-
1
-
-
0004099399
-
-
Plenum Press: New York
-
Mason, J., Ed. Multinuclear NMR; Plenum Press: New York, 1987.
-
(1987)
Multinuclear NMR
-
-
Mason, J.1
-
2
-
-
85033164146
-
-
NATO ASI Series C, Mathmetical and Physical Sciences, 386; Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J. A., Ed. Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993.
-
NATO ASI Series C, Mathmetical and Physical Sciences
, pp. 386
-
-
-
3
-
-
0003490993
-
-
Kluwer Academic Publishers: Dordrecht, The Netherlands
-
NATO ASI Series C, Mathmetical and Physical Sciences, 386; Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J. A., Ed. Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993.
-
(1993)
Nuclear Magnetic Shieldings and Molecular Structure
-
-
Tossell, J.A.1
-
12
-
-
85005543135
-
-
Cremer, D.; Olsson, L.; Reichel, F.; Kraka, E. Isr. J. Chem. 1993, 33, 369.
-
(1993)
Isr. J. Chem.
, vol.33
, pp. 369
-
-
Cremer, D.1
Olsson, L.2
Reichel, F.3
Kraka, E.4
-
13
-
-
85033180762
-
-
Ph.D. Thesis, University of New Brunswick, Fredericton, New Brunswick, Canada
-
Lushington, G. H. Ph.D. Thesis, University of New Brunswick, Fredericton, New Brunswick, Canada, 1996.
-
(1996)
-
-
Lushington, G.H.1
-
16
-
-
0001847320
-
-
Ishii, M.; Morihashi, K.; Kikuchi, O. J. Mol. Struct. 1991, 325, 39.
-
(1991)
J. Mol. Struct.
, vol.325
, pp. 39
-
-
Ishii, M.1
Morihashi, K.2
Kikuchi, O.3
-
18
-
-
0000396825
-
-
Moores, W. H.; McWeeny, R. Proc. R. Soc. London, Ser. A 1973, 332, 365.
-
(1973)
Proc. R. Soc. London, Ser. A
, vol.332
, pp. 365
-
-
Moores, W.H.1
McWeeny, R.2
-
19
-
-
84987142717
-
-
Larsson, S.; Hehenberger, M.; Correa de Mello, P. Int. J. Quantum Chem. 1980, 18, 1271.
-
(1980)
Int. J. Quantum Chem.
, vol.18
, pp. 1271
-
-
Larsson, S.1
Hehenberger, M.2
Correa De Mello, P.3
-
20
-
-
84981562858
-
-
Lushington, G. H.; Bündgen, P.; Grein, F. Int. J. Quantum Chem. 1995, 55, 377.
-
(1995)
Int. J. Quantum Chem.
, vol.55
, pp. 377
-
-
Lushington, G.H.1
Bündgen, P.2
Grein, F.3
-
22
-
-
0000855991
-
-
Lushington, G. H.; Bruna, P. J.; Grein, F. Z. Phys. D 1996, 36, 301.
-
(1996)
Z. Phys. D
, vol.36
, pp. 301
-
-
Lushington, G.H.1
Bruna, P.J.2
Grein, F.3
-
26
-
-
0002037442
-
-
Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 80.
-
(1993)
Chem. Phys. Lett.
, vol.204
, pp. 80
-
-
Malkin, V.G.1
Malkina, O.L.2
Salahub, D.R.3
-
27
-
-
0002090650
-
-
Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87.
-
(1993)
Chem. Phys. Lett.
, vol.204
, pp. 87
-
-
Malkin, V.G.1
Malkina, O.L.2
Salahub, D.R.3
-
28
-
-
0000814728
-
-
Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5898
-
-
Malkin, V.G.1
Malkina, O.L.2
Casida, M.E.3
Salahub, D.R.4
-
32
-
-
85033174090
-
-
Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada
-
Schreckenbach, G. Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada, 1996.
-
(1996)
-
-
Schreckenbach, G.1
-
33
-
-
0009905471
-
-
Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC
-
Schreckenbach, G.; Dickson, R. M.; Ruiz-Morales, Y.; Ziegler, T. In Chemical Applications of Density Functional Theory; ACS Symposium Series 629; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996; p 328.
-
(1996)
ACS Symposium Series 629
, pp. 328
-
-
Schreckenbach, G.1
Dickson, R.M.2
Ruiz-Morales, Y.3
Ziegler, T.4
-
35
-
-
1242268874
-
-
Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
39
-
-
5244286375
-
-
Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1996, 100, 3359.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 3359
-
-
Ruiz-Morales, Y.1
Schreckenbach, G.2
Ziegler, T.3
-
40
-
-
0000958848
-
-
Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. Organometallics 1996, 15, 3920.
-
(1996)
Organometallics
, vol.15
, pp. 3920
-
-
Ruiz-Morales, Y.1
Schreckenbach, G.2
Ziegler, T.3
-
44
-
-
0000832124
-
-
Dalgarno, A.; Steward, A. L. Proc. R. Soc. London, Ser. A 1956, 238, 269.
