
浏览/下载:4/0
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