-
1
-
-
0342522385
-
Contributions to the notation of organic and inorganic compounds
-
Frankland, E.W. Contributions to the notation of organic and inorganic compounds. J. Chem. Soc. 1866, 19, 372-395.
-
(1866)
J. Chem. Soc
, vol.19
, pp. 372-395
-
-
Frankland, E.W.1
-
2
-
-
0002530663
-
Sur la constitution des substances aromatiques
-
Kekule, A. Sur la constitution des substances aromatiques. Bull. Soc. Chim. 1865, 3, 98.
-
(1865)
Bull. Soc. Chim
, vol.3
, pp. 98
-
-
Kekule, A.1
-
3
-
-
0009100520
-
Note sur quelques produits de substitution de la benzine
-
Kekule, A. Note sur quelques produits de substitution de la benzine. Bull. Acad. Roy. Belg. 1865, 119, 551.
-
(1865)
Bull. Acad. Roy. Belg
, vol.119
, pp. 551
-
-
Kekule, A.1
-
4
-
-
0010871890
-
Untersuchungen uber aromatische Verbindungen
-
Kekule, A. Untersuchungen uber aromatische Verbindungen. Ann. Chem. 1865, 137, 129.
-
(1865)
Ann. Chem
, vol.137
, pp. 129
-
-
Kekule, A.1
-
9
-
-
0000867708
-
Definition of aromaticity basing on harmonic oscillator model
-
Kruszewski, J.; Krygowski, T.M. Definition of aromaticity basing on harmonic oscillator model. Tetrahedron Lett. 1972, 36, 3839.
-
(1972)
Tetrahedron Lett
, vol.36
, pp. 3839
-
-
Kruszewski, J.1
Krygowski, T.M.2
-
10
-
-
27744578989
-
Energetic aspects of cyclic Pi-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies
-
Cyránski, M.K. Energetic aspects of cyclic Pi-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies. Chem. Rev. 2005, 105, 3773.
-
(2005)
Chem. Rev
, vol.105
, pp. 3773
-
-
Cyránski, M.K.1
-
11
-
-
0011190497
-
Nucleusindependent chemical shifts: A simple and efficient aromaticity probe
-
Schleyer, P.V.R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Eikema Hommes, N.J.R. Nucleusindependent chemical shifts: A simple and efficient aromaticity probe. J. Am. Chem. Soc. 1996, 118, 6317.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 6317
-
-
Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Eikema Hommes, N.J.R.5
-
12
-
-
0000662399
-
An evaluation of the aromaticity of inorganic rings: Refined evidence from magnetic properties
-
Schleyer, P.V.R.; Jiao, H.; Eikema Hommes, N.J.R.; Malkin, V.G.; Malkina, O. An evaluation of the aromaticity of inorganic rings: Refined evidence from magnetic properties. J. Am. Chem. Soc. 1997, 119, 12669.
-
(1997)
J. Am. Chem. Soc
, vol.119
, pp. 12669
-
-
Schleyer, P.V.R.1
Jiao, H.2
Eikema Hommes, N.J.R.3
Malkin, V.G.4
Malkina, O.5
-
13
-
-
0042888578
-
Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity
-
Schleyer, P.V.R.; Manoharan, M.; Wang, Z.; Kiran, X.B.; Jiao, H.; Puchta, R.; Eikema Hommes, N.J.R. Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity. Org. Lett. 2001, 3, 2465.
-
(2001)
Org. Lett
, vol.3
, pp. 2465
-
-
Schleyer, P.V.R.1
Manoharan, M.2
Wang, Z.3
Kiran, X.B.4
Jiao, H.5
Puchta, R.6
Eikema Hommes, N.J.R.7
-
14
-
-
0000719180
-
Quantum theory of interatomic currents in aromatic compounds
-
London, F. Quantum theory of interatomic currents in aromatic compounds. J. Phys. Radium 1937, 8, 397.