-
(1956)
Proc. R. Soc. London, Ser. A
, vol.238
, pp. 269
-
-
Dalgarno, A.1
Steward, A.L.2
-
45
-
-
3342994044
-
-
Dalgarno, A.; Steward, A. L. Proc. R. Soc. London, Ser. A 1957, 240, 274.
-
(1957)
Proc. R. Soc. London, Ser. A
, vol.240
, pp. 274
-
-
Dalgarno, A.1
Steward, A.L.2
-
46
-
-
0000790985
-
-
Dalgarno, A.; Steward, A. L. Proc. R. Soc. London, Ser. A 1958, 247, 245.
-
(1958)
Proc. R. Soc. London, Ser. A
, vol.247
, pp. 245
-
-
Dalgarno, A.1
Steward, A.L.2
-
48
-
-
77954214663
-
-
Politzer, P., Seminario, J. M., Eds.; Elsevier: Amsterdam, The Netherlands
-
Malkin, V. G.; Malkina, O. L.; Erikson, L. A.; Salahub, D. R. In Modern Density Functional Theory: A Tool for Chemistry; Politzer, P., Seminario, J. M., Eds.; Elsevier: Amsterdam, The Netherlands, 1995; Vol. 2, p 273.
-
(1995)
Modern Density Functional Theory: A Tool for Chemistry
, vol.2
, pp. 273
-
-
Malkin, V.G.1
Malkina, O.L.2
Erikson, L.A.3
Salahub, D.R.4
-
51
-
-
85033159013
-
-
note
-
Equation 12 is in the given form only correct in atomic units where 1/c = α. More precisely, one would have to put 1/c as the prefactor of the vector potential in eq 12 and in all equations that are based on this substitution.
-
-
-
-
57
-
-
0003273605
-
Chemical Applications of Density Functional Theory
-
American Chemical Society: Washington, DC
-
Chemical Applications of Density Functional Theory; ACS Symposium Series 629; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996.
-
(1996)
ACS Symposium Series 629
-
-
Laird, B.B.1
Ross, R.B.2
Ziegler, T.3
-
59
-
-
85033172697
-
-
Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada
-
Bérces, A. Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada, 1995.
-
(1995)
-
-
Bérces, A.1
-
60
-
-
3943080732
-
-
in print
-
Bérces, A.; Dickson, R. M.; Fan, L.; Jacobsen, H.; Swerhone, D.; Ziegler, T. Comput. Phys. Commun. 1997, in print.
-
(1997)
Comput. Phys. Commun.
-
-
Bérces, A.1
Dickson, R.M.2
Fan, L.3
Jacobsen, H.4
Swerhone, D.5
Ziegler, T.6
-
61
-
-
85033178398
-
-
Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada
-
Jacobsen, H. Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada, 1995.
-
(1995)
-
-
Jacobsen, H.1
-
65
-
-
85033181374
-
-
note
-
31
-
-
-
-
66
-
-
0038023343
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
68
-
-
85033177294
-
-
Ph.D. Thesis, Free University, Amsterdam, The Netherlands
-
Baerends, E. J. Ph.D. Thesis, Free University, Amsterdam, The Netherlands, 1973.
-
(1973)
-
-
Baerends, E.J.1
-
69
-
-
84987090061
-
-
Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, 12, 169.
-
(1978)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.12
, pp. 169
-
-
Baerends, E.J.1
Ros, P.2
-
70
-
-
1542612154
-
-
Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands
-
te Velde, G. Amsterdam Density Functional ADF, User Guide, Release 1.1.3; Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, 1994.
-
(1994)
Amsterdam Density Functional ADF, User Guide, Release 1.1.3
-
-
Te Velde, G.1
-
71
-
-
0004124784
-
-
te Riele, H. J. J., Dekker, T. J., van de Horst, H. A., Eds.; Elsevier: Amsterdam, The Netherlands
-
Ravenek, W. In Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Dekker, T. J., van de Horst, H. A., Eds.; Elsevier: Amsterdam, The Netherlands, 1987.
-
(1987)
Algorithms and Applications on Vector and Parallel Computers
-
-
Ravenek, W.1
-
72
-
-
0003990093
-
-
Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, Internal Report (in Dutch)
-
Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method; Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, 1984 {Internal Report (in Dutch)}.
-
(1984)
Fit Functions in the HFS Method
-
-
Krijn, J.1
Baerends, E.J.2
-
73
-
-
84990642429
-
-
Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87.
-
(1988)
Int. J. Quantum Chem.
, vol.33
, pp. 87
-
-
Boerrigter, P.M.1
Te Velde, G.2
Baerends, E.J.3
-
75
-
-
85033159686
-
-
Ph.D. Thesis, Free University, Amsterdam, The Netherlands
-
te Velde, G. Ph.D. Thesis, Free University, Amsterdam, The Netherlands, 1990.
