-
3
-
-
4243170849
-
-
F. Illas, J. Casanovas, M. A. Garcia-Bach, R. Caballol, and O. Castell, Phys, Rev. Lett, 71, 3549 (1993).
-
(1993)
Phys, Rev. Lett
, vol.71
, pp. 3549
-
-
Illas, F.1
Casanovas, J.2
Garcia-Bach, M.A.3
Caballol, R.4
Castell, O.5
-
14
-
-
0000337891
-
-
V. I. Anisimov, M. A. Korotin, J. A. Zaanen, and O. K. Andersen, Phys. Rev. Lett. 68, 345 (1992).
-
(1992)
Phys. Rev. Lett.
, vol.68
, pp. 345
-
-
Anisimov, V.I.1
Korotin, M.A.2
Zaanen, J.A.3
Andersen, O.K.4
-
16
-
-
0000491754
-
-
J. M. Ricart, R. Dovesi, C. Roetti, and V. R. Saunders, Phys. Rev. B 52, 2381 (1995).
-
(1995)
Phys. Rev. B
, vol.52
, pp. 2381
-
-
Ricart, J.M.1
Dovesi, R.2
Roetti, C.3
Saunders, V.R.4
-
17
-
-
0348052901
-
-
R. Dovesi, J. M. Ricart, V. R. Saunders, and R. Orlando, J. Phys.: Condens. Matter 7, 7997 (1995).
-
(1995)
J. Phys.: Condens. Matter
, vol.7
, pp. 7997
-
-
Dovesi, R.1
Ricart, J.M.2
Saunders, V.R.3
Orlando, R.4
-
21
-
-
33845378908
-
-
L. Noodlman, J. G. Norman, Jr., J. H. Osborne, A. Aizman, and D. A. Case, J. Am. Chem. Soc. 107, 3418 (1985).
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3418
-
-
Noodlman, L.1
Norman Jr., J.G.2
Osborne, J.H.3
Aizman, A.4
Case, D.A.5
-
22
-
-
0000384069
-
-
J. M. Mouesca, L. Noodleman, D. A. Case, and B. Lamott, Inorg. Chem. 34, 4347 (1995).
-
(1995)
Inorg. Chem.
, vol.34
, pp. 4347
-
-
Mouesca, J.M.1
Noodleman, L.2
Case, D.A.3
Lamott, B.4
-
29
-
-
0011459775
-
-
edited by R. Broer, P. J. C. Aerts, and P. S. Bagus Groningen, Germany
-
J. Casanovas, J. Rubio, and F. Illas in New Challenges in Computational Quantum Chemistry, edited by R. Broer, P. J. C. Aerts, and P. S. Bagus (Groningen, Germany, 1994), pp. 214-226.
-
(1994)
New Challenges in Computational Quantum Chemistry
, pp. 214-226
-
-
Casanovas, J.1
Rubio, J.2
Illas, F.3
-
33
-
-
3043001693
-
-
C. de Graaf, F. Illas, R. Broer, and W. C. Nieuwpoort, J. Chem. Phys. 106, 3287 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 3287
-
-
De Graaf, C.1
Illas, F.2
Broer, R.3
Nieuwpoort, W.C.4
-
34
-
-
21144475961
-
-
J. Miralles, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. 172, 33 (1993).
-
(1993)
Chem. Phys.
, vol.172
, pp. 33
-
-
Miralles, J.1
Castell, O.2
Caballol, R.3
Malrieu, J.P.4
-
37
-
-
0001162949
-
-
O. Castell, R. Cabullol, R. Subra, and A. Grand, J. Phys, Chem. 99, 154 (1995).
-
(1995)
J. Phys, Chem.
, vol.99
, pp. 154
-
-
Castell, O.1
Cabullol, R.2
Subra, R.3
Grand, A.4
-
39
-
-
0001408060
-
-
O. Castell, R. Caballol, V. M. Garci, and K. Handrick, Inorg. Chem.35, 1609 (1996).
-
(1996)
Inorg. Chem.
, vol.35
, pp. 1609
-
-
Castell, O.1
Caballol, R.2
Garci, V.M.3
Handrick, K.4
-
42
-
-
0000015595
-
-
F. Illas, I. de P. R. Moreira, C. de Graaf, O. Castell, and J. Casanovas, Phys. Rev. B 56, 5069 (1997).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 5069
-
-
Illas, F.1
Moreira, I.D.P.R.2
De Graaf, C.3
Castell, O.4
Casanovas, J.5
-
49
-
-
0001294273
-
-
R. R. P. Singh, P. A. Fleury, K. B. Lyons, and R. E. Sulewski, Phys. Rev. Lett. 62, 2736 (1989).
-
(1989)
Phys. Rev. Lett.
