-
1
-
-
0003495717
-
Atoms in Molecules
-
A Quantum Theory, Clarendon Press, Oxford
-
R. F. W. Bader, Atoms in Molecules. A Quantum Theory, Clarendon Press, Oxford, 1995.
-
(1995)
-
-
Bader, R.F.W.1
-
2
-
-
0003895523
-
Methods of Molecular Quantum Mechanics
-
Academic, London
-
R. McWeeny, Methods of Molecular Quantum Mechanics, Academic, London, 1992.
-
(1992)
-
-
McWeeny, R.1
-
3
-
-
0003560924
-
Energy Density Functional Theory of Many-Electron Systems
-
Kluwer Academic Publishers, Dordrecht
-
E. S. Kryachko, E. V. Ludenã, Energy Density Functional Theory of Many-Electron Systems, Kluwer Academic Publishers, Dordrecht, 1990.
-
(1990)
-
-
Kryachko, E.S.1
Ludenã, E.V.2
-
4
-
-
0011404930
-
J. Am. Chem. Soc.
-
R. F. W. Bader, A. Streitwieser, A. Neuhaus, K. E. Laidig, P. Speers, J. Am. Chem. Soc. 1996, 118, 4959-4965.
-
(1996)
, vol.118
, pp. 4959-4965
-
-
Bader, R.F.W.1
Streitwieser, A.2
Neuhaus, A.3
Laidig, K.E.4
Speers, P.5
-
5
-
-
0037325704
-
J. Comput. Chem.
-
Y.-G. Wang, N. H. Werstiuk, J. Comput. Chem. 2003, 24, 379-385.
-
(2003)
, vol.24
, pp. 379-385
-
-
Wang, Y.-G.1
Werstiuk, N.H.2
-
6
-
-
0000046848
-
J. Phys. Chem A
-
X. Fradera, M. A. Austen, R. F. W. Bader, J. Phys. Chem A 1999, 103, 304-314.
-
(1999)
, vol.103
, pp. 304-314
-
-
Fradera, X.1
Austen, M.A.2
Bader, R.F.W.3
-
7
-
-
18244424506
-
J. Phys. Chem. A
-
T. Kar, J. A. Ángyán, A. B. Sannigrahi, J. Phys. Chem. A 2000, 104, 9953-9963.
-
(2000)
, vol.104
, pp. 9953-9963
-
-
Kar, T.1
Ángyán, J.A.2
Sannigrahi, A.B.3
-
8
-
-
0033834357
-
Coord. Chem. Rev.
-
R. F. W. Bader, Coord. Chem. Rev. 2000, 197, 71-94.
-
(2000)
, vol.197
, pp. 71-94
-
-
Bader, R.F.W.1
-
9
-
-
77954214663
-
The Calculation of NMR and ESR Spectroscopy Parameters using Density Functional Theory
-
Eds: J. M. Seminario, P. Politzer. Theoretical and Computational Chemistry, Elsevier Science B. V
-
V. G. Malkin, O. L. Malkina, L. A. Eriksson, D. R. Salahub, "The Calculation of NMR and ESR Spectroscopy Parameters using Density Functional Theory", In: "Modern Density Functional Theory: A Tool for Chemistry". Eds: J. M. Seminario, P. Politzer. Theoretical and Computational Chemistry, vol. 2, Elsevier Science B. V., 1995.
-
(1995)