-
(1990)
-
-
Te Velde, G.1
-
76
-
-
49049148107
-
-
Snijders, J. G.; Baerends, E. J.; Vernoijs, P. At. Data Nucl. Data Tables 1982, 26, 483.
-
(1982)
At. Data Nucl. Data Tables
, vol.26
, pp. 483
-
-
Snijders, J.G.1
Baerends, E.J.2
Vernoijs, P.3
-
77
-
-
0003659802
-
-
Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, Internal report (in Dutch)
-
Vernoijs, P.; Snijders, J. G.; Baerends, E. J. Slater Type Basis Functions for the Whole Periodic System; Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, 1981 [Internal report (in Dutch)].
-
(1981)
Slater Type Basis Functions for the Whole Periodic System
-
-
Vernoijs, P.1
Snijders, J.G.2
Baerends, E.J.3
-
78
-
-
0000216001
-
-
Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
84
-
-
0004164226
-
-
Kaiser, E. T., Kevan, L., Eds.; John Wiley & Sons: New York
-
Cunnigham, J. In Radical Ions; Kaiser, E. T., Kevan, L., Eds.; John Wiley & Sons: New York, 1968.
-
(1968)
Radical Ions
-
-
Cunnigham, J.1
-
85
-
-
84981675381
-
-
Maier, G.; Reisenaur, H. P.; Rohde, B.; Dehnicke, K. Chem. Ber. 1983, 116, 732.
-
(1983)
Chem. Ber.
, vol.116
, pp. 732
-
-
Maier, G.1
Reisenaur, H.P.2
Rohde, B.3
Dehnicke, K.4
-
88
-
-
85033166162
-
-
Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada
-
Versluis, L. Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada, 1989.
-
(1989)
-
-
Versluis, L.1
-
91
-
-
84981621033
-
-
Schreckenbach, G.; Li, J.; Ziegler, T. Int. J. Quantum Chem., Quantum Chem. Symp. 1995, 56, 477.
-
(1995)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.56
, pp. 477
-
-
Schreckenbach, G.1
Li, J.2
Ziegler, T.3
-
92
-
-
36749120374
-
-
Ziegler, T.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1981, 74, 1271.
-
(1981)
J. Chem. Phys.
, vol.74
, pp. 1271
-
-
Ziegler, T.1
Snijders, J.G.2
Baerends, E.J.3
-
93
-
-
0000769188
-
-
Li, J.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1994, 98, 4838.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4838
-
-
Li, J.1
Schreckenbach, G.2
Ziegler, T.3
-
94
-
-
0004557178
-
-
Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 486
-
-
Li, J.1
Schreckenbach, G.2
Ziegler, T.3
-
95
-
-
0000856114
-
-
Li, J.; Schreckenbach, G.; Ziegler, T. Inorg. Chem. 1995, 34, 3245.
-
(1995)
Inorg. Chem.
, vol.34
, pp. 3245
-
-
Li, J.1
Schreckenbach, G.2
Ziegler, T.3
-
96
-
-
85033178702
-
-
96-98
-
96-98
-
-
-
-
99
-
-
0000572756
-
-
Springer-Verlag: Berlin
-
Kutzelnigg, W.; Reischer, U.; Schindler, M. In NMR - Basic Principles and Progress; Springer-Verlag: Berlin, 1990; Vol. 23, p 165.
-
(1990)
NMR - Basic Principles and Progress
, vol.23
, pp. 165
-
-
Kutzelnigg, W.1
Reischer, U.2
Schindler, M.3
-
100
-
-
0002160991
-
-
Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands
-
Ellis, P. D.; Odom, J. D.; Lipton, A. S.; Chen, Q.; Gulick, J. M. In Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J. A., Ed.; NATO ASI Series C, Mathematical and Physical Sciences, 386; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993; p 539.
-
(1993)
NATO ASI Series C, Mathematical and Physical Sciences
, vol.386
, pp. 539
-
-
Ellis, P.D.1
Odom, J.D.2
Lipton, A.S.3
Chen, Q.4
Gulick, J.M.5
-
101
-
-
22744458954
-
-
Schreckenbach, G.; Ruiz-Morales, Y.; Ziegler, T. J. Chem. Phys. 1996, 104, 8605.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 8605
-
-
Schreckenbach, G.1
Ruiz-Morales, Y.2
Ziegler, T.3
-
103
-
-
85033182297
-
-
private communication
-
van Lenthe, E., 1996, private communication.
-
(1996)
-
-
Van Lenthe, E.1
-
104
-
-
85033180916
-
-
private communication
-
Case, D., 1996, private communication.
-
(1996)
-
-
Case, D.1
-
105
-
-
11744305193
-
-
Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
107
-
-
0000843597
-
-
van Leeuwen, R.; Gritsenko, O.; Baerends, E. J. Z. Phys. D 1995, 33, 229.
-
(1995)
Z. Phys. D
, vol.33
, pp. 229
-
-
Van Leeuwen, R.1
Gritsenko, O.2
Baerends, E.J.3
|