-
(1937)
J. Phys. Radium
, vol.8
, pp. 397
-
-
London, F.1
-
15
-
-
27744481399
-
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches
-
Poater, J.; Duran, M.; Solà, M.; Silvi, B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chem. Rev. 2005, 105, 3911.
-
(2005)
Chem. Rev
, vol.105
, pp. 3911
-
-
Poater, J.1
Duran, M.2
Solà, M.3
Silvi, B.4
-
16
-
-
0037455221
-
The delocalization index as an electronic aromaticity criterion: Application to a series of planar polycyclic aromatic hydrocarbons
-
Poater, J.; Fradera, X.; Duran, M.; Solà, M. The delocalization index as an electronic aromaticity criterion: Application to a series of planar polycyclic aromatic hydrocarbons. Chem. Eur. J. 2003, 9, 400.
-
(2003)
Chem. Eur. J
, vol.9
, pp. 400
-
-
Poater, J.1
Fradera, X.2
Duran, M.3
Solà, M.4
-
17
-
-
0034254102
-
Multicenter bond indices as a measure of aromaticity
-
Giambiagi, M.; de Giambiagi, M.S.; dos Santos, C.D.; de Figueiredo, A.P. Multicenter bond indices as a measure of aromaticity. Phys. Chem. Chem. Phys. 2000, 2, 3381.
-
(2000)
Phys. Chem. Chem. Phys
, vol.2
, pp. 3381
-
-
Giambiagi, M.1
de Giambiagi, M.S.2
dos Santos, C.D.3
de Figueiredo, A.P.4
-
18
-
-
0034337947
-
Graphical linking of a MO multicenter bond index to VB structures
-
Bollini, C.G.; Giambiagi, M.; de Giambiagi, M.S.; Figueiredo, A.P. Graphical linking of a MO multicenter bond index to VB structures. J. Math. Chem. 2000, 28, 71.
-
(2000)
J. Math. Chem
, vol.28
, pp. 71
-
-
Bollini, C.G.1
Giambiagi, M.2
de Giambiagi, M.S.3
Figueiredo, A.P.4
-
19
-
-
22544482677
-
Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
-
Bultinck, P.; Ponec, R.; Van Damme, S. Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons. J. Phys. Org. Chem. 2005, 18, 706.
-
(2005)
J. Phys. Org. Chem
, vol.18
, pp. 706
-
-
Bultinck, P.1
Ponec, R.2
Van Damme, S.3
-
20
-
-
84986958669
-
Aromaticity as a multidimensional phenomenon
-
Jug, K.; Koster, A.M. Aromaticity as a multidimensional phenomenon. J. Phys. Org. Chem. 1991, 4, 163.
-
(1991)
J. Phys. Org. Chem
, vol.4
, pp. 163
-
-
Jug, K.1
Koster, A.M.2
-
21
-
-
0000345199
-
Aromaticity as a quantitative concept. 7. Aromaticity reaffirmed as a multidimensional characteristic
-
Katritzky, A.R.; Karelson, M.; Sild, S.; Krygowski, T.M.; Jug, K. Aromaticity as a quantitative concept. 7. Aromaticity reaffirmed as a multidimensional characteristic. J. Org. Chem. 1998, 63, 5228.
-
(1998)
J. Org. Chem
, vol.63
, pp. 5228
-
-
Katritzky, A.R.1
Karelson, M.2
Sild, S.3
Krygowski, T.M.4
Jug, K.5
-
22
-
-
0042621862
-
Szafran, M. Aromaticity as a quantitative concept. 1. A statistical demonstration of the orthogonality of classical and magnetic aromaticity in 5-membered and 6-membered heterocycles
-
Katritzky, A.R.; Barczynski, P.; Musumarra, G.; Pisano, D.; Szafran, M. Aromaticity as a quantitative concept. 1. A statistical demonstration of the orthogonality of classical and magnetic aromaticity in 5-membered and 6-membered heterocycles. J. Am. Chem. Soc. 1989, 111, 7.