Modern Density Functional Theory: A Tool for Chemistry
, vol.2
-
-
Malkin, V.G.1
Malkina, O.L.2
Eriksson, L.A.3
Salahub, D.R.4
-
10
-
-
0003490248
-
High Resolution Nuclear Magnetic Resonance
-
McGraw-Hill, New York
-
J. A. Pople, W. G. Schneider, H. J. Bernstein, High Resolution Nuclear Magnetic Resonance, McGraw-Hill, New York, 1959.
-
(1959)
-
-
Pople, J.A.1
Schneider, W.G.2
Bernstein, H.J.3
-
11
-
-
0037104811
-
J. Phys. Chem. A
-
C. F. Matta, J. Hernández-Trujillo, R. F. W. Bader, J. Phys. Chem. A 2002, 106, 7359-7375.
-
(2002)
, vol.106
, pp. 7359-7375
-
-
Matta, C.F.1
Hernández-Trujillo, J.2
Bader, R.F.W.3
-
12
-
-
33745356391
-
J. Chem. Phys.
-
M. Karplus, J. Chem. Phys. 1959, 30, 11-15.
-
(1959)
, vol.30
, pp. 11-15
-
-
Karplus, M.1
-
13
-
-
18344393643
-
J. Chem. Inf. Model.
-
N. Castillo, C. F. Matta, R. J. Boyd, J. Chem. Inf. Model. 2005, 45, 354-359.
-
(2005)
, vol.45
, pp. 354-359
-
-
Castillo, N.1
Matta, C.F.2
Boyd, R.J.3
-
14
-
-
33947347962
-
J. Am. Chem. Soc.
-
J. D. Kemp, K. S. Pitzer, J. Am. Chem. Soc. 1937, 59, 276-279.
-
(1937)
, vol.59
, pp. 276-279
-
-
Kemp, J.D.1
Pitzer, K.S.2
-
15
-
-
0000711866
-
Acc. Chem. Res.
-
R. M. Pitzer, Acc. Chem. Res. 1983, 16, 207-210.
-
(1983)
, vol.16
, pp. 207-210
-
-
Pitzer, R.M.1
-
16
-
-
0000918305
-
J. Chem. Phys.
-
L. G. Smith, J. Chem. Phys. 1949, 17, 139-167.
-
(1949)
, vol.17
, pp. 139-167
-
-
Smith, L.G.1
-
17
-
-
0001668505
-
J. Chem. Phys.
-
S. Weiss, G. E. Leroi, J. Chem. Phys. 1968, 48, 962-967.
-
(1968)
, vol.48
, pp. 962-967
-
-
Weiss, S.1
Leroi, G.E.2
-
18
-
-
0001767684
-
J. Chem. Phys.
-
E. Hirota, S. Saito, Y. Endo, J. Chem. Phys. 1979, 71, 1183-1187.
-
(1979)
, vol.71
, pp. 1183-1187
-
-
Hirota, E.1
Saito, S.2
Endo, Y.3
-
19
-
-
0033371601
-
Acc. Chem. Res.
-
L. Goodman, V. Pophristic, F. Weinhold, Acc. Chem. Res. 1999, 32, 983-993.
-
(1999)
, vol.32
, pp. 983-993
-
-
Goodman, L.1
Pophristic, V.2
Weinhold, F.3
-
20
-
-
33748885435
-
J. Phys. Chem.
-
M. A. Murcko, H. Castejon, K. B. Wiberg, J. Phys. Chem. 1996, 100, 16162-16168.
-
(1996)
, vol.100
, pp. 16162-16168
-
-
Murcko, M.A.1
Castejon, H.2
Wiberg, K.B.3
-
21
-
-
0002960487
-
J. Chem. Phys.
-
L. Goodman, H. B. Gu, J. Chem. Phys. 1998, 109, 72-78.
-
(1998)
, vol.109
, pp. 72-78
-
-
Goodman, L.1
Gu, H.B.2
-
22
-
-
0001220485
-
J. Chem. Phys.
-
L. Goodman, H. B. Gu, V. Pophristic, J. Chem. Phys. 1999, 110, 4268-4275.
-
(1999)
, vol.110
, pp. 4268-4275
-
-
Goodman, L.1
Gu, H.B.2
Pophristic, V.3
-
23
-
-
0141522603
-
Angew. Chem. Int. Ed.
-
F. Weinhold, Angew. Chem. Int. Ed. 2003, 42, 4188-4194.
-
(2003)
, vol.42
, pp. 4188-4194
-
-
Weinhold, F.1
-
24
-
-
0141745664
-
Angew. Chem. Int. Ed.
