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科研机构
厦门大学 [16]
内容类型
期刊论文 [16]
发表日期
2014 [3]
2011 [3]
2010 [1]
2009 [3]
2008 [2]
2005 [1]
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专题:厦门大学
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The Nature of the Fourth Bond in the Ground State of C-2 : The Quadruple Bond Conundrum
期刊论文
http://dx.doi.org/10.1002/chem.201400356, 2014
Danovich, David
;
Hiberty, Philippe C.
;
Wu, Wei
;
Rzepa, Henry S.
;
Shaik, Sason
;
吴玮
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
VALENCE-BOND
DISSOCIATION ENERGY
FORCE-CONSTANTS
ONE MOLECULE
2 ATOMS
3 VIEWS
INTERNUCLEAR DISTANCES
ETHYNYL CCH
ACETYLENE
CARBON
The V state of ethylene: valence bond theory takes up the challenge
期刊论文
http://dx.doi.org/10.1007/s00214-013-1441-x, 2014
Wu, Wei
;
Zhang, Huaiyu
;
Braida, Benoit
;
Shaik, Sason
;
Hiberty, Philippe C.
;
吴玮
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2015/07/22
VERTICAL EXCITATION-ENERGIES
COUPLED-CLUSTER CALCULATIONS
EXCITED-STATES
CONFIGURATION-INTERACTION
WAVE-FUNCTIONS
DYNAMIC CORRELATION
BREATHING ORBITALS
BASIS-SETS
PI
ASTERISK
Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories
期刊论文
http://dx.doi.org/10.1021/ct500367s, 2014
Zhang, Huaiyu
;
Danovich, David
;
Wu, Wei
;
Braida, Benoit
;
Hiberty, Philippe C.
;
Shaik, Sason
;
吴玮
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
CONSISTENT-FIELD METHOD
CONFIGURATION-INTERACTION
DYNAMIC CORRELATION
LOCALIZATION
DISSOCIATION
ENERGIES
COMPACT
F2
北极经济再发现下的国际合作状况研究
期刊论文
2011
张侠
;
ZHANG Xia
;
屠景芳
;
TU Jingfang
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2014/04/04
北极
The Arctic
国际合作
International Cooperation
主题和领域
Subjects and Issues of Cooperation
合作途径
Approaches to Cooperate
秩序
Order in Arctic Cooperation
Classical Valence Bond Approach by Modern Methods
期刊论文
2011
Wu, Wei
;
吴玮
;
Su, Peifeng
;
Shaik, Sason(Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem)
;
Hiberty, Philippe C.(Univ Paris 11, Lab Chim Phys)
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2012/02/21
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
Multiple Low-Lying States for Compound I of P450(cam) and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
期刊论文
2010
Chen, Hui(Hebrew Univ Jerusalem, Inst Chem)
;
Song, Jinshuai(Hebrew Univ Jerusalem, Inst Chem)
;
Lai, Wenzhen(Hebrew Univ Jerusalem, Inst Chem)
;
Wu, Wei
;
吴玮
;
Shaik, Sason(Hebrew Univ Jerusalem, Inst Chem)
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2011/04/26
An Excursion from Normal to Inverted C-C Bonds Shows a Clear Demarcation between Covalent and Charge-Shift C-C Bonds
期刊论文
2009
Shaik, Sason(Hebrew Univ Jerusalem, Inst Chem)
;
Chen, Zhenhua
;
Wu, Wei
;
吴玮
;
Stanger, Amnon(Technion Israel Inst Technol, Schulich Fac Chem)
;
Danovich, David(Hebrew Univ Jerusalem, Inst Chem)
;
Hiberty, Philippe C.(Univ Paris 11, Grp Chim Theor)
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2011/04/26
bond theory
charge-shift bonding
covalent bonding
density functional calculations
propellanes
Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory
期刊论文
2009
Chen, Zhenhua
;
Song, Jinshuai
;
Shaik, Sason(Hebrew Univ Jerusalem, Inst Chem)
;
Hiberty, Philippe C.(Univ Paris 11, CNRS)
;
Wu, Wei
;
吴玮
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2011/04/26
Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types
期刊论文
2009
Zhang, Lixian
;
Ying, Fuming
;
Wu, Wei
;
吴玮
;
Hiberty, Philippe C.(Univ Paris 11, Grp Chim Theor)
;
Shaik, Sason(Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum)
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2011/04/26
ab initio calculations
bond theory
charge-shift bonding
electron pairing
valence bonds
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