-
2
-
-
33748886713
-
-
(b) Miller, J.S.; Epstein, A. J. Angew. Chem., Int. Ed. Engl. 1994, 33, 385.
-
(1994)
J. Angew. Chem., Int. Ed. Engl.
, vol.33
, pp. 385
-
-
Miller, J.S.1
Epstein, A.2
-
3
-
-
0003968892
-
-
NATO ASI Series E; Kluwer Acad. Publishers: Dordrecht, and references therein
-
(c) Coronado, E., Delhaès, P., Gatteschi, D., Miller, J.S., Eds. In Molecular Magnetism: From Molecular Assemblies to the Devices; NATO ASI Series E; Kluwer Acad. Publishers: Dordrecht, 1996; Vol 321 and references therein.
-
(1996)
Molecular Magnetism: From Molecular Assemblies to the Devices
, vol.321
-
-
Coronado, E.1
Delhaès, P.2
Gatteschi, D.3
Miller, J.S.4
-
4
-
-
0001852025
-
Proceedings of the international conference on molecule-based magnets
-
the latest begin
-
(d) All the Proceedings of the International Conference on Molecule-Based Magnets, the latest being: Kahn, O., Mol. Cryst. Liq. Cryst. 1999, 334, 1-712; 335, 1-706.
-
(1999)
Mol. Cryst. Liq. Cryst.
, vol.334
, pp. 1-712
-
-
Kahn, O.1
-
5
-
-
0011086523
-
-
(d) All the Proceedings of the International Conference on Molecule-Based Magnets, the latest being: Kahn, O., Mol. Cryst. Liq. Cryst. 1999, 334, 1-712; 335, 1-706.
-
Mol. Cryst. Liq. Cryst.
, vol.335
, pp. 1-706
-
-
-
6
-
-
0001601665
-
-
(a) Tamura, M.; Nakazawa, Y.; Shiomi, D.; Nozawa, K.; Hosokoshi, Y.; Ishikawa, M.; Takahashi, M.; Kinoshita, M. Chem. Phys. Lett. 1991, 186, 401.
-
(1991)
Chem. Phys. Lett.
, vol.186
, pp. 401
-
-
Tamura, M.1
Nakazawa, Y.2
Shiomi, D.3
Nozawa, K.4
Hosokoshi, Y.5
Ishikawa, M.6
Takahashi, M.7
Kinoshita, M.8
-
7
-
-
0001266067
-
-
(b) Nakazawa, Y.; Tamura, M.; Shirakawa, N.; Shiomi, D.; Takahashi, M.; Kinoshita, M.; Ishikawa, M. Phys. Rev. B 1992, 46, 8906.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 8906
-
-
Nakazawa, Y.1
Tamura, M.2
Shirakawa, N.3
Shiomi, D.4
Takahashi, M.5
Kinoshita, M.6
Ishikawa, M.7
-
9
-
-
12044257408
-
-
Allemand, P.-M.; Khemani, K.C.; Koch, A.; Wudl, F.; Holczer, K.; Donovan, S.; Gruner, G.; Thompson, J.D. Science 1991, 253, 301.
-
(1991)
Science
, vol.253
, pp. 301
-
-
Allemand, P.-M.1
Khemani, K.C.2
Koch, A.3
Wudl, F.4
Holczer, K.5
Donovan, S.6
Gruner, G.7
Thompson, J.D.8
-
10
-
-
24444472952
-
-
For examples of purely organic nitronyl nitroxide ferromagnetic crystals, see: (a) Awaga, K.; Inabe, T.; Maruyama, Y. Chem. Phys. Lett. 1992, 190, 349.
-
(1992)
Chem. Phys. Lett.
, vol.190
, pp. 349
-
-
Awaga, K.1
Inabe, T.2
Maruyama, Y.3
-
11
-
-
0001163467
-
-
(b) Sugano, T.; Tamura, M.; Kinoshita, M.; Sakai, Y.; Ohashi, Y. Chem. Phys. Lett. 1992, 200, 235.
