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Conceptual density functional theory
被引:4280
作者
:
Geerlings, P
论文数:
0
引用数:
0
h-index:
0
机构:
Vrij Univ Brussel, Fac Wetenschappen, Eenheid Algemene Chem, B-1050 Brussels, Belgium
Geerlings, P
De Proft, F
论文数:
0
引用数:
0
h-index:
0
机构:
Vrij Univ Brussel, Fac Wetenschappen, Eenheid Algemene Chem, B-1050 Brussels, Belgium
De Proft, F
Langenaeker, W
论文数:
0
引用数:
0
h-index:
0
机构:
Vrij Univ Brussel, Fac Wetenschappen, Eenheid Algemene Chem, B-1050 Brussels, Belgium
Langenaeker, W
机构
:
[1]
Vrij Univ Brussel, Fac Wetenschappen, Eenheid Algemene Chem, B-1050 Brussels, Belgium
[2]
Janssen Pharmaceut NV, Dept Mol Design & Chemoinformat, B-2340 Beerse, Belgium
来源
:
CHEMICAL REVIEWS
|
2003年
/ 103卷
/ 05期
关键词
:
D O I
:
10.1021/cr990029p
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
[No abstract available]
引用
收藏
页码:1793 / 1873
页数:81
相关论文
共 828 条
[1]
Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes
Aihara, J
论文数:
0
引用数:
0
h-index:
0
机构:
Shizuoka Univ, Fac Sci, Dept Chem, Oya, Shizuoka 4228529, Japan
Shizuoka Univ, Fac Sci, Dept Chem, Oya, Shizuoka 4228529, Japan
Aihara, J
[J].
THEORETICAL CHEMISTRY ACCOUNTS,
1999,
102
(1-6)
: 134
-
138
[2]
Correlation found between the HOMO-LUMO energy separation and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenes
Aihara, J
论文数:
0
引用数:
0
h-index:
0
机构:
Shizuoka Univ, Fac Sci, Dept Chem, Shizuoka 4228529, Japan
Shizuoka Univ, Fac Sci, Dept Chem, Shizuoka 4228529, Japan
Aihara, J
[J].
PHYSICAL CHEMISTRY CHEMICAL PHYSICS,
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(14)
: 3121
-
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[3]
Why are some polycyclic aromatic hydrocarbons extremely reactive?
Aihara, J
论文数:
0
引用数:
0
h-index:
0
机构:
Shizuoka Univ, Fac Sci, Dept Chem, Ohya, Shizuoka 4228529, Japan
Shizuoka Univ, Fac Sci, Dept Chem, Ohya, Shizuoka 4228529, Japan
Aihara, J
[J].
PHYSICAL CHEMISTRY CHEMICAL PHYSICS,
1999,
1
(14)
: 3193
-
3197
[4]
The Markovnikov regioselectivity rule in the light of site activation models
Aizman, A
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0
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0
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0
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Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Aizman, A
Contreras, R
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0
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Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Contreras, R
Galván, M
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0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Galván, M
Cedillo, A
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0
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0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Cedillo, A
Santos, JC
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0
h-index:
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机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Santos, JC
Chamorro, E
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Chamorro, E
[J].
JOURNAL OF PHYSICAL CHEMISTRY A,
2002,
106
(34)
: 7844
-
7849
[5]
Legendre transforms in chemical thermodynamics
Alberty, RA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Massachusetts Inst. of Technology, Cambridge
Alberty, RA
[J].
JOURNAL OF CHEMICAL THERMODYNAMICS,
1997,
29
(05)
: 501
-
516
[6]
ALLEN LC, 1992, J MOL STRUC-THEOCHEM, V93, P313, DOI 10.1016/0166-1280(92)87083-C
[7]
ELECTRONEGATIVITY IS THE AVERAGE ONE-ELECTRON ENERGY OF THE VALENCE-SHELL ELECTRONS IN GROUND-STATE FREE ATOMS
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
ALLEN, LC
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1989,
111
(25)
: 9003
-
9014
[8]
ELECTRONEGATIVITY SCALES
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Princeton University, Princeton
ALLEN, LC
[J].