-
F. M. Bickelhaupt, E. J. Baerends, Angew. Chem. Int. Ed. 2003, 42, 4183-4188.
-
(2003)
, vol.42
, pp. 4183-4188
-
-
Bickelhaupt, F.M.1
Baerends, E.J.2
-
25
-
-
0001510404
-
J. Am. Chem. Soc.
-
R. F. W. Bader, J. R. Cheesman, K. E. Laidig, K. B. Wiberg, C. Breneman, J. Am. Chem. Soc. 1990, 112, 6530-6536.
-
(1990)
, vol.112
, pp. 6530-6536
-
-
Bader, R.F.W.1
Cheesman, J.R.2
Laidig, K.E.3
Wiberg, K.B.4
Breneman, C.5
-
27
-
-
33645278073
-
Chem. Eur. J.
-
R. F. W. Bader, Chem. Eur. J. 2006, 12, 2896-2905.
-
(2006)
, vol.12
, pp. 2896-2905
-
-
Bader, R.F.W.1
-
28
-
-
84985611078
-
Angew. Chem. Int. Ed.
-
D. Cremer, E. Kraka, Angew. Chem. Int. Ed. 1984, 23, 627-628.
-
(1984)
, vol.23
, pp. 627-628
-
-
Cremer, D.1
Kraka, E.2
-
29
-
-
1542752101
-
J. Phys. Chem.
-
K. B. Wiberg, M. A. Murcko, J. Phys. Chem. 1987, 91, 3616-3620.
-
(1987)
, vol.91
, pp. 3616-3620
-
-
Wiberg, K.B.1
Murcko, M.A.2
-
30
-
-
0030959612
-
J. Am. Chem. Soc.
-
N. C. Craig, A. Chen, K. H. Suh, S. Klee, G. C. Mellau, B. P. Winnewisser, M. Winnewisser, J. Am. Chem. Soc. 1997, 119, 4789-4790.
-
(1997)
, vol.119
, pp. 4789-4790
-
-
Craig, N.C.1
Chen, A.2
Suh, K.H.3
Klee, S.4
Mellau, G.C.5
Winnewisser, B.P.6
Winnewisser, M.7
-
31
-
-
0010299174
-
J. Phys. Chem.
-
W. A. Herrebout, B. J. van der Veken, A. Wang, J. R. Durig, J. Phys. Chem. 1995, 99, 578-585.
-
(1995)
, vol.99
, pp. 578-585
-
-
Herrebout, W.A.1
Van Der Veken, B.J.2
Wang, A.3
Durig, J.R.4
-
32
-
-
0000653568
-
Spectrochim. Acta
-
P. Felder, H. H. Gunthard, Spectrochim. Acta 1980, 36A, 223-224.
-
(1980)
, vol.36 A
, pp. 223-224
-
-
Felder, P.1
Gunthard, H.H.2
-
33
-
-
0003942864
-
Stereochemistry of Organic Compounds
-
Wiley
-
E. L. Eliel, S. H. Wilen, Stereochemistry of Organic Compounds, Wiley: 1994, 597-664.
-
(1994)
, pp. 597-664
-
-
Eliel, E.L.1
Wilen, S.H.2
-
34
-
-
33845279253
-
J. Phys. Chem.
-
D. A. Dixon, B. E. Smart, J. Phys. Chem. 1988, 92, 2729-2733.
-
(1988)
, vol.92
, pp. 2729-2733
-
-
Dixon, D.A.1
Smart, B.E.2
-
35
-
-
0000240348
-
J. Phys Chem.
-
K. B. Wiberg, M. A. Murcko, K. E. Laidig, P. J. McDougall, J. Phys Chem. 1990, 94, 6956-6959.
-
(1990)
, vol.94
, pp. 6956-6959
-
-
Wiberg, K.B.1
Murcko, M.A.2
Laidig, K.E.3
McDougall, P.J.4
-
36
-
-
0031592403
-
Chem. Phys. Lett.