, vol.62
, pp. 2736
-
-
Singh, R.R.P.1
Fleury, P.A.2
Lyons, K.B.3
Sulewski, R.E.4
-
51
-
-
0030130231
-
-
M. Fernindez-Garcia, J. C. Conesa, and F. Illas, Surf. Sci, 349, 207 (1996).
-
(1996)
Surf. Sci
, vol.349
, pp. 207
-
-
Fernindez-Garcia, M.1
Conesa, J.C.2
Illas, F.3
-
53
-
-
20944444410
-
-
C. Sousa, J. Casanovas, J. Rubio, and F. Illas, J. Comput. Chem. 14, 680 (19993)
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 680
-
-
Sousa, C.1
Casanovas, J.2
Rubio, J.3
Illas, F.4
-
54
-
-
0000924909
-
-
C, Sousa, F. Illas, and G. Pacchioni, J. Chem. Phys. 99, 6819 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 6819
-
-
Sousa, C.1
Illas, F.2
Pacchioni, G.3
-
63
-
-
0000189651
-
-
A. D. Becke, J. Chem. Phys. 98, 5648 (1993); see also P. J. Stephens, F. J. Deulin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 99, 11623 (1994).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
64
-
-
33751157732
-
-
A. D. Becke, J. Chem. Phys. 98, 5648 (1993); see also P. J. Stephens, F. J. Deulin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 99, 11623 (1994).
-
(1994)
J. Phys. Chem.
, vol.99
, pp. 11623
-
-
Stephens, P.J.1
Deulin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
65
-
-
0010922186
-
-
Gaussian, Inc., Pinttsburgh. Pennsylvania
-
GAUSSLAN 94, Revision B.4, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Moexgomery, K. Raghavachari, M. A. AJ-Laham, V. G. Zakrzewki, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Beker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pinttsburgh. Pennsylvania, 1995.
-
(1995)
GAUSSLAN 94, Revision B.4
-
-
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
Moexgomery, J.A.10
Raghavachari, K.11
Aj-Laham, M.A.12
Zakrzewki, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Beker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
-
66
-
-
0003953364
-
-
edited by T. A. Kaplan and S. D. Mahanti Plenum, New York
-
T. A. Kaplan, H. Chang, S. D. Mahanti, and J. F. Harrison, in Electronic Properties of Solids Using Claster Methods, edited by T. A. Kaplan and S. D. Mahanti (Plenum, New York, 1995).
-
(1995)
Electronic Properties of Solids Using Claster Methods
-
-
Kaplan, T.A.1
Chang, H.2
Mahanti, S.D.3
Harrison, J.F.4
-
67
-
-
0000071317
-
-
D. Vaknin, S. K. Sinhya, D. E. Moncton, D. C. Johnston, J. Newsam, C. R. Safinya, and H. E. King, Jr., Phys. Rev. Lett. 58, 2802 (1987).
-
(1987)
Phys. Rev. Lett.
, vol.58
, pp. 2802
-
-
Vaknin, D.1
Sinhya, S.K.2
Moncton, D.E.3
Johnston, D.C.4
Newsam, J.5
Safinya, C.R.6
King Jr., H.E.7
-
70
-
-
85018115452
-
-
Results reported in Refs. 16 and 17 are in error by a factor of 2, see discussion in Ref. 22 and erratum by J. M. Ricart, R. Dovesi, C. Roetti, and V. R. Saunders, Phys. Rev. B 55, 15942(E) (1997).
-
(1997)
Phys. Rev. B
, vol.55
-
-
Ricart, J.M.1
Dovesi, R.2
Roetti, C.3
Saunders, V.R.4
-
73
-
-
0009688283
-
-
Ph. de Loth, P. Cassoux, J. P. Daudey, and J. P. Malrieu, J. Am. Chem. Soc. 103, 4007 (1981).
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 4007
-
-
De Loth, Ph.1
Cassoux, P.2
Daudey, J.P.3
Malrieu, J.P.4
-
74
-
-
11744275549
-
-
Magnetic Structrual Cor-relation in Exchange Coupled Systems, edited by D. Gatteschi, O. Kahn, and R. D. Willett Reidel, Dordrecht
-
J. P. Daudey, P. de Loth, and J. P. Malrieu, in Magnetic Structrual Cor-relation in Exchange Coupled Systems, NATO Symposium, edited by D. Gatteschi, O. Kahn, and R. D. Willett (Reidel, Dordrecht, 1984).
-
(1984)
NATO Symposium
-
-
Daudey, J.P.1
De Loth, P.2
Malrieu, J.P.3
-
77
-
-
0011504669
-
-
F. Illas, J. Rubio, J. M. Ricart, and P. S. Bagus, J. Chem. Phys, 95, 1877 (1991).
-
(1991)
J. Chem. Phys
, vol.95
, pp. 1877
-
-
Illas, F.1
Rubio, J.2
Ricart, J.M.3
Bagus, P.S.4
-
82
-
-
11144255959
-
-
A. D. Becke, J. Chem. Phys. 99, 1372 (1993): 104, 1040 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 1040
-
-
-
84
-
-
85034307713
-
-
private communication
-
A. D. Becke (private communication).
-
-
-
Becke, A.D.1
-
88
-
-
0030901691
-
-
E. Ruiz, P. Alemany, S. Alvarez, and J. Cano, J. Am. Chem. Soc. 119, 1297 (1997).
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1297
-
-
Ruiz, E.1
Alemany, P.2
Alvarez, S.3
Cano, J.4
-
89
-
-
0031249321
-
-
R. Caballot, O. Castell, F. Illas, J. P. Malrieu, and I. P. R. Moreira, J. Phys. Chem. A 101, 7860 (1997).
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7860
-
-
Caballot, R.1
Castell, O.2
Illas, F.3
Malrieu, J.P.4
Moreira, I.P.R.5
|