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 7
-
-
Katritzky, A.R.1
Barczynski, P.2
Musumarra, G.3
Pisano, D.4
-
23
-
-
38349162580
-
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons
-
Fias, S.; Van Damme, S.; Bultinck, P. Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons. J. Comput. Chem. 2008, 29, 358.
-
(2008)
J. Comput. Chem
, vol.29
, pp. 358
-
-
Fias, S.1
Van Damme, S.2
Bultinck, P.3
-
24
-
-
53849122960
-
Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons
-
Fias, S.; Fowler, P.W.; Delgado, J.L.; Hahn, U.; Bultinck, P. Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons. Chem. Eur. J. 2008, 14, 3093.
-
(2008)
Chem. Eur. J
, vol.14
, pp. 3093
-
-
Fias, S.1
Fowler, P.W.2
Delgado, J.L.3
Hahn, U.4
Bultinck, P.5
-
25
-
-
33846448212
-
Generalized Polansky index as a new means for the quantitative characterization of aromaticity in polycyclic aromatic hydrocarbons
-
Bultinck, P.; Ponec, R.; Gallegos, A.; Fias, S.; Van Damme, S.; Carbó-Dorca, R. Generalized Polansky index as a new means for the quantitative characterization of aromaticity in polycyclic aromatic hydrocarbons. Croat. Chem. Acta 2006, 79, 363.
-
(2006)
Croat. Chem. Acta
, vol.79
, pp. 363
-
-
Bultinck, P.1
Ponec, R.2
Gallegos, A.3
Fias, S.4
Van Damme, S.5
Carbó-Dorca, R.6
-
26
-
-
33846636382
-
A molecular quantum similarity and generalized population analysis of the aromaticity in linear polyacenes
-
Bultinck, P.; Ponec, R.; Carbó-Dorca, R. A molecular quantum similarity and generalized population analysis of the aromaticity in linear polyacenes. J. Comput. Chem. 2007, 28, 152.
-
(2007)
J. Comput. Chem
, vol.28
, pp. 152
-
-
Bultinck, P.1
Ponec, R.2
Carbó-Dorca, R.3
-
27
-
-
33845202357
-
Local aromaticity via generalized population analysis and quantum similarity versus magnetic indices
-
Bultinck, P.; Fias, S.; Ponec, R. Local aromaticity via generalized population analysis and quantum similarity versus magnetic indices. Chem. Eur. J. 2006, 12, 8813.
-
(2006)
Chem. Eur. J
, vol.12
, pp. 8813
-
-
Bultinck, P.1
Fias, S.2
Ponec, R.3
-
28
-
-
0000531639
-
Aromaticity-exercise in chemical futility
-
Binsch, G. Aromaticity-exercise in chemical futility. Naturwissenschaften 1973, 60, 369.
-
(1973)
Naturwissenschaften
, vol.60
, pp. 369
-
-
Binsch, G.1
-
29
-
-
0035793355
-
Observation of all-metal aromatic molecules
-
Li, X.; Kuznetsov, A.E.; Zhang, H.; Boldyrev, A.I.; Wang, L. Observation of all-metal aromatic molecules. Science 2001, 291, 859.
-
(2001)
Science
, vol.291
, pp. 859
-
-
Li, X.1
Kuznetsov, A.E.2
Zhang, H.3
Boldyrev, A.I.4
Wang, L.5
-
30
-
-
0037466650
-
4-anion
-
4-anion. Science 2003, 300, 622.
-
(2003)
Science
, vol.300
, pp. 622
-
-
Kuznetsov, A.E.1
Birch, K.A.2
Boldyrev, A.I.3
Li, X.4
Zhai, H.-J.5
Wang, L.-S.6
-
31
-
-
27744516383
-
All-metal aromaticity and antiaromaticity
-
Boldyrev, A.I.; Wang, L.-S. All-metal aromaticity and antiaromaticity. Chem. Rev. 2005, 249, 3716.