-
(1992)
Chem. Phys. Lett.
, vol.200
, pp. 235
-
-
Sugano, T.1
Tamura, M.2
Kinoshita, M.3
Sakai, Y.4
Ohashi, Y.5
-
12
-
-
33748245189
-
-
(c) Hernandez, E.; Mas, M.; Molins, E.; Rovira, C.; Veciana, J. Angew. Chem., Int. Ed. Engl. 1993, 32, 882.
-
(1993)
Angew. Chem., Int. Ed. Engl.
, vol.32
, pp. 882
-
-
Hernandez, E.1
Mas, M.2
Molins, E.3
Rovira, C.4
Veciana, J.5
-
13
-
-
0001294211
-
-
(d) de Panthou, F.L.; Luneau, D.; Laugier, J.; Rey, P. J. Am. Chem. Soc. 1993, 115, 9095.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 9095
-
-
De Panthou, F.L.1
Luneau, D.2
Laugier, J.3
Rey, P.4
-
14
-
-
0027541488
-
-
(e) Wang, H.; Zhang, D.; Wan, M.; Zhu, D. Solid State Commun. 1993, 85, 685.
-
(1993)
Solid State Commun.
, vol.85
, pp. 685
-
-
Wang, H.1
Zhang, D.2
Wan, M.3
Zhu, D.4
-
15
-
-
0010307906
-
-
(f) Angeloni, L.; Caneschi, A.; David, L.; Fabretti, A.; Ferraro, F.; Gatteschi, D.; le Lirzin, A.; Sessoli, R. J. Mater. Chem. 1994, 4, 1047.
-
(1994)
J. Mater. Chem.
, vol.4
, pp. 1047
-
-
Angeloni, L.1
Caneschi, A.2
David, L.3
Fabretti, A.4
Ferraro, F.5
Gatteschi, D.6
Le Lirzin, A.7
Sessoli, R.8
-
16
-
-
0000232205
-
-
(g) Hosokoshi, Y.; Tamura, M.; Kinoshita, M.; Sawa, H.; Kato, R.; Fujiwara, Y.; Ueda, Y. J. Mater. Chem. 1994, 4, 1219.
-
(1994)
J. Mater. Chem.
, vol.4
, pp. 1219
-
-
Hosokoshi, Y.1
Tamura, M.2
Kinoshita, M.3
Sawa, H.4
Kato, R.5
Fujiwara, Y.6
Ueda, Y.7
-
17
-
-
0000700185
-
-
(h) Caneschi, A.; Ferraro, F.; Gatteschi, D.; le Lirzin, A.; Rentschler, E. Inorg. Chim. Acta 1995, 235 159.
-
(1995)
Inorg. Chim. Acta
, vol.235
, pp. 159
-
-
Caneschi, A.1
Ferraro, F.2
Gatteschi, D.3
Le Lirzin, A.4
Rentschler, E.5
-
18
-
-
37049081223
-
-
(i) Cirujeda, J.; Mas, M.; Molins, E.; de Panthou, F.L.; Laugier, J.; Park, J.G.; Paulsen, C.; Rey, P.; Rovira, C.; Veciana, J. J. Chem. Soc. Chem. Commun. 1995, 709.
-
(1995)
J. Chem. Soc. Chem. Commun.
, pp. 709
-
-
Cirujeda, J.1
Mas, M.2
Molins, E.3
De Panthou, F.L.4
Laugier, J.5
Park, J.G.6
Paulsen, C.7
Rey, P.8
Rovira, C.9
Veciana, J.10
-
19
-
-
0011093749
-
-
(j) Hosokoshi, Y.; Tamura, M.; Sawa, H.; Kato, R.; Kinoshita, M. J. Mater. Chem. 1995, 5, 41.