ACCOUNTS OF CHEMICAL RESEARCH,
1990,
23
(06)
: 175
-
176
[9]
EXTENSION AND COMPLETION OF THE PERIODIC-TABLE
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Princeton University, New Jersey 08544, Princeton
ALLEN, LC
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1992,
114
(04)
: 1510
-
1511
[10]
CHEMISTRY AND ELECTRONEGATIVITY
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Princeton University, Princeton, New Jersey
ALLEN, LC
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1994,
49
(03)
: 253
-
277
←
1
2
3
4
5
6
7
8
9
10
→
共 828 条
[1]
Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes
Aihara, J
论文数:
0
引用数:
0
h-index:
0
机构:
Shizuoka Univ, Fac Sci, Dept Chem, Oya, Shizuoka 4228529, Japan
Shizuoka Univ, Fac Sci, Dept Chem, Oya, Shizuoka 4228529, Japan
Aihara, J
[J].
THEORETICAL CHEMISTRY ACCOUNTS,
1999,
102
(1-6)
: 134
-
138
[2]
Correlation found between the HOMO-LUMO energy separation and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenes
Aihara, J
论文数:
0
引用数:
0
h-index:
0
机构:
Shizuoka Univ, Fac Sci, Dept Chem, Shizuoka 4228529, Japan
Shizuoka Univ, Fac Sci, Dept Chem, Shizuoka 4228529, Japan
Aihara, J
[J].
PHYSICAL CHEMISTRY CHEMICAL PHYSICS,
2000,
2
(14)
: 3121
-
3125
[3]
Why are some polycyclic aromatic hydrocarbons extremely reactive?
Aihara, J
论文数:
0
引用数:
0
h-index:
0
机构:
Shizuoka Univ, Fac Sci, Dept Chem, Ohya, Shizuoka 4228529, Japan
Shizuoka Univ, Fac Sci, Dept Chem, Ohya, Shizuoka 4228529, Japan
Aihara, J
[J].
PHYSICAL CHEMISTRY CHEMICAL PHYSICS,
1999,
1
(14)
: 3193
-
3197
[4]
The Markovnikov regioselectivity rule in the light of site activation models
Aizman, A
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Aizman, A
Contreras, R
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Contreras, R
Galván, M
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Galván, M
Cedillo, A
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Cedillo, A
Santos, JC
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Santos, JC
Chamorro, E
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Tecn Federico Santa Maria, Dept Quim, Valparaiso, Chile
Chamorro, E
[J].
JOURNAL OF PHYSICAL CHEMISTRY A,
2002,
106
(34)
: 7844
-
7849
[5]
Legendre transforms in chemical thermodynamics
Alberty, RA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Massachusetts Inst. of Technology, Cambridge
Alberty, RA
[J].
JOURNAL OF CHEMICAL THERMODYNAMICS,
1997,
29
(05)
: 501
-
516
[6]
ALLEN LC, 1992, J MOL STRUC-THEOCHEM, V93, P313, DOI 10.1016/0166-1280(92)87083-C
[7]
ELECTRONEGATIVITY IS THE AVERAGE ONE-ELECTRON ENERGY OF THE VALENCE-SHELL ELECTRONS IN GROUND-STATE FREE ATOMS
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
ALLEN, LC
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1989,
111
(25)
: 9003
-
9014
[8]
ELECTRONEGATIVITY SCALES
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Princeton University, Princeton
ALLEN, LC
[J].
ACCOUNTS OF CHEMICAL RESEARCH,
1990,
23
(06)
: 175
-
176
[9]
EXTENSION AND COMPLETION OF THE PERIODIC-TABLE
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Princeton University, New Jersey 08544, Princeton
ALLEN, LC
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1992,
114
(04)
: 1510
-
1511
[10]
CHEMISTRY AND ELECTRONEGATIVITY
ALLEN, LC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Princeton University, Princeton, New Jersey
ALLEN, LC
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1994,
49
(03)
: 253
-
277
←
1
2
3
4
5
6
7
8
9
10
→