-
O. Engkvist, G. Karlström, P.-O. Widmark, Chem. Phys. Lett. 1997, 265, 19-23.
-
(1997)
, vol.265
, pp. 19-23
-
-
Engkvist, O.1
Karlström, G.2
Widmark, P.-O.3
-
37
-
-
0000264260
-
Acc. Chem. Res.
-
K. B. Wiberg, Acc. Chem. Res. 1996, 29, 229-234.
-
(1996)
, vol.29
, pp. 229-234
-
-
Wiberg, K.B.1
-
38
-
-
0004293179
-
Stereoelectronic Effects
-
Oxford Science Publications
-
A. J. Kirby, Stereoelectronic Effects, Oxford Science Publications, 1996.
-
(1996)
-
-
Kirby, A.J.1
-
39
-
-
0005355447
-
J. Phys. Chem. A
-
R. F. W. Bader, J. Phys. Chem. A 1998, 102, 7314-7323.
-
(1998)
, vol.102
, pp. 7314-7323
-
-
Bader, R.F.W.1
-
40
-
-
0033980703
-
J. Am. Chem. Soc.
-
G. Cuevas, J. Am. Chem. Soc. 2000, 122, 692-698.
-
(2000)
, vol.122
, pp. 692-698
-
-
Cuevas, G.1
-
41
-
-
0001159091
-
J. Org. Chem.
-
E. Juaristi, L. Valle, C. Mora-Uzeta, B. A. Valenzuela, P. Joseph-Nathan, M. F. Fredrich, J. Org. Chem. 1982, 47, 5038.
-
(1982)
, vol.47
, pp. 5038
-
-
Juaristi, E.1
Valle, L.2
Mora-Uzeta, C.3
Valenzuela, B.A.4
Joseph-Nathan, P.5
Fredrich, M.F.6
-
42
-
-
0026597651
-
Tetrahedron Lett.
-
E. Juaristi, G. Cuevas, Tetrahedron Lett. 1992, 33, 2271-2274.
-
(1992)
, vol.33
, pp. 2271-2274
-
-
Juaristi, E.1
Cuevas, G.2
-
43
-
-
0000307044
-
J. Am. Chem. Soc.
-
E. Juaristi, G. Cuevas, J. Am. Chem. Soc. 1993, 115, 1313-1316.
-
(1993)
, vol.115
, pp. 1313-1316
-
-
Juaristi, E.1
Cuevas, G.2
-
44
-
-
0035804966
-
J. Org. Chem.
-
F. Cortés, J. Tenorio, O. Collera, G. Cuevas, J. Org. Chem. 2001, 66, 2918-2924.
-
(2001)
, vol.66
, pp. 2918-2924
-
-
Cortés, F.1
Tenorio, J.2
Collera, O.3
Cuevas, G.4
-
45
-
-
2042537501
-
J. Am. Chem. Soc.
-
P. v. R. Schleyer, E. D. Jemmis, G. W. Spitznagel, J. Am. Chem. Soc. 1985, 107, 6393-6394.
-
(1985)
, vol.107
, pp. 6393-6394
-
-
Schleyer, P.V.R.1
Jemmis, E.D.2
Spitznagel, G.W.3
-
46
-
-
0026736199
-
Recent Studies of the Anomeric Effect
-
E. Juaristi, G. Cuevas, "Recent Studies of the Anomeric Effect", Tetrahedron Report No. 315, Tetrahedron 1992, 48, 5019-5087.