-
(1995)
J. Mater. Chem.
, vol.5
, pp. 41
-
-
Hosokoshi, Y.1
Tamura, M.2
Sawa, H.3
Kato, R.4
Kinoshita, M.5
-
20
-
-
0000993103
-
-
(k) Akita, T.; Mazaki, Y.; Kobayashi, K.; Koga, N.; Iwamura, H. J. Org. Chem. 1995, 60, 2092.
-
(1995)
J. Org. Chem.
, vol.60
, pp. 2092
-
-
Akita, T.1
Mazaki, Y.2
Kobayashi, K.3
Koga, N.4
Iwamura, H.5
-
21
-
-
0029735463
-
-
(l) Lang, A.; Pei, Y.; Ouahab, L.; Kahn, O. Adv. Mater. 1996, 8, 60.
-
(1996)
Adv. Mater.
, vol.8
, pp. 60
-
-
Lang, A.1
Pei, Y.2
Ouahab, L.3
Kahn, O.4
-
22
-
-
0030908878
-
-
(m) Matsushita, M.M.; Izuoka, A.; Sugawara, T.; Kobayashi, T.; Wada, N.; Takeda, N.; Ishikawa, M. J. Am. Chem. Soc. 1997, 119, 4369.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 4369
-
-
Matsushita, M.M.1
Izuoka, A.2
Sugawara, T.3
Kobayashi, T.4
Wada, N.5
Takeda, N.6
Ishikawa, M.7
-
23
-
-
0003718877
-
-
Springer-Verlag Berlin Heidelberg
-
(a) Carlin, R.L. Magnetochemistry; Springer-Verlag Berlin Heidelberg, 1986.
-
(1986)
Magnetochemistry
-
-
Carlin, R.L.1
-
24
-
-
0011090794
-
-
Ref 1a
-
(b) Ref 1a.
-
-
-
-
25
-
-
0003632472
-
Theoretical foundations of molecular magnetism
-
Elsevier Science: Amsterdam
-
(c) Boca, R. Theoretical Foundations of Molecular Magnetism. Current Methods in Inorganic Chemistry: Elsevier Science; Amsterdam, 1999; Vol. 1.
-
(1999)
Current Methods in Inorganic Chemistry
, vol.1
-
-
Boca, R.1
-
28
-
-
0000569867
-
-
(c) Deumal, M.; Novoa, J.J.; Bearpark, M.J.; Celani, P.; Olivucci, M.; Robb, M.A. J. Phys. Chem. A 1998, 102, 8404.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 8404
-
-
Deumal, M.1
Novoa, J.J.2
Bearpark, M.J.3
Celani, P.4
Olivucci, M.5
Robb, M.A.6
-
30
-
-
0001153089
-
-
(a) Guihéry, N.; Malrieu, J.P.; Maynau, D.; Wind, P. Mol. Phys. 1998, 96, 209.
-
(1998)
Mol. Phys.
, vol.96
, pp. 209
-
-
Guihéry, N.1
Malrieu, J.P.2
Maynau, D.3
Wind, P.4
-
31
-
-
4244160590
-
-
(b) Wind, P.; Guihéry, N.; Malrieu, J.P. Phys. Rev. B 1999, 59, 2556.
-
(1999)
Phys. Rev. B
, vol.59
, pp. 2556
-
-
Wind, P.1
Guihéry, N.2
Malrieu, J.P.3
-
32
-
-
0000015595
-
-
(c) Illas, F.; Moreira, I.P.R.; de Graaf, C.; Castell, O.; Casanovas, J. Phys. Rev. B 1997, 56, 5069.
-
(1997)
Phys. Rev. B
, vol.56
, pp. 5069
-
-
Illas, F.1
Moreira, I.P.R.2
De Graaf, C.3
Castell, O.4
Casanovas, J.5
-
33
-
-
0011744621
-
-
(d) Moreira, I.P.R.; Illas, F.; Calzado, C.J.; Sanz, J.F.; Malrieu, J.P.; Ben Amor, N.; Maynau, D. Phys. Rev. B 1999, 59, R6593.
