-
1
-
-
19944391655
-
The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding
-
Lipkowitz, K. B.; Boyd, D. B., Eds.
-
Chesnut, D. B. The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding, in Lipkowitz, K. B.; Boyd, D. B., Eds.; Rev. Comput. Chem. 1996, 8, 245-297.
-
(1996)
Rev. Comput. Chem.
, vol.8
, pp. 245-297
-
-
Chesnut, D.B.1
-
3
-
-
0009671631
-
The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding
-
Webb, G. A., Ed.; Academic Press: London
-
Chesnut, D. B. The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding. In Annual Reports on NMR Spectroscopy, Webb, G. A., Ed.; Academic Press: London, 1994; Vol. 29, pp 71-122.
-
(1994)
Annual Reports on NMR Spectroscopy
, vol.29
, pp. 71-122
-
-
Chesnut, D.B.1
-
4
-
-
0000572756
-
The IGLO-Method: Ab-Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities
-
Diehl, P.; Fluck, E.; Günther, H.; Kosfield, R.; Seelig, J. Eds.; Springer-Verlag: Berlin
-
Kutzelnigg, W.; Fleischer, U.; Schindler, M. The IGLO-Method: Ab-Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities. In NMR, Basic Principles and Progress; Diehl, P.; Fluck, E.; Günther, H.; Kosfield, R.; Seelig, J. Eds.; Springer-Verlag: Berlin, 1990; Vol. 23, pp 165-262.
-
(1990)
NMR, Basic Principles and Progress
, vol.23
, pp. 165-262
-
-
Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
-
5
-
-
85034142372
-
-
Webb, G. A., Ed. (Specialist Periodical Reports); The Royal Society of Chemistry: London
-
Jameson, C. J. In Nuclear Magnetic Resonance; Webb, G. A., Ed. (Specialist Periodical Reports); The Royal Society of Chemistry: London, 1995; Vol. 24.
-
(1995)
Nuclear Magnetic Resonance
, vol.24
-
-
Jameson, C.J.1
-
6
-
-
0000584523
-
-
Helgakar, T.; Jaszunski, M.; Ruud, K. Chem. Rev. 1999, 99, 293-352.
-
(1999)
Chem. Rev.
, vol.99
, pp. 293-352
-
-
Helgakar, T.1
Jaszunski, M.2
Ruud, K.3
-
7
-
-
0031593028
-
-
Three of the many examples in the recent literature: (a) Olah, G. A.; Shamma, T.; Burrichter, A.; Rasul, G.; Prakash, G. K. S. J. Am. Chem. Soc. 1997, 119, 12923-12928. (b) Wiberg, K. B.; McMurdie, N. J. Am. Chem. Soc. 1994, 116, 11990-11998. Haw, J. F.; Nicholas, J. B.; Xu, T.; Beck, L. W.; Ferguson, D. B. Acc. Chem. Res. 1996, 29, 259-267.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12923-12928
-
-
Olah, G.A.1
Shamma, T.2
Burrichter, A.3
Rasul, G.4
Prakash, G.K.S.5
-
8
-
-
0000960120
-
-
Three of the many examples in the recent literature: (a) Olah, G. A.; Shamma, T.; Burrichter, A.; Rasul, G.; Prakash, G. K. S. J. Am. Chem. Soc. 1997, 119, 12923-12928. (b) Wiberg, K. B.; McMurdie, N. J. Am. Chem. Soc. 1994, 116, 11990-11998. Haw, J. F.; Nicholas, J. B.; Xu, T.; Beck, L. W.; Ferguson, D. B. Acc. Chem. Res. 1996, 29, 259-267.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 11990-11998
-
-
Wiberg, K.B.1
McMurdie, N.2
-
9
-
-
7744222204
-
-
Three of the many examples in the recent literature: (a) Olah, G. A.; Shamma, T.; Burrichter, A.; Rasul, G.; Prakash, G. K. S. J. Am. Chem. Soc. 1997, 119, 12923-12928. (b) Wiberg, K. B.; McMurdie, N. J. Am. Chem. Soc. 1994, 116, 11990-11998. Haw, J. F.; Nicholas, J. B.; Xu, T.; Beck, L. W.; Ferguson, D. B. Acc. Chem. Res. 1996, 29, 259-267.
-
(1996)
Acc. Chem. Res.
, vol.29
, pp. 259-267
-
-
Haw, J.F.1
Nicholas, J.B.2
Xu, T.3
Beck, L.W.4
Ferguson, D.B.5
-
10
-
-
0027308278
-
-
de Dios, A. C.; Pearson, J. G.; Oldfield, E. Science 1993, 260, 1491-1496.
-
(1993)
Science
, vol.260
, pp. 1491-1496
-
-
De Dios, A.C.1
Pearson, J.G.2
Oldfield, E.3
-
12
-
-
0039331484
-
-
Sauer, S. P. A.; Spirko, V.; Paidarova, I.; Kraemer, W. P. Chem. Phys. 1997, 214, 91-101.