-
(2005)
Chem. Rev
, vol.249
, pp. 3716
-
-
Boldyrev, A.I.1
Wang, L.-S.2
-
32
-
-
27844488401
-
DFT study of “all-metal” aromatic compounds
-
Tsipis, C.A. DFT study of “all-metal” aromatic compounds. Coord. Chem. Rev. 2005, 249, 2740.
-
(2005)
Coord. Chem. Rev
, vol.249
, pp. 2740
-
-
Tsipis, C.A.1
-
35
-
-
0942268770
-
4 clusters: Ring current patterns versus electron counting
-
4 clusters: Ring current patterns versus electron counting. Phys. Chem. Chem. Phys. 2004, 6, 285.
-
(2004)
Phys. Chem. Chem. Phys
, vol.6
, pp. 285
-
-
Havenith, R.W.A.1
Fowler, P.W.2
Steiner, E.3
Shetty, S.4
Kanhere, D.5
Pal, S.6
-
39
-
-
0242582922
-
Do all-metal antiaromatic clusters exist?
-
Chen, Z.; Corminboeuf, C.; Bohmann, J.; Schleyer, P. v. R. Do all-metal antiaromatic clusters exist? J. Am. Chem. Soc. 2003, 125, 13930.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 13930
-
-
Chen, Z.1
Corminboeuf, C.2
Bohmann, J.3
Schleyer, P.V.R.4
-
42
-
-
1242309807
-
Sigma-pi separation of the electron localization function and aromaticity
-
Santos, J.C.; Tiznado, W.; Contreras, R.; Fuentealba, P. Sigma-pi separation of the electron localization function and aromaticity. J. Chem. Phys. 2004, 120, 1670.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 1670
-
-
Santos, J.C.1
Tiznado, W.2
Contreras, R.3
Fuentealba, P.4
-
44
-
-
0037060156
-
On the resonance energy in new all-metal aromatic molecules
-
Boldyrev, A.I.; Kuznetsov, A.E. On the resonance energy in new all-metal aromatic molecules. Inorg. Chem. 2002, 41, 532.
-
(2002)
Inorg. Chem
, vol.41
, pp. 532
-
-
Boldyrev, A.I.1
Kuznetsov, A.E.2
-
46
-
-
37049006726
-
Bonding study in all-metal clusters containing Al4 units
-
Mandado, M.; Krishtal, A.; Van Alsenoy, C.; Bultinck, P. and Hermida-Ramón, J.M. Bonding study in all-metal clusters containing Al4 units. J. Phys. Chem. A 2007, 111, 11885.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 11885
-
-
Mandado, M.1
Krishtal, A.2
Van Alsenoy, C.3
Bultinck, P.4
Hermida-Ramón, J.M.5
-
47
-
-
40849106329
-
Bonding, reactivity and aromaticity in the light of the multicenter indices
-
Roy, D.R.; Bultinck, P.; Subramanian, V.; Chattaraj, P.K.; Bonding, reactivity and aromaticity in the light of the multicenter indices. J. Mol. Struct. (THEOCHEM) 2008, 854, 35.
-
(2008)
J. Mol. Struct. (THEOCHEM)
, vol.854
, pp. 35
-
-
Roy, D.R.1
Bultinck, P.2
Subramanian, V.3
Chattaraj, P.K.4
-
48
-
-
0011407476
-
Some recent advances in density matrix theory
-
McWeeny, R. Some recent advances in density matrix theory. Rev. Mod. Phys. 1960, 32, 335.
-
(1960)
Rev. Mod. Phys
, vol.32
, pp. 335
-
-
McWeeny, R.1
-
49
-
-
0031535033
-
Electron pairing and chemical bonds. Chemical structures, valences and structural similarities from the analysis of Fermi holes
-
Ponec, R. Electron pairing and chemical bonds. Chemical structures, valences and structural similarities from the analysis of Fermi holes. J. Math. Chem. 1997, 21, 323.
