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期刊论文 [35]
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浏览/检索结果:
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A parallel orbital-updating based optimization method for electronic structure calculations
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17
作者:
Dai, Xiaoying
;
Liu, Zhuang
;
Zhang, Xin
;
Zhou, Aihui
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浏览/下载:6/0
  |  
提交时间:2022/04/02
Density functional theory
Electronic structure calculations
Kohn-Sham energy functional minimization problem
Parallel orbital-updating
Optimization method
Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te)
期刊论文
NUCLEAR SCIENCE AND TECHNIQUES, 2019, 卷号: 30, 期号: 5, 页码: —
作者:
Li, YL
;
Xiong, XG
;
Liu, HT
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浏览/下载:47/0
  |  
提交时间:2019/12/30
SMALL-CORE PSEUDOPOTENTIALS
MATRIX INFRARED-SPECTRA
ELECTRONIC-STRUCTURE
SOLID ARGON
ACTINIDE
THORIUM
SPECTROSCOPY
LANTHANIDE
COVALENCY
ATOMS
Intensities of K-X-ray satellite and hypersatellite target radiation in Bi83+-Xe @70 MeV/u collisions
期刊论文
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2017, 卷号: 408, 页码: 31-33
作者:
Kozhedub, Y. S.
;
Bondarev, A. I.
;
Cai, X.
;
Gumberidze, A.
;
Hagmann, S.
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浏览/下载:23/0
  |  
提交时间:2018/05/31
Ion-atom collisions
Heavy ions
X-rays
Intensities of K-X-ray satellite and hypersatellite target radiation in Bi83+-Xe @70 MeV/u collisions
会议论文
作者:
Shabaev, V. M.
;
Kozhedub, Y. S.
;
Bondarev, A. I.
;
Cai, X.
;
Gumberidze, A.
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浏览/下载:26/0
  |  
提交时间:2018/08/20
Ion-atom collisions
Heavy ions
X-rays
Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 卷号: 7, 期号: 12, 页码: 2286-2293
作者:
Ren, Haisheng
;
Provorse, Makenzie R.
;
Bao, Peng
;
Qu, Zexing
;
Gao, Jiali
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浏览/下载:15/0
  |  
提交时间:2017/01/17
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:38/0
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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
Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6q- (q=0-2)
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015, 卷号: 142, 期号: 13, 页码: —
作者:
Su, J
;
Dau, PD
;
Liu, HT
;
Huang, DL
;
Wei, F
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浏览/下载:33/0
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提交时间:2015/12/09
MULTIPLY-CHARGED ANIONS
MULTIREFERENCE PERTURBATION-THEORY
2-ELECTRON VALENCE INDEXES
REPULSIVE COULOMB BARRIER
REFERENCE WAVE-FUNCTIONS
KOHN-SHAM ORBITALS
ELECTRONIC-STRUCTURE
FORCE-CONSTANTS
BASIS-SETS
INTERNUCLEAR DISTANCES
Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme
期刊论文
http://dx.doi.org/10.1021/jp500405s, 2014
Su, Peifeng
;
Jiang, Zhen
;
Chen, Zuochang
;
Wu, Wei
;
苏培峰
;
吴玮
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  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
DENSITY-FUNCTIONAL THEORY
BLUE COPPER PROTEINS
CONTINUUM SOLVATION MODELS
MAIN-GROUP THERMOCHEMISTRY
HYDROGEN-BONDED COMPLEXES
AB-INITIO
MOLECULAR-INTERACTIONS
WATER DIMER
NONCOVALENT INTERACTIONS
ANALYTICAL DERIVATIVES
Localization of Molecular Orbitals: From Fragments to Molecule
期刊论文
accounts of chemical research, 2014
Li, Zhendong
;
Li, Hongyang
;
Suo, Bingbing
;
Liu, Wenjian
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/16
HARTREE-FOCK ORBITALS
BASIS-SETS
AB-INITIO
ELONGATION METHOD
WAVE-FUNCTIONS
ENERGY
OPTIMIZATION
MATRICES
BLOCK
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