-
(1997)
Chem. Phys.
, vol.214
, pp. 91-101
-
-
Sauer, S.P.A.1
Spirko, V.2
Paidarova, I.3
Kraemer, W.P.4
-
13
-
-
0000378695
-
-
Nymand, T. M.; Astrand, P. O.; Mikkelsen, K. V. J. Phys. Chem. B 1997, 101, 4105-4110.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 4105-4110
-
-
Nymand, T.M.1
Astrand, P.O.2
Mikkelsen, K.V.3
-
14
-
-
0030121844
-
-
Rauhut, G.; Puyear, S.; Wolinski, K.; Pulay, P. J. Phys. Chem. 1996, 100, 6310-6316.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6310-6316
-
-
Rauhut, G.1
Puyear, S.2
Wolinski, K.3
Pulay, P.4
-
15
-
-
1242268874
-
-
Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497-5509.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497-5509
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
16
-
-
85034134958
-
-
For instance, the G-2 procedure: see ref 31
-
For instance, the G-2 procedure: see ref 31.
-
-
-
-
18
-
-
0345491105
-
-
(a) Lee, C; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
19
-
-
0038596731
-
-
(b) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200-206.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200-206
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
21
-
-
0003454331
-
-
Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: New York
-
(a) Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: New York, 1998.
-
(1998)
Electronic Density Functional Theory: Recent Progress and New Directions
-
-
Burke, K.1
Perdew, J.P.2
Wang, Y.3
-
22
-
-
0002851019
-
-
Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin
-
(b) Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
-
(1991)
Electronic Structure of Solids '91
, pp. 11
-
-
Perdew, J.P.1
-
23
-
-
23244460838
-
-
(c) Perdew, J. D.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671-6687
-
-
Perdew, J.D.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
24
-
-
0001622167
-
-
erratum
-
(d) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolohais, C. Phys. Rev. B 1993, 48, 4978 (erratum).
-
(1993)
Phys. Rev. B
, vol.48
, pp. 4978
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolohais, C.7
-
25
-
-
2842565972
-
-
(e) Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533-16539.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16533-16539
-
-
Perdew, J.P.1
Burke, K.2
Wang, Y.3
-
28
-
-
11744305193
-
-
Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251-8260
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
30
-
-
33750181960
-
-
McWeeny, R. Phys. Rev. 1962, 126, 1028-1034.
-
(1962)
Phys. Rev.
, vol.126
, pp. 1028-1034
-
-
McWeeny, R.1
-
36
-
-
85034123217
-
-
Sadtler Research Laboratories, Division of Bio-Rad Laboratories, Researchers, Editors, and Publishers: 3316 Spring Garden St., Philadelphia, PA 19104; 1966-present
-
Sadtler Research Laboratories, Division of Bio-Rad Laboratories, Researchers, Editors, and Publishers: 3316 Spring Garden St., Philadelphia, PA 19104; 1966-present.
-
-
-
-
39
-
-
36549094943
-
-
(a) Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622-5629.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622-5629
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
40
-
-
0000664876
-
-
(b) Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537-2545.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 2537-2545
-
-
Curtiss, L.A.1
Jones, C.2
Trucks, G.W.3
Raghavachari, K.4
Pople, J.A.5
-
41
-
-
0041401966
-
-
(c) Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221-7230
-
-
Curtiss, L.A.1
Raghavachari, K.2
Pople, J.A.3
-
42
-
-
0012154673
-
-
(d) J. Chem. Phys. 1998, 109, 7764-7776.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 7764-7776
-
-
-
44
-
-
0027966793
-
-
(b) Gu, Z.; Zambrano, R.; McDermott, A. J. Am. Chem. Soc. 1994, 116, 6368-6372.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 6368-6372
-
-
Gu, Z.1
Zambrano, R.2
McDermott, A.3
-
45
-
-
84994963925
-
-
(c) Radeglia, R.; Engelhardt, G.; Lippmaa, E.; Pehk, T.; Nolte, K.-D.; Dähne, S. Org. Magn. Reson. 1972, 4, 571-576.
-
(1972)
Org. Magn. Reson.
, vol.4
, pp. 571-576
-
-
Radeglia, R.1
Engelhardt, G.2
Lippmaa, E.3
Pehk, T.4
Nolte, K.-D.5
Dähne, S.6
-
48
-
-
0010922186
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94 (Revision C.2); Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94 (Revision C.2)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Gonzalez, C.27
Martin, R.L.28
Fox, D.J.29
Binkley, J.S.30
Defrees, D.J.31
Baker, J.32
Stewart, J.P.33
Head-Gordon, M.34
Gonzalez, C.35
Pople, J.A.36
more..
-
49
-
-
84881454506
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Revision A.6); Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98 (Revision A.6)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery J.A., Jr.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
|