-
(1999)
Phys. Rev. B
, vol.59
-
-
Moreira, I.P.R.1
Illas, F.2
Calzado, C.J.3
Sanz, J.F.4
Malrieu, J.P.5
Ben Amor, N.6
Maynau, D.7
-
34
-
-
0030830625
-
-
(e) Barone, V.; Bencini, A.; diMatteo, A. J. Am. Chem. Soc. 1997, 119, 10831.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10831
-
-
Barone, V.1
Bencini, A.2
Dimatteo, A.3
-
36
-
-
0000161553
-
-
(b) Bencini, A.; Totti, F.; Daul, C.A.; Doclo, K.; Fantucci, P.; Barone, V. Inorg. Chem. 1997, 36, 5022.
-
(1997)
Inorg. Chem.
, vol.36
, pp. 5022
-
-
Bencini, A.1
Totti, F.2
Daul, C.A.3
Doclo, K.4
Fantucci, P.5
Barone, V.6
-
37
-
-
0000049530
-
-
(c) Bencini, A.; Ciofini, I.; Giannasi, E.; Daul, C.A.; Doclo, K. Inorg. Chem. 1998, 37, 3719.
-
(1998)
Inorg. Chem.
, vol.37
, pp. 3719
-
-
Bencini, A.1
Ciofini, I.2
Giannasi, E.3
Daul, C.A.4
Doclo, K.5
-
38
-
-
5244333730
-
-
(d) Ruiz, E.; Cano, J.; Alvarez, S.; Alemany, P. J. Comput. Chem. 1999, 20, 1391.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 1391
-
-
Ruiz, E.1
Cano, J.2
Alvarez, S.3
Alemany, P.4
-
39
-
-
0034622732
-
-
(e) Mitani, M.; Mori, H.; Takano, Y.; Yamaki, D.; Yoshioka, Y.; Yamaguchi, K.J. Chem. Phys. 2000, 113, 4035.
-
(2000)
Chem. Phys.
, vol.113
, pp. 4035
-
-
Mitani, M.1
Mori, H.2
Takano, Y.3
Yamaki, D.4
Yoshioka, Y.5
Yamaguchi, K.J.6
-
41
-
-
0035793262
-
-
(g) Rodriguez-Fortea, A.; Alemany, P.; Alvarez, S.; Ruiz, E. Chem. Eur. J. 2001, 7, 627.
-
(2001)
Chem. Eur. J.
, vol.7
, pp. 627
-
-
Rodriguez-Fortea, A.1
Alemany, P.2
Alvarez, S.3
Ruiz, E.4
-
42
-
-
0033597077
-
-
and references therein
-
For a review on quantum-mechanical periodic programs, see Pisani, C. J. Mol. Struct. (THEOCHEM) 1999, 463, 125 and references therein.
-
(1999)
J. Mol. Struct. (THEOCHEM)
, vol.463
, pp. 125
-
-
Pisani, C.1
-
43
-
-
4744348955
-
-
(a) Borrás-Almenar, J.J.; Clemente-Juan, J.M.; Coronado, E.; Tsukerblat, B.S. Inorg. Chem. 1999, 38, 6081.
-
(1999)
Inorg. Chem.
, vol.38
, pp. 6081
-
-
Borrás-Almenar, J.J.1
Clemente-Juan, J.M.2
Coronado, E.3
Tsukerblat, B.S.4
-
44
-
-
84971621977
-
-
(b) Borrás-Almenar, J.J.; Clemente-Juan, J.M.; Coronado, E.; Tsukerblat, B.S. J. Comput. Chem. 2001, 22, 985.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 985
-
-
Borrás-Almenar, J.J.1
Clemente-Juan, J.M.2
Coronado, E.3
Tsukerblat, B.S.4
-
45
-
-
0001675607
-
-
Fink, K.; Wang, C.; Staemmler, V. Inorg. Chem. 1999, 38, 3847.
