-
Notifications
You must be signed in to change notification settings - Fork 0
/
biblio.bib
155 lines (140 loc) · 5.65 KB
/
biblio.bib
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
@Book{bader1994atoms,
author = {Bader, Richard F. W.},
publisher = {Clarendon Press},
title = {{A}toms in {M}olecules: {A} {Q}uantum {T}heory},
year = {1994},
isbn = {9780198558651},
series = {International Ser. of Monogr. on Chem},
lccn = {93046241},
}
@Article{BondedatomfragmentsHirshfeld1977,
author = {Hirshfeld, F. L.},
journal = {Theor. Chim. Acta},
title = {Bonded-atom fragments for describing molecular charge densities},
year = {1977},
pages = {129--138},
volume = {44},
doi = {10.1007/bf00549096},
}
@Article{CriticalanalysisextensionBAA2007,
author = {Bultinck, Patrick and Van Alsenoy, Christian and Ayers, Paul W. and Carb\'{o}-Dorca, Ram\'{o}n},
journal = {J. Chem. Phys.},
title = {{C}ritical analysis and extension of the {H}irshfeld atoms in molecules},
year = {2007},
pages = {144111},
volume = {126},
doi = {10.1063/1.2715563},
}
@Article{ExtensionHirshfeldMethodGKB2011,
author = {Geldof, D. and Krishtal, A. and Blockhuys, F. and Van Alsenoy, C.},
journal = {J. Chem. Theory Comput.},
title = {{A}n {E}xtension of the {H}irshfeld {M}ethod to {O}pen {S}hell {S}ystems {U}sing {F}ractional {O}ccupations},
year = {2011},
pages = {1328--1335},
volume = {7},
doi = {10.1021/ct100743h},
}
@Article{QTAIMncenterdelocalizationMGM2007,
author = {Mandado, Marcos and Gonz\'{a}lez-Moa, Mar\'{i}a J. and Mosquera, Ricardo A.},
journal = {J. Comput. Chem.},
title = {{QTAIM} n-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles},
year = {2007},
pages = {127--136},
volume = {28},
doi = {10.1002/jcc.20468},
keywords = {ndeloc},
}
@Article{LocalaromaticitystudyMOM2006,
author = {Mandado, Marcos and Otero, Nicol\'{a}s and Mosquera, Ricardo A.},
journal = {Tetrahedron},
title = {Local aromaticity study of heterocycles using n-center delocalization indices: the role of aromaticity on the relative stability of position isomers},
year = {2006},
pages = {12204--12210},
volume = {62},
doi = {10.1016/j.tet.2006.10.022},
}
@Article{UnleashingQuadraticNonlinearKOP2014,
author = {Karamanis, Panaghiotis and Otero, Nicol\'{a}s and Pouchan, Claude},
journal = {J. Am. Chem. Soc.},
title = {{U}nleashing the {Q}uadratic {N}onlinear {O}ptical {R}esponses of {G}raphene by {C}onfining {W}hite-{G}raphene ($h$-{BN}) {S}ections in {I}ts {F}ramework},
year = {2014},
pages = {7464--7473},
volume = {136},
doi = {10.1021/ja502631w},
keywords = {ndeloc},
}
@Article{simplemeasureelectronBE1990,
author = {Becke, A. D. and Edgecombe, K. E.},
journal = {J. Chem. Phys.},
title = {{A} {S}imple {M}easure of {E}lectron {L}ocalization in {A}tomic and {M}olecular {S}ystems},
year = {1990},
pages = {5397--5403},
volume = {92},
doi = {10.1063/1.458517},
}
@Article{ElectronLocalizationSolidSJF1992,
author = {Savin, Andreas and Jepsen, Ove and Flad, J\"{u}rgen and Andersen, Ole Krogh and Preuss, Heinzwerner and von Schnering, Hans Georg},
journal = {Angew. Chem. Int. Ed.},
title = {{E}lectron {L}ocalization in {S}olid-{S}tate {S}tructures of the {E}lements: the {D}iamond {S}tructure},
year = {1992},
pages = {187--188},
volume = {31},
doi = {10.1002/anie.199201871},
}
@Article{MulticenterbondindicesBPD2005,
author = {Bultinck, Patrick and Ponec, Robert and Damme, Sofie Van},
journal = {J. Phys. Org. Chem.},
title = {Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons},
year = {2005},
pages = {706--718},
volume = {18},
doi = {10.1002/poc.922},
}
@Article{ChemicalgraphtheoryMGM2007,
author = {Mandado, Marcos and Gonz\'{a}lez-Moa, Mar\'{i}a J. and Mosquera, Ricardo A.},
journal = {J. Comput. Chem.},
title = {Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons},
year = {2007},
pages = {1625--1633},
volume = {28},
doi = {10.1002/jcc.20647},
keywords = {ndeloc},
}
@Article{DefinitionmulticenterbondGGM1990,
author = {Giambiagi, Mario and de Giambiagi, Myriam S. and Mundim, Kleber C.},
journal = {Struct. Chem.},
title = {Definition of a multicenter bond index},
year = {1990},
pages = {423--427},
volume = {1},
doi = {10.1007/bf00671228},
}
@Article{GraphicallinkingMOBGG2000,
author = {Bollini, Carlos Guido and Giambiagi, Mario and de Giambiagi, Myriam Segre and Paiva de Figueiredo, Aloysio},
journal = {J. Math. Chem.},
title = {Graphical linking of a {MO} multicenter bond index to {VB} structures},
year = {2000},
pages = {71--81},
volume = {28},
doi = {10.1023/A:1018844410832},
}
@Article{GraphicalLinkingMOBGG2001,
author = {Bollini, Carlos Guido and Giambiagi, Mario and de Giambiagi, Myriam Segre and de Figueiredo, Aloysio Paiva},
journal = {Struct. Chem.},
title = {Graphical {Linking} of {MO} {Multicenter} {Bond} {Index} and {VB} {Structures}. {II}- 5-c {Rings} and 6-c {Heterocyclic} {Rings}},
year = {2001},
pages = {113--120},
volume = {12},
doi = {10.1023/A:1016692425299},
}
@Article{calculationelectronlocalizationPSD2002,
author = {Poater, Jordi and Sol\`{a}, Miquel and Duran, Miquel and Fradera, Xavier},
journal = {Theor. Chem. Acc.},
title = {The calculation of electron localization and delocalization indices at the {H}artree-{F}ock, density functional and post-{H}artree-{F}ock levels of theory},
year = {2002},
issn = {1432-881X},
pages = {362--371},
volume = {107},
doi = {10.1007/s00214-002-0356-8},
}
@Comment{jabref-meta: databaseType:bibtex;}