-
(1992)
Tetrahedron Report No. 315, Tetrahedron
, vol.48
, pp. 5019-5087
-
-
Juaristi, E.1
Cuevas, G.2
-
47
-
-
0004200453
-
The Anomeric Effect
-
CRC Press. Boca Ratón Fl
-
E. Juaristi, G. Cuevas, The Anomeric Effect, CRC Press. Boca Ratón Fl. 1994.
-
(1994)
-
-
Juaristi, E.1
Cuevas, G.2
-
48
-
-
0000297652
-
J. Am. Chem. Soc.
-
E. Juaristi, L. Valle, B. A. Valenzuela, M. A. S. C. P. Aguilar, J. Am. Chem. Soc. 1986, 108, 2000-2005.
-
(1986)
, vol.108
, pp. 2000-2005
-
-
Juaristi, E.1
Valle, L.2
Valenzuela, B.A.3
Aguilar, M.A.S.C.P.4
-
50
-
-
39349098555
-
J. Mol. Struct. (Theochem)
-
C. Yang, E. Goldstein, S. Breffle, S. Jin, J. Mol. Struct. (Theochem), 1992, 259, 345-368.
-
(1992)
, vol.259
, pp. 345-368
-
-
Yang, C.1
Goldstein, E.2
Breffle, S.3
Jin, S.4
-
51
-
-
33845278713
-
Inorg. Chem.
-
A. E. Reed, P. v. R. Schleyer, Inorg. Chem. 1988, 27, 3969-3987.
-
(1988)
, vol.27
, pp. 3969-3987
-
-
Reed, A.E.1
Schleyer, P.V.R.2
-
52
-
-
84918191166
-
Pure Appl. Chem.
-
M. Mikolajczy, Pure Appl. Chem. 1987, 59, 983.
-
(1987)
, vol.59
, pp. 983
-
-
Mikolajczy, M.1
-
53
-
-
0030780954
-
J. Mol. Struct.
-
P. P. Graczyk, M. Mikolajczyk, M. Pals, A. Kolbe, J. Mol. Struct. 1997, 416, 179-185.
-
(1997)
, vol.416
, pp. 179-185
-
-
Graczyk, P.P.1
Mikolajczyk, M.2
Pals, M.3
Kolbe, A.4
-
54
-
-
17144449581
-
J. Phys. Chem. A
-
F. Cortés-Guzmán, J. Hernández-Trujillo, G. Cuevas, J. Phys. Chem. A 2003, 107, 9253-9256.
-
(2003)
, vol.107
, pp. 9253-9256
-
-
Cortés-Guzmán, F.1
Hernández-Trujillo, J.2
Cuevas, G.3
-
55
-
-
0035804946
-
J. Org. Chem.
-
G. Madrid, A. Rochín, E. Juaristi, G. Cuevas, J. Org. Chem. 2001, 66, 2925-2931.
-
(2001)
, vol.66
, pp. 2925-2931
-
-
Madrid, G.1
Rochín, A.2
Juaristi, E.3
Cuevas, G.4
-
56
-
-
0032804830
-
Chem. Eur. J.
-
C. Fonseca Celia, F. M. Bickelhaupt, J.-G. Snijders, E. J. Baerends, Chem. Eur. J. 1999, 5, 3581-3594.
-
(1999)
, vol.5
, pp. 3581-3594
-
-
Fonseca Celia, C.1
Bickelhaupt, F.M.2
Snijders, J.-G.3
Baerends, E.J.4
-
57
-
-
0038476327
-
Chem. Eur. J.
-
C. F. Matta, J. Hernández-Trujillo, R. F. W. Bader, Chem. Eur. J. 2003, 9, 1940-1951.
-
(2003)
, vol.9
, pp. 1940-1951
-
-
Matta, C.F.1
Hernández-Trujillo, J.2
Bader, R.F.W.3
-
58
-
-
17644403976
-
J. Phys. Chem.
-
R. F. W. Bader, C. Chang, J. Phys. Chem. 1989, 93, 5095-5107.
-
(1989)
, vol.93
, pp. 5095-5107
-
-
Bader, R.F.W.1
Chang, C.2
-
59
-
-
0000540373
-
J. Org. Chem.
-
K. B. Wiberg, J. Org. Chem. 1997, 62, 5720-5727.
-
(1997)
, vol.62
, pp. 5720-5727
-
-
Wiberg, K.B.1
-
60
-
-
0031224490
-
Can. J. Chem.