-
(1999)
Inorg. Chem.
, vol.38
, pp. 3847
-
-
Fink, K.1
Wang, C.2
Staemmler, V.3
-
46
-
-
0033265015
-
-
Hellberg, C.S.; Pickett, W.E.; Boyer, L.L.; Stokes, H.T.; Mehl, M.J. J. Phys. Soc. Jpn. 1999, 68, 3489.
-
(1999)
J. Phys. Soc. Jpn.
, vol.68
, pp. 3489
-
-
Hellberg, C.S.1
Pickett, W.E.2
Boyer, L.L.3
Stokes, H.T.4
Mehl, M.J.5
-
47
-
-
36149005949
-
-
(a) Baker, G.A.; Rushbrooke, G.S.; Gilbert, H.E. Phys. Rev. A 1964, 135, 1272.
-
(1964)
Phys. Rev. A
, vol.135
, pp. 1272
-
-
Baker, G.A.1
Rushbrooke, G.S.2
Gilbert, H.E.3
-
49
-
-
0001252363
-
-
(c) Diederix, K.M.; Blöte, H.W.J.; Groen, J.P.; Klaassen, T.O.; Poulis, N. J. Phys. Rev. B 1979, 19, 420.
-
(1979)
J. Phys. Rev. B
, vol.19
, pp. 420
-
-
Diederix, K.M.1
Blöte, H.W.J.2
Groen, J.P.3
Klaassen, T.O.4
Poulis, N.5
-
50
-
-
33845557398
-
-
(d) Hall, J.W.; Marsh, W.E.; Weller, R.R.; Hatfield, W.E. Inorg. Chem. 1981, 20, 1033.
-
(1981)
Inorg. Chem.
, vol.20
, pp. 1033
-
-
Hall, J.W.1
Marsh, W.E.2
Weller, R.R.3
Hatfield, W.E.4
-
52
-
-
0011934306
-
-
(f) Coronado, E.; Drillon, M.; Fuertes, A.; Beltran, D.; Mosset, A.; Galy, J. J. Am. Chem. Soc. 1986, 108, 900.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 900
-
-
Coronado, E.1
Drillon, M.2
Fuertes, A.3
Beltran, D.4
Mosset, A.5
Galy, J.6
-
53
-
-
0001325385
-
-
(g) Barnes, T.; Dagotto, E.; Riera, J.; Swanson, E.S. Phys. Rev. B 1993, 47, 3196.
-
(1993)
Phys. Rev. B
, vol.47
, pp. 3196
-
-
Barnes, T.1
Dagotto, E.2
Riera, J.3
Swanson, E.S.4
-
54
-
-
0040197329
-
-
(h) Borrás-Almenar, J.J.; Coronado, E.; Curely, J.; Georges, R.; Gianduzzo, J.C. Inorg. Chem. 1994, 33, 5171.
-
(1994)
Inorg. Chem.
, vol.33
, pp. 5171
-
-
Borrás-Almenar, J.J.1
Coronado, E.2
Curely, J.3
Georges, R.4
Gianduzzo, J.C.5
-
56
-
-
0031583460
-
-
(j) Borrás-Almenar, J.J.; Clemente-Juan, J.M.; Coronado, E.; Lloret, F. Chem. Phys. Lett. 1997, 275, 79.
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 79
-
-
Borrás-Almenar, J.J.1
Clemente-Juan, J.M.2
Coronado, E.3
Lloret, F.4
-
57
-
-
0000379861
-
-
(k) Barnes, T.; Riera, J.; Tennant, D.A. Phys. Rev. B 1999, 59, 11384.
-
(1999)
Phys. Rev. B
, vol.59
, pp. 11384
-
-
Barnes, T.1
Riera, J.2
Tennant, D.A.3
-
59
-
-
0000096697
-
-
(b) Shiomi, D.; Tamura, M.; Katori, H.A.; Goto, T.; Hayashi, A.; Ueda, Y.; Sawa, H.; Kato, R.; Kinoshita, M. J. Mater. Chem. 1994, 4, 915.
