-
8
-
-
37049067387
-
-
Roth, H. D., Lakkaraju, P. and Zhang, J. J. Chem. Soc., Chem. Commun. (1994) 1969.
-
(1994)
J. Chem. Soc., Chem. Commun.
, pp. 1969
-
-
Roth, H.D.1
Lakkaraju, P.2
Zhang, J.3
-
9
-
-
37049069940
-
-
Eberson, L., Persson, O. and Svensson, J. O. J. Chem. Soc., Chem. Commun. (1995) 219.
-
(1995)
J. Chem. Soc., Chem. Commun.
, pp. 219
-
-
Eberson, L.1
Persson, O.2
Svensson, J.O.3
-
10
-
-
37049078984
-
-
Eberson, L., Hartshorn, M. P., Persson, O. and Svensson, J. O. J. Chem. Soc., Perkin Trans. 2 (1995) 1253.
-
(1995)
J. Chem. Soc., Perkin Trans. 2
, pp. 1253
-
-
Eberson, L.1
Hartshorn, M.P.2
Persson, O.3
Svensson, J.O.4
-
13
-
-
0004165142
-
-
Springer-Verlag, Heidelberg
-
Kutzelnigg, W., Fleischer, U. and Schindler, M. NMR - Basic Principles and Progress, Springer-Verlag, Heidelberg 1990, Vol. 23. The IGLO-III basis set consists, for H atoms, of an (6s2p) primitive set contracted to [4s2p].
-
(1990)
NMR - Basic Principles and Progress
, pp. 23
-
-
Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
-
14
-
-
34250817103
-
-
The original three-parameter hybrid was suggested by Becke: Becke, A. D. J. Chem. Phys. 98 (1993) 1372. A slightly modified form is implemented in the GAUSSIAN programs: Stephens, P. J., Devlin, F. J., Chablowski, C. F. and Frisch, M. J, J. Phys. Chem. 98 (1994) 116 23 .
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
15
-
-
33751157732
-
-
The original three-parameter hybrid was suggested by Becke: Becke, A. D. J. Chem. Phys. 98 (1993) 1372. A slightly modified form is implemented in the GAUSSIAN programs: Stephens, P. J., Devlin, F. J., Chablowski, C. F. and Frisch, M. J, J. Phys. Chem. 98 (1994) 116 23 .
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chablowski, C.F.3
Frisch, M.J.4
-
16
-
-
23244460838
-
-
(a) Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J. and Fiolhas, C. Phys. Rev, B 46 (1992) 6671;
-
(1992)
Phys. Rev, B
, vol.46
, pp. 6671
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhas, C.7
-
17
-
-
25544447925
-
-
(b) ibid. 48 (1992) 4978;
-
(1992)
Phys. Rev, B
, vol.48
, pp. 4978
-
-
-
19
-
-
0003754095
-
-
Ziesche, P. and Eschrig, H., Eds., Akademie Verlag, Berlin
-
(d) Perdew, J. P. In: Ziesche, P. and Eschrig, H., Eds., Electronic Structure of Solids, Akademie Verlag, Berlin 1991.
-
(1991)
Electronic Structure of Solids
-
-
Perdew, J.P.1
-
23
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
GAUSSIAN 94, Revision B.2; 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., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. J. P., Head-Gordon, M., Gonzalez, C. and Pople, J. A., Gaussian, Inc., Pittsburgh PA, 1995.
-
(1995)
GAUSSIAN 94, Revision B.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
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
25
-
-
3242827594
-
-
Ph.D. Thesis, Université de Montréal, Montréal
-
(b) St-Amant, A. Ph.D. Thesis, Université de Montréal, Montréal 1991;
-
(1991)
-
-
St-Amant, A.1
-
26
-
-
0003442182
-
-
Labanovski, J. and Andzelm, J., Eds., Springer-Verlag, New York
-
(c) Salahub, D. R., Fournier, R., Mlynarski, P., Papai, I., St-Amant, A. and Ushio, J. In: Labanovski, J. and Andzelm, J., Eds., Density Functional Methods in Chemistry, Springer-Verlag, New York 1991;
-
(1991)
Density Functional Methods in Chemistry
-
-
Salahub, D.R.1
Fournier, R.2
Mlynarski, P.3
Papai, I.4
St-Amant, A.5
Ushio, J.6
-
27
-
-
0003569338
-
-
Cerjan, C., Ed., Kluwer, Dordrecht
-
(d) Daul, C., Goursot, A. and Salahub, D. R. In: Cerjan, C., Ed., Numerical Grid Methods and their Application to Schrödinger's Equation, Kluwer, Dordrecht 1993.
-
(1993)
Numerical Grid Methods and Their Application to Schrödinger's Equation
-
-
Daul, C.1
Goursot, A.2
Salahub, D.R.3
-
28
-
-
77954214663
-
-
Politzer, P. and Seminario, J. M., Eds., Elsevier, Amsterdam
-
(a) Malkin, V. G., Malkina, O. L., Salahub, D. R. and Eriksson, L. A. In: Politzer, P. and Seminario, J. M., Eds., Theoretical and Computational Chemistry, Elsevier, Amsterdam 1995, Vol. 2;
-
(1995)
Theoretical and Computational Chemistry
, vol.2
-
-
Malkin, V.G.1
Malkina, O.L.2
Salahub, D.R.3
Eriksson, L.A.4
-
29
-
-
0344181689
-
-
(b) Eriksson, L. A., Malkin, V. G., Malkina, O. L. and Salahub, D. R. J. Chem. Phys. 99 (1993) 9756;
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9756
-
-
Eriksson, L.A.1
Malkin, V.G.2
Malkina, O.L.3
Salahub, D.R.4
-
30
-
-
36449005689
-
-
(c) Eriksson, L. A., Malkina, O. L., Malkin, V. G. and Salahub, D. R. J. Chem. Phys. 100 (1994) 5066;
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5066
-
-
Eriksson, L.A.1
Malkina, O.L.2
Malkin, V.G.3
Salahub, D.R.4
-
31
-
-
84987072543
-
-
(d) Eriksson, L. A., Malkin, V. G., Malkina, O. L. and Salahub, D. R. Int. J. Quantum Chem. 52 (1994) 879.
-
(1994)
Int. J. Quantum Chem.
, vol.52
, pp. 879
-
-
Eriksson, L.A.1
Malkin, V.G.2
Malkina, O.L.3
Salahub, D.R.4
-
36
-
-
58149325286
-
-
(b) Barone, V., Fournier, R., Mele, F., Russo, N. and Adamo, C. Chem. Phys. Lett. 237 (1995) 189.
-
(1995)
Chem. Phys. Lett.
, vol.237
, pp. 189
-
-
Barone, V.1
Fournier, R.2
Mele, F.3
Russo, N.4
Adamo, C.5
-
37
-
-
0003759441
-
-
Chong, D. P., Ed., World Scientific, Singapore
-
Barone, V. In: Chong, D. P., Ed., Recent Advances in Density Functional Methods, Vol. 1, World Scientific, Singapore 1996.
-
(1996)
Recent Advances in Density Functional Methods
, vol.1
-
-
Barone, V.1
-
38
-
-
77956723702
-
-
Sabin, J. R. and Zerner, M. C., Eds., Academic Press, San Diego
-
Engels, B., Eriksson, L. A., and Lunell, S., In: Sabin, J. R. and Zerner, M. C., Eds., Advances in Quantum Chemistry, Vol. 27, Academic Press, San Diego 1996.
-
(1996)
Advances in Quantum Chemistry
, vol.27
-
-
Engels, B.1
Eriksson, L.A.2
Lunell, S.3
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