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科研机构
半导体研究所 [15]
厦门大学 [11]
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期刊论文 [23]
会议论文 [2]
学位论文 [1]
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2013 [1]
2012 [1]
2011 [1]
2010 [1]
2009 [2]
2008 [2]
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半导体物理 [12]
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浏览/检索结果:
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Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory II An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method
期刊论文
http://dx.doi.org/10.1063/1.4801632, 2013
Chen, Zhenhua
;
Chen, Xun
;
Wu, Wei
;
吴玮
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
DIELS-ALDER REACTION
CONFIGURATION-INTERACTION METHOD
STEPWISE MECHANISMS
GRAPHICAL REPRESENTATION
THERMAL-DECOMPOSITION
FORBIDDEN REACTIONS
CHEMICAL-REACTIONS
TRANSITION-STATES
WAVE-FUNCTIONS
VB-SCF
VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method
期刊论文
http://dx.doi.org/10.1021/jp211314j, 2012
Ying, F. M.
;
Chang, X.
;
Su, P. F.
;
Wu, W.
;
吴玮
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2013/12/12
POLARIZABLE CONTINUUM MODEL
DENSITY-FUNCTIONAL THEORY
AB-INITIO VB/MM
WATER CLUSTERS
ANISOTROPIC DIELECTRICS
CHEMICAL-REACTIONS
SOLVATION MODELS
SCF CALCULATIONS
IONIC-SOLUTIONS
HYDRATED IONS
Bonding Conundrums in the C-2 Molecule: A Valence Bond Study
期刊论文
http://dx.doi.org/10.1021/ct100577v, 2011
Su, PF
;
Wu, JF
;
Gu, JJ
;
Wu, W
;
Shaik, S
;
Hiberty, PC
;
吴玮
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2013/12/12
ELECTRON-DENSITY DISTRIBUTIONS
SINGLE-CRYSTAL STRUCTURES
POTENTIAL-ENERGY CURVES
C-C-BONDS
CONFIGURATION-INTERACTION
AB-INITIO
VB-SCF
ACETYLENE
STATES
SPECTROSCOPY
Tensile and compressive mechanical behavior of twinned silicon carbide nanowires
期刊论文
acta materialia, 2010, 卷号: 58, 期号: 6, 页码: 1963-1971
作者:
Li JB
收藏
  |  
浏览/下载:63/1
  |  
提交时间:2010/04/22
Twinning
Nanotructures
Fracture
Buckling
Molecular dynamics
CHEMICAL-VAPOR-DEPOSITION
AB-INITIO CALCULATIONS
BETA-SIC NANOWIRES
LOW-TEMPERATURE
THIN-FILMS
SIMULATION
ELASTICITY
NANOTUBES
POLYTYPES
GROWTH
Possible origin of ferromagnetism in undoped anatase TiO2
期刊论文
physical review b, 2009, 卷号: 79, 期号: 9, 页码: art. no. 092411
作者:
Li JB
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  |  
浏览/下载:71/34
  |  
提交时间:2010/03/08
ab initio calculations
ferromagnetic materials
magnetic moments
magnetic semiconductors
titanium compounds
vacancies (crystal)
Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors
期刊论文
applied physics letters, 2009, 卷号: 94, 期号: 21, 页码: art. no. 212109
作者:
Li JB
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浏览/下载:112/0
  |  
提交时间:2010/03/08
ab initio calculations
band structure
cadmium compounds
III-V semiconductors
II-VI semiconductors
IV-VI semiconductors
zinc compounds
分子激发态的理论研究--光谱性质与成键特征的价键计算方法探索
学位论文
2008, 1997
曹泽星
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  |  
浏览/下载:1/0
  |  
提交时间:2016/02/14
Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles
期刊论文
physical review b, 2008, 卷号: 78, 期号: 19, 页码: art. no. 195206
Shi LJ
;
Zhu LF
;
Zhao YH
;
Liu BG
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  |  
浏览/下载:217/56
  |  
提交时间:2010/03/08
ab initio calculations
aluminium compounds
annealing
band structure
chromium
Curie temperature
density functional theory
exchange interactions (electron)
ferromagnetic materials
III-V semiconductors
semimagnetic semiconductors
total energy
vacancies (crystal)
The ground and excited states of polyenyl radicals C2n1H2n+1 (n=2-13): A valence bond study
期刊论文
http://dx.doi.org/10.1002/cphc.200300935, 2004
Wu,W
;
Luo,Y
;
Danovich,D
;
Shaik,S
;
Song,LC
;
吴玮
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2013/12/12
CONFIGURATION-INTERACTION CALCULATIONS
DOUBLET STABILITY
LINEAR POLYENES
MRD-CI
ALLYL
WAVEFUNCTIONS
RESONANCE
SOLITONS
SCF
A practical valence bond method: A configuration interaction method approach with perturbation theoretic facility
期刊论文
http://dx.doi.org/10.1002/jcc.10382, 2004
Wu,W
;
Shaik,S
;
Zhang,Q
;
Song,LC
;
吴玮
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2013/12/12
HYDROGEN ABSTRACTION
ELECTRON CORRELATION
VB-SCF
MRD-CI
ORBITALS
STATES
F2
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