-
(1997)
J. Math. Chem
, vol.21
, pp. 323
-
-
Ponec, R.1
-
50
-
-
0032393953
-
Electron pairing and chemical bonds. Molecular structure form the analysis of pair density and related quantities
-
Ponec, R. Electron pairing and chemical bonds. Molecular structure form the analysis of pair density and related quantities. J. Math. Chem. 1998, 23, 85.
-
(1998)
J. Math. Chem
, vol.23
, pp. 85
-
-
Ponec, R.1
-
51
-
-
84987102159
-
Isopycnic orbital transformations and localization of natural orbital
-
Cioslowski, J. Isopycnic orbital transformations and localization of natural orbital. Int. J. Quant. Chem. Symp. 1990, 24, 15.
-
(1990)
Int. J. Quant. Chem. Symp
, vol.24
, pp. 15
-
-
Cioslowski, J.1
-
53
-
-
0034614542
-
Ab-initio theoretical study of three-center bonding on the basis of bond index
-
Sannigrahi, A.B.; Kar, T.K. Ab-initio theoretical study of three-center bonding on the basis of bond index. J. Mol. Struct. (THEOCHEM) 2000, 496 1.
-
(2000)
J. Mol. Struct. (THEOCHEM)
, vol.496
, pp. 1
-
-
Sannigrahi, A.B.1
Kar, T.K.2
-
54
-
-
23644434072
-
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds
-
Ponec, R.; Cooper, D.L. Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds. J. Mol. Struct. (THEOCHEM) 2005, 727, 133.
-
(2005)
J. Mol. Struct. (THEOCHEM)
, vol.727
, pp. 133
-
-
Ponec, R.1
Cooper, D.L.2
-
55
-
-
0000046848
-
Lewis model and beyond
-
Fradera, X.; Austen, M.A.; Bader, R.F.W. Lewis model and beyond. J. Phys. Chem. A, 1999, 103, 304.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 304
-
-
Fradera, X.1
Austen, M.A.2
Bader, R.F.W.3
-
56
-
-
37549006850
-
Application of Pople-Santry-Segal CNDO method to cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
-
Wiberg, K.B. Application of Pople-Santry-Segal CNDO method to cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron, 1968, 24, 1083.
-
(1968)
Tetrahedron
, vol.24
, pp. 1083
-
-
Wiberg, K.B.1
-
57
-
-
0002241380
-
Definition of a bond index with non-orthogonal basis-properties and applications
-
Giambiagi, M.; Giambiagi, M.S.; Grempel, D.R.; Heymann, C.D. Definition of a bond index with non-orthogonal basis-properties and applications. J. Chim. Phys. 1975, 72, 15.
-
(1975)
J. Chim. Phys
, vol.72
, pp. 15
-
-
Giambiagi, M.1
Giambiagi, M.S.2
Grempel, D.R.3
Heymann, C.D.4
-
58
-
-
0000661243
-
Charge, bond order and valences in the ab-initio SCF theory
-
Mayer, I. Charge, bond order and valences in the ab-initio SCF theory. Chem. Phys. Lett. 1983, 97, 270.
-
(1983)
Chem. Phys. Lett
, vol.97
, pp. 270
-
-
Mayer, I.1
-
59
-
-
33750347300
-
Analysis of electron delocalization in aromatic systems: Individual molecular orbital contributions to para-delocalization indexes (PDI)
-
Guell, M.; Matito, E.; Luis, J.M.; Poater, J.; Sola, M. Analysis of electron delocalization in aromatic systems: Individual molecular orbital contributions to para-delocalization indexes (PDI). J. Phys. Chem. A, 2006, 110, 11569.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 11569
-
-
Guell, M.1
Matito, E.2
Luis, J.M.3
Poater, J.4
Sola, M.5
-
60
-
-
79959281627
-
Atoms in molecules and population analysis
-
Ed. P.K. Chattaraj, CRC Press: New York
-
Bultinck, P. and Popelier, P. Atoms in molecules and population analysis. In Chemical Reactivity Theory, A Density Functional View, Ed. P.K. Chattaraj, CRC Press: New York, 2009, 215, 228.