-
(1994)
J. Mater. Chem.
, vol.4
, pp. 915
-
-
Shiomi, D.1
Tamura, M.2
Katori, H.A.3
Goto, T.4
Hayashi, A.5
Ueda, Y.6
Sawa, H.7
Kato, R.8
Kinoshita, M.9
-
60
-
-
0001326719
-
-
(c) Castro, I.; Calatayud, M.L.; Sletten, J.; Lloret, F.; Cano, J.; Julve, M.; Seitz, G.; Mann, K. Inorg. Chem. 1999, 38, 4680.
-
(1999)
Inorg. Chem.
, vol.38
, pp. 4680
-
-
Castro, I.1
Calatayud, M.L.2
Sletten, J.3
Lloret, F.4
Cano, J.5
Julve, M.6
Seitz, G.7
Mann, K.8
-
61
-
-
0034617578
-
-
(d) Gutierrez, L.; Alzuet, G.; Real, J.A.; Cano, J.; Borras, J.; Castinyeiras, A. Inorg. Chem. 2000, 39, 3608.
-
(2000)
Inorg. Chem.
, vol.39
, pp. 3608
-
-
Gutierrez, L.1
Alzuet, G.2
Real, J.A.3
Cano, J.4
Borras, J.5
Castinyeiras, A.6
-
62
-
-
0000255736
-
-
Bleaney, B.; Bowers, K.D. Proc. R. Soc. London, Ser. A 1952, 214, 451.
-
(1952)
Proc. R. Soc. London, Ser. A
, vol.214
, pp. 451
-
-
Bleaney, B.1
Bowers, K.D.2
-
63
-
-
0003632472
-
Theoretical foundations of molecular magnetism
-
Elsevier Science: Amsterdam, Chapter 10, section 10.2.1
-
An exact derivation can be found in: Boca, R. Theoretical Foundations of Molecular Magnetism. Current Methods in Inorganic Chemistry; Elsevier Science: Amsterdam, 1999; Vol. 1, Chapter 10, section 10.2.1, pp 620-621).
-
(1999)
Current Methods in Inorganic Chemistry
, vol.1
, pp. 620-621
-
-
Boca, R.1
-
64
-
-
0000128694
-
-
For instance, see: Chandramouli, G.V.R.; Balagopalakrishna, C.; Rajasekharan, M.V.; Manoharan, P.T. Comput. Chem. 1996, 20, 353.
-
(1996)
Comput. Chem.
, vol.20
, pp. 353
-
-
Chandramouli, G.V.R.1
Balagopalakrishna, C.2
Rajasekharan, M.V.3
Manoharan, P.T.4
-
65
-
-
0003033787
-
Direct exchange between well-separated atoms
-
Rado, G.T., Suhl, H., Eds.; Academic Press: New York
-
(a) Herring, C. Direct Exchange between Well-Separated Atoms. In Magnetism; Rado, G.T., Suhl, H., Eds.; Academic Press: New York, 1966; Vol. IIB, p 5.
-
(1966)
Magnetism
, vol.2 B
, pp. 5
-
-
Herring, C.1
-
66
-
-
0011086527
-
-
note
-
2) with a nonnegligible computed magnetic JAB interaction.
-
-
-
-
67
-
-
0032297124
-
-
(a) Deumal, M.; Cimjeda, J.; Veciana, J.; Novoa, J. J. Adv. Mater. 1998, 10, 1461.
