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科研机构
厦门大学 [7]
北京大学 [6]
物理研究所 [1]
福建物质结构研究所 [1]
半导体研究所 [1]
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期刊论文 [16]
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2016 [1]
2015 [2]
2013 [1]
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2010 [1]
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半导体物理 [1]
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Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong
;
Liu, Wenjian
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浏览/下载:6/0
  |  
提交时间:2017/12/04
EXCHANGE-CORRELATION POTENTIALS
EXCITATION-ENERGIES
CONFIGURATION-INTERACTION
MOLECULAR CALCULATIONS
PROGRAM PACKAGE
SIZE-CONSISTENT
MODEL
APPROXIMATION
SPECTRA
RADICALS
The Mechanism of E-H (E = N, O) Bond Activation by a Germanium Corrole Complex: A Combined Experimental and Computational Study
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015
Fang, Huayi
;
Jing, Huize
;
Ge, Haonan
;
Brothers, Penelope J.
;
Fu, Xuefeng
;
Ye, Shengfa
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浏览/下载:6/0
  |  
提交时间:2017/12/03
HYDROGEN-ATOM TRANSFER
COUPLED ELECTRON-TRANSFER
APPROXIMATE COULOMB POTENTIALS
DENSITY-FUNCTIONAL THEORY
AUXILIARY BASIS-SETS
MAIN-GROUP ELEMENTS
PORPHYRIN COMPLEXES
CORRELATION-ENERGY
EXCHANGE REACTIONS
TRANSITION-METALS
Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method
期刊论文
PHYSICAL REVIEW B, 2015
Ye, Lin-Hui
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浏览/下载:3/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL THEORY
EXCHANGE-CORRELATION POTENTIALS
ELECTRONIC-STRUCTURE
BAND-STRUCTURE
THIN-FILMS
EXCITATION-ENERGIES
METAL-SURFACES
MODEL
EIGENVALUES
MOLECULES
Dielectric constant of NiO and LDA plus U
期刊论文
physical review b, 2013
Ye, Lin-Hui
;
Luo, Ning
;
Peng, Lian-Mao
;
Weinert, M.
;
Freeman, A. J.
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浏览/下载:2/0
  |  
提交时间:2015/11/13
DENSITY-FUNCTIONAL THEORY
GENERALIZED-GRADIENT-APPROXIMATION
EXCHANGE-CORRELATION POTENTIALS
ELECTRONIC-STRUCTURE
SYSTEMS
FIELD
POLARIZABILITIES
INSULATORS
ENERGIES
SURFACES
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
期刊论文
journal of chemical physics, 2011
Li, Zhendong
;
Liu, Wenjian
;
Zhang, Yong
;
Suo, Bingbing
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浏览/下载:2/0
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提交时间:2015/11/11
EXCHANGE-CORRELATION POTENTIALS
HYDROCARBON RADICAL CATIONS
TAMM-DANCOFF APPROXIMATION
QUASI-RELATIVISTIC THEORY
THEORY LINEAR-RESPONSE
EXCITATION-ENERGIES
MOLECULAR CALCULATIONS
COUPLING-CONSTANTS
PROGRAM PACKAGE
STATES
Electronic band structure of zirconia and hafnia polymorphs from the GW perspective
期刊论文
physical review b, 2010
Jiang, Hong
;
Gomez-Abal, Ricardo I.
;
Rinke, Patrick
;
Scheffler, Matthias
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浏览/下载:3/0
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提交时间:2015/11/16
HFO2 THIN-FILMS
HIGH-K DIELECTRICS
SPECTROSCOPIC ELLIPSOMETRY CHARACTERIZATION
EXCHANGE-CORRELATION POTENTIALS
CHEMICAL-VAPOR-DEPOSITION
DENSITY-FUNCTIONAL THEORY
ENERGY-LOSS SPECTROSCOPY
TRANSITION-METAL OXIDES
PHOTOELECTRON-SPECTROSCOPY
OPTICAL CHARACTERIZATION
Microwave-assisted synthesis, crystal structures and DFT calculations of two novel silver(I) dimers Ag-2(mu-X)(2)(mu-dppm)(PPh3)(2) (X = Br, I) with butterfly-shaped dinuclear cores
期刊论文
http://dx.doi.org/10.1016/j.molstruc.2009.04.028, 2009
Luo, G. G.
;
Wu, R. B.
;
Sun, D.
;
Chen, J. H.
;
Zhang, N.
;
Huang, R. B.
;
Lin, L. R.
;
Zheng, L. S.
;
黄荣彬
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浏览/下载:2/0
  |  
提交时间:2013/12/12
DENSITY-FUNCTIONAL THERMOCHEMISTRY
MOLECULAR CALCULATIONS
CORRELATION-ENERGY
COMPLEXES
POTENTIALS
EXCHANGE
ELEMENTS
PHOTOLUMINESCENCE
PSEUDOPOTENTIALS
SYSTEMATICS
Microwave-assisted synthesis, crystal structures and DFT calculations of two novel silver(I) dimers Ag-2(mu-X)(2)(mu-dppm)(PPh3)(2) (X = Br, I) with butterfly-shaped dinuclear cores
期刊论文
http://dx.doi.org/10.1016/j.molstruc.2009.04.028, 2009
Luo, G. G.
;
Wu, R. B.
;
Sun, D.
;
Chen, J. H.
;
Zhang, N.
;
Huang, R. B.
;
Lin, L. R.
;
Zheng, L. S.
;
郑兰荪
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2013/12/12
DENSITY-FUNCTIONAL THERMOCHEMISTRY
MOLECULAR CALCULATIONS
CORRELATION-ENERGY
COMPLEXES
POTENTIALS
EXCHANGE
ELEMENTS
PHOTOLUMINESCENCE
PSEUDOPOTENTIALS
SYSTEMATICS
Solvent effect on quadratic hyperpolarizability of 4-(dimethylamino-4 '-stilbazole)tungsten pentacarbonyl: A revisit of mechanism for second-order response
期刊论文
Chemical Physics Letters, 2009, 卷号: 471, 期号: 4-6, 页码: 229-233
Q. H. Li, K. C. Wu, R. J. Sa and Y. Q. Wei
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浏览/下载:23/0
  |  
提交时间:2012/11/06
nonlinear-optical properties
exchange-correlation potentials
correct
asymptotic-behavior
transition-metal-complexes
density-functional
theory
1st hyperpolarizabilities
chromophores
charge
approximation
conformation
Theoretical investigation of F-19 NMR chemical shielding of alkaline-earth-metal and alkali-metal fluorides
期刊论文
http://dx.doi.org/10.1021/jp013503f, 2002
Cai, S. H.
;
Chen, Z.
;
Wan, H. L.
;
万惠霖
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浏览/下载:1/0
  |  
提交时间:2013/12/12
DENSITY-FUNCTIONAL THERMOCHEMISTRY
RELATIVISTIC EFFECTIVE POTENTIALS
SPIN-ORBIT OPERATORS
AB-INITIO
SHIFTS CALCULATIONS
CORRELATION-ENERGY
EXACT-EXCHANGE
ELECTRON-GAS
BASIS-SETS
DFT-GIAO
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