-
(2009)
Chemical Reactivity Theory, A Density Functional View
, vol.215
, pp. 228
-
-
Bultinck, P.1
Popelier, P.2
-
61
-
-
11644266970
-
Electronic population analysis on LCAO-MO molecular wave functions. 1
-
Mulliken, R.S. Electronic population analysis on LCAO-MO molecular wave functions. 1. J. Chem. Phys. 1955, 23, 1833.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 1833
-
-
Mulliken, R.S.1
-
62
-
-
36849130718
-
Electronic population analysis on LCAO-MO molecular wave functions. 2. Overlap populations, bond orders, and covalent bond energies
-
Mulliken, R.S. Electronic population analysis on LCAO-MO molecular wave functions. 2. Overlap populations, bond orders, and covalent bond energies. J. Chem. Phys. 1955, 23, 1841.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 1841
-
-
Mulliken, R.S.1
-
63
-
-
36849131261
-
Electronic population analysis on LCAO-MO molecular wave functions. 3. Effects of hybridization on overlap and gross AO populations
-
Mulliken, R.S. Electronic population analysis on LCAO-MO molecular wave functions. 3. Effects of hybridization on overlap and gross AO populations. J. Chem. Phys. 1955, 23, 2338.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 2338
-
-
Mulliken, R.S.1
-
64
-
-
0041555242
-
Electronic population analysis on LCAO-MO molecular wave functions. Bonding and antibonding in LCAO and valence-bond theories
-
Mulliken, R.S. Electronic population analysis on LCAO-MO molecular wave functions. 4. Bonding and antibonding in LCAO and valence-bond theories. J. Chem. Phys. 1955, 23, 2343.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 2343
-
-
Mulliken, R.S.1
-
66
-
-
0345401784
-
A quantum-theory of molecular-structure and its applications
-
Bader, R.F.W. A quantum-theory of molecular-structure and its applications. Chem. Rev. 1991, 91, 893.
-
(1991)
Chem. Rev
, vol.91
, pp. 893
-
-
Bader, R.F.W.1
-
68
-
-
0001553329
-
Bonded-atom fragments for describing molecular charge-densities
-
Hirshfeld, F.L. Bonded-atom fragments for describing molecular charge-densities. Theor. Chim. Acta 1977, 44, 129.
-
(1977)
Theor. Chim. Acta
, vol.44
, pp. 129
-
-
Hirshfeld, F.L.1
-
70
-
-
34247193113
-
A critical analysis of the Hirshfeld atom in a molecule
-
Bultinck, P.; Van Alsenoy, C.; Ayers, P.W.; Carbó-Dorca, R. A critical analysis of the Hirshfeld atom in a molecule. J. Chem. Phys. 2007, 126, 144111.
-
(2007)
J. Chem. Phys
, vol.126
, pp. 144111
-
-
Bultinck, P.1
Van Alsenoy, C.2
Ayers, P.W.3
Carbó-Dorca, R.4
-
71
-
-
33845886383
-
General discussion
-
Bultinck, P. General discussion. Faraday Discussions 2007, 135, 244.
-
(2007)
Faraday Discussions
, vol.135
, pp. 244
-
-
Bultinck, P.1
-
72
-
-
34547602661
-
Uniqueness and basis set dependence of iterative Hirshfeld charges
-
Bultinck, P.; Ayers, P.W.; Fias, S.; Tiels, K.; Van Alsenoy, C. Uniqueness and basis set dependence of iterative Hirshfeld charges. Chem. Phys. Lett. 2007, 444, 205.