-
(1998)
J. Adv. Mater.
, vol.10
, pp. 1461
-
-
Deumal, M.1
Cimjeda, J.2
Veciana, J.3
Novoa, J.4
-
68
-
-
0032933205
-
-
(b) Deumal, M.; Cimjeda, J.; Veciana, J.; Novoa, J.J. Chem. Eur. J. 1999, 5, 1631.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 1631
-
-
Deumal, M.1
Cimjeda, J.2
Veciana, J.3
Novoa, J.J.4
-
70
-
-
0000798783
-
Hartree-fock Ab initio treatment of crystalline systems
-
Springer: Berlin
-
(a) Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock Ab Initio Treatment of Crystalline Systems; Lecture Notes in Chemistry; Springer: Berlin, 1988; Vol. 48.
-
(1988)
Lecture Notes in Chemistry
, vol.48
-
-
Pisani, C.1
Dovesi, R.2
Roetti, C.3
-
71
-
-
0003254622
-
Quantum-mechanical Ab initio calculation of the properties of crystalline materials
-
Springer: Berlin
-
(b) Roetti, C., Pisani, C., Eds. Quantum-Mechanical Ab Initio Calculation of the Properties of Crystalline Materials; Lecture Notes in Chemistry; Springer: Berlin, 1996; Vol.67, p 125.
-
(1996)
Lecture Notes in Chemistry
, vol.67
, pp. 125
-
-
Roetti, C.1
Pisani, C.2
-
72
-
-
0003599949
-
-
Università di Torino: Torino, Italy
-
(c) Saunders, V.R.; Dovesi, R.; Roetti, C.; Caush, M.; Harrison, N.M.; Orlando, R.; Zicovich-Wilson, C.M. CRYSTAL 98 User's Manual; Università di Torino: Torino, Italy, 1998.
-
(1998)
CRYSTAL 98 User's Manual
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Caush, M.4
Harrison, N.M.5
Orlando, R.6
Zicovich-Wilson, C.M.7
-
73
-
-
36749108838
-
-
For a discussion on unrestricted DFT with broken symmetry, see: (a) Noodlemann, L. J. Chem. Phys. 1981, 74, 5737.
-
(1981)
J. Chem. Phys.
, vol.74
, pp. 5737
-
-
Noodlemann, L.1
-
77
-
-
0029467008
-
-
(e) Noodlemann, L.; Peng, C.Y.; Case, D.A.; Mouesca, J.M. Coord. Chem. Rev. 1995, 144, 199.
-
(1995)
Coord. Chem. Rev.
, vol.144
, pp. 199
-
-
Noodlemann, L.1
Peng, C.Y.2
Case, D.A.3
Mouesca, J.M.4
-
78
-
-
0030901691
-
-
(f) Ruiz, E.; Alemany, P.; Alvarez, S.; Cano, J. J. Am. Chem. Soc. 1997, 119, 1297.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1297
-
-
Ruiz, E.1
Alemany, P.2
Alvarez, S.3
Cano, J.4
-
79
-
-
0031249321
-
-
(g) Caballol, R.; Castell, O.; Illas, F.; Moreira, I.D.R.; Malrieu, J.P. J. Chem. Phys. A 1997, 101, 7860.
-
(1997)
J. Chem. Phys. A
, vol.101
, pp. 7860
-
-
Caballol, R.1
Castell, O.2
Illas, F.3
Moreira, I.D.R.4
Malrieu, J.P.5
-
80
-
-
0011119798
-
-
Ref 8d
-
(h) Ref 8d.
-
-
-
-
81
-
-
0033828477
-
-
(i) Nagao, H.; Nishino, M.; Shigeta, Y.; Soda, T.; Kitagawa, Y.; Onishi, T.; Yoshioka, Y.; Yamaguchi, K. Coord. Chem. Rev. 2000, 198, 265.
-
(2000)
Coord. Chem. Rev.
, vol.198
, pp. 265
-
-
Nagao, H.1
Nishino, M.2
Shigeta, Y.3
Soda, T.4
Kitagawa, Y.5
Onishi, T.6
Yoshioka, Y.7
Yamaguchi, K.8
-
83
-
-
0040808957
-
-
(k) Illas, F.; Moreira, I.D.R.; de Graaf, C.; Barone, V. Theor. Chem. Acc. 2000, 104, 265.