-
S. T. Howard, T. M. Krygowski, Can. J. Chem. 1997, 75, 1174-1181.
-
(1997)
, vol.75
, pp. 1174-1181
-
-
Howard, S.T.1
Krygowski, T.M.2
-
63
-
-
0030959258
-
J. Am. Chem. Soc.
-
K. K. Thoen, H. I. Kenttämaa, J. Am. Chem. Soc. 1997, 119, 3832-3833.
-
(1997)
, vol.119
, pp. 3832-3833
-
-
Thoen, K.K.1
Kenttämaa, H.I.2
-
64
-
-
0034644418
-
J. Am. Chem. Soc.
-
E. D. Nelson, A. Artau, J. M. Price, H. I. Kenttämaa, J. Am. Chem. Soc. 2000, 122, 8781-8782.
-
(2000)
, vol.122
, pp. 8781-8782
-
-
Nelson, E.D.1
Artau, A.2
Price, J.M.3
Kenttämaa, H.I.4
-
65
-
-
0141854340
-
Org. Lett.
-
K. R. Deaton, M. S. Gin, Org. Lett. 2003, 5, 2477-2480.
-
(2003)
, vol.5
, pp. 2477-2480
-
-
Deaton, K.R.1
Gin, M.S.2
-
66
-
-
0003659247
-
J. Am. Chem. Soc.
-
A. Nicolaides, W. T. Borden, J. Am. Chem. Soc. 1993, 115, 11951-11957.
-
(1993)
, vol.115
, pp. 11951-11957
-
-
Nicolaides, A.1
Borden, W.T.2
-
67
-
-
9744224621
-
J. Am. Chem. Soc.
-
P. G. Wenthold, R. R. Squires, J. Am. Chem. Soc. 1994, 116, 6401-6412.
-
(1994)
, vol.116
, pp. 6401-6412
-
-
Wenthold, P.G.1
Squires, R.R.2
-
68
-
-
0035980390
-
J. Am. Chem. Soc.
-
A. E. Clark, E. R. Davidson, J. Am. Chem. Soc. 2001, 123, 10691-10698.
-
(2001)
, vol.123
, pp. 10691-10698
-
-
Clark, A.E.1
Davidson, E.R.2
-
69
-
-
8144229326
-
Chem. Phys.
-
J. Hernández-Trujillo, I. García-Cruz, J. M. Martínez-Magadán, Chem. Phys. 2005, 308, 181-192.
-
(2005)
, vol.308
, pp. 181-192
-
-
Hernández-Trujillo, J.1
García-Cruz, I.2
Martínez-Magadán, J.M.3
-
70
-
-
24344458604
-
Chem. Phys.
-
H. M. T. Nguyen, T. Höltz, G. Gopakumar, T. Veszprémi, J. Peeters, M. T. Nguyen, Chem. Phys. 2005, 316, 125-140.
-
(2005)
, vol.316
, pp. 125-140
-
-
Nguyen, H.M.T.1
Höltz, T.2
Gopakumar, G.3
Veszprémi, T.4
Peeters, J.5
Nguyen, M.T.6
-
72
-
-
84889968357
-
The Aromatic Sextex
-
John Wiley and Sons Ltd., London
-
E. Clar, The Aromatic Sextex, John Wiley and Sons Ltd., London, 1972.
-
(1972)
-
-
Clar, E.1
-
73
-
-
0004142484
-
Aromaticity and Antiaromaticity: Electronic and Structural Aspects
-
Wiley, New York
-
V. I. Minkin, M. N. Glukhovtsev, B. Y. Simkin, Aromaticity and Antiaromaticity: Electronic and Structural Aspects, Wiley, New York, 1994.
-
(1994)
-
-
Minkin, V.I.1
Glukhovtsev, M.N.2
Simkin, B.Y.3
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