-
(2007)
Chem. Phys. Lett
, vol.444
, pp. 205
-
-
Bultinck, P.1
Ayers, P.W.2
Fias, S.3
Tiels, K.4
Van Alsenoy, C.5
-
73
-
-
0034254984
-
Information theory, atoms in molecules, and molecular similarity
-
Nalewajski, R.F.; Parr, R.G. Information theory, atoms in molecules, and molecular similarity. Proc. Natl. Acad. Sci. USA 2000, 97, 8879.
-
(2000)
Proc. Natl. Acad. Sci. USA
, vol.97
, pp. 8879
-
-
Nalewajski, R.F.1
Parr, R.G.2
-
74
-
-
0034511481
-
Atoms in molecules, an axiomatic approach. I. Maximum transferability
-
Ayers, P.W. Atoms in molecules, an axiomatic approach. I. Maximum transferability. J. Chem. Phys. 2000, 113, 10886.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 10886
-
-
Ayers, P.W.1
-
75
-
-
33646713000
-
Information theory, the shape function, and the hirshfeld atom
-
Ayers, P.W. Information theory, the shape function, and the hirshfeld atom. Theor. Chem. Acc. 2006, 115, 370.
-
(2006)
Theor. Chem. Acc
, vol.115
, pp. 370
-
-
Ayers, P.W.1
-
76
-
-
0000165116
-
A test of the hirshfeld definition of atomic charges and moments
-
Davidson, E.R.; Chakravorty, S. A test of the hirshfeld definition of atomic charges and moments. Theor. Chim. Acta 1992, 83, 319.
-
(1992)
Theor. Chim. Acta
, vol.83
, pp. 319
-
-
Davidson, E.R.1
Chakravorty, S.2
-
77
-
-
6344255191
-
Atomic charges are measurable quantum expectation values:A rebuttal of criticisms of QTAIM charges
-
Bader, R.F.W., Matta, C.F. Atomic charges are measurable quantum expectation values:A rebuttal of criticisms of QTAIM charges. J. Phys. Chem. A 2004, 108, 8385.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 8385
-
-
Bader, R.F.W.1
Matta, C.F.2
-
78
-
-
33745444250
-
An experimentalist’s reply to “What is an atom in a molecule?"
-
Matta, C.F.; Bader, R.F.W. An experimentalist’s reply to “What is an atom in a molecule?" J. Phys. Chem. A 2006, 110, 6365.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 6365
-
-
Matta, C.F.1
Bader, R.F.W.2
-
79
-
-
0000197433
-
Calculation of magnetic response properties using a continuous set of gauge transformations
-
Keith, T.A.; Bader, R.F.W. Calculation of magnetic response properties using a continuous set of gauge transformations. Chem. Phys. Lett. 1993, 210, 223.
-
(1993)
Chem. Phys. Lett
, vol.210
, pp. 223
-
-
Keith, T.A.1
Bader, R.F.W.2
-
80
-
-
0001560524
-
On CHF calculations of 2nd-order magnetic-properties using the method of continuous transformation of origin of the current-density
-
Coriani, S.; Lazzeretti, P.; Malagoli, M.; Zanasi, R. On CHF calculations of 2nd-order magnetic-properties using the method of continuous transformation of origin of the current-density. Theor. Chim. Acta, 1994, 89, 181.
-
(1994)
Theor. Chim. Acta
, vol.89
, pp. 181
-
-
Coriani, S.1
Lazzeretti, P.2
Malagoli, M.3
Zanasi, R.4
-
81
-
-
0000100601
-
Ring currents in aromatic hydrocarbons
-
Steiner, E.; Fowler, P.W. Ring currents in aromatic hydrocarbons. Int. J. Quant. Chem. 1996, 60, 609.
-
(1996)
Int. J. Quant. Chem
, vol.60
, pp. 609
-
-
Steiner, E.1
Fowler, P.W.2
-
82
-
-
34250666204
-
Aromaticity, pi-electron delocalization, and ring currents
-
Fowler, P.W.; Lillington, M.; Olson, L.P. Aromaticity, pi-electron delocalization, and ring currents. Pure Appl. Chem. 2007, 79, 969.
-
(2007)
Pure Appl. Chem
, vol.79
, pp. 969
-
-
Fowler, P.W.1
Lillington, M.2
Olson, L.P.3
-
83
-
-
0942268771
-
On the orbital analysis of magnetic properties
-
Steiner, E.; Fowler, P.W. On the orbital analysis of magnetic properties. Phys. Chem. Chem. Phys. 2004, 6, 261.
-
(2004)
Phys. Chem. Chem. Phys
, vol.6
, pp. 261
-
-
Steiner, E.1
Fowler, P.W.2
-
84
-
-
15744375697
-
-
Gaussian, Inc., Wallingford, CT
-
Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Montgomery Jr., J.A.; Vreven, T.; Kudin, K.N.; Burant, J.C.; Millam, J.M.; Iyengar, S.S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G.A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J.E.; Hratchian, H.P.; Cross, J.B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.E.; Yazyev, O.; Austin, A.J.; Cammi, R.; Pomelli, C.; Ochterski, J.W.; Ayala, P.Y.; Morokuma, K.; Voth, G.A.; Salvador, P.; Dannenberg, J.J.; Zakrzewski, V.G.; Dapprich, S.; Daniels, A.D.; Strain, M.C.; Farkas, O.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Ortiz, J.V.; Cui, Q.; Baboul, A.G.; Clifford, S.; Cioslowski, J.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Gonzalez, C.; Pople, J.A. Gaussian 03, Revision B.05, Gaussian, Inc., Wallingford, CT, 2004.
-
(2004)
Gaussian 03, Revision B.05
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
85
-
-
85137891372
-
-
Unpublished results
-
Bultinck, P.; Fias, S.; Ponec, R.; Mandado, M., 2009, Unpublished results.
-
(2009)
-
-
Bultinck, P.1
Fias, S.2
Ponec, R.3
Mandado, M.4
-
86
-
-
0042879754
-
Analysis of aromatic delocalization: Individual molecular orbital contributions to nucleus- independent chemical shifts
-
Heine, T.; Schleyer, P.V.R.; Corminboeuf, C.; Seifert, G.; Reviakine, R.; Weber, J. Analysis of aromatic delocalization: Individual molecular orbital contributions to nucleus- independent chemical shifts. J. Phys. Chem. A, 2003, 107, 6470.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6470
-
-
Heine, T.1
Schleyer, P.V.R.2
Corminboeuf, C.3
Seifert, G.4
Reviakine, R.5
Weber, J.6
-
87
-
-
40749094858
-
Self-consistent perturbation-theory of diamagnetism. 1. Gauge-invariant LCAO method for NMR chemical-shifts
-
Ditchfield, R. Self-consistent perturbation-theory of diamagnetism. 1. Gauge-invariant LCAO method for NMR chemical-shifts. Mol. Phys. 1974, 27, 789.
-
(1974)
Mol. Phys
, vol.27
, pp. 789
-
-
Ditchfield, R.1
-
88
-
-
77953286214
-
Contributions from orbital-orbital interactions to nucleus-independent chemical shifts and their relation with aromaticity or antiaromaticity of conjugated molecules
-
Pérez-Juste, I.; Mandado, M.; Carballeira, L. Contributions from orbital-orbital interactions to nucleus-independent chemical shifts and their relation with aromaticity or antiaromaticity of conjugated molecules. J. Chem. Phys. Lett. 2009, DOI 10.1016/j. cplett.2010.03.77.
-
(2009)
J. Chem. Phys. Lett
-
-
Pérez-Juste, I.1
Mandado, M.2
Carballeira, L.3
|