-
(2000)
Theor. Chem. Acc.
, vol.104
, pp. 265
-
-
Illas, F.1
Moreira, I.D.R.2
De Graaf, C.3
Barone, V.4
-
85
-
-
0345491105
-
-
(b) Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
87
-
-
0011093753
-
-
note
-
6-31+G(d) ≡ DZ basis set, including diffuse and polarization functions.
-
-
-
-
88
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M.J.; Tracks, 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.; Lin, 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.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98
-
-
Frisch, M.J.1
Tracks, 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
Lin, 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.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
89
-
-
0001408060
-
-
(a) Castell, O.; Caballol, R.; Garcia, V.M.; Handrick, K. Inorg. Chem. 1996, 35, 1609.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 1609
-
-
Castell, O.1
Caballol, R.2
Garcia, V.M.3
Handrick, K.4
-
91
-
-
0011155859
-
-
Ref 11
-
(c) Ref 11.
-
-
-
-
92
-
-
0000761923
-
-
(d) Kolczewski, C.; Fink, K.; Staemmler, V. Int. J. Quantum Chem. 2000, 76, 137.
-
(2000)
Int. J. Quantum Chem.
, vol.76
, pp. 137
-
-
Kolczewski, C.1
Fink, K.2
Staemmler, V.3
-
93
-
-
0034506644
-
-
(e) Mitani, M.; Yamaki, D.; Takano, Y.; Kitagawa, Y.; Yoshioka, Y.; Yamaguchi, K. J. Chem. Phys. 2000, 113, 10486.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 10486
-
-
Mitani, M.1
Yamaki, D.2
Takano, Y.3
Kitagawa, Y.4
Yoshioka, Y.5
Yamaguchi, K.6
-
94
-
-
0000808230
-
-
(f) Cabrero, J.; Ben Amor, N.; de Graaf, C.; Illas, F.; Caballol, R. J. Phys. Chem. A 2000, 204, 9983.
-
(2000)
J. Phys. Chem. A
, vol.204
, pp. 9983
-
-
Cabrero, J.1
Ben Amor, N.2
De Graaf, C.3
Illas, F.4
Caballol, R.5
-
96
-
-
0003033787
-
Direct exchange between well-separated atoms
-
Rado, G.T., Suhl, H., Eds.; Academic Press: New York
-
(a) Herring, C. Direct Exchange between Well-Separated Atoms. In Magnetism; Rado, G.T., Suhl, H., Eds.; Academic Press: New York, 1966; Vol. IIB, pp 1-181).
-
(1966)
Magnetism
, vol.2 B
, pp. 1-181
-
-
Herring, C.1
-
98
-
-
0011089685
-
-
z. The use of these functions simplifies the calculation by splitting the secular determinant of the Heisenberg Hamiltonian problem into two blocks. The spin antisymmetric/symmetric combinations (antisymmetric/symmetric Hartree Waller functions) will provide even (S = 0, 2, etc.)/odd (S = 1, 3, etc.) spin solutions, respectively.
-
(1929)
Proc. R. Soc. London, Ser. A
, vol.119
, pp. 124
-
-
Waller, I.1
Hartree, D.R.2
-
103
-
-
0011155887
-
-
Refs 13c-f,h,j
-
(e) Refs 13c-f,h,j.
-
-
-
-
104
-
-
33646637467
-
-
see references therein for a hystorical review of treating chain/ring systems
-
(a) Bonner, J.C.; Fisher, M.E. Phys. Rev. A 1964, 135, 640-659 (see references therein for a hystorical review of treating chain/ring systems).
-
(1964)
Phys. Rev. A
, vol.135
, pp. 640-659
-
-
Bonner, J.C.1
Fisher, M.E.2
-
105
-
-
0020764398
-
-
(b) Kirtman, B.; Nilsson, W.B.; Palke, W. Solid State Commun. 1983, 46, 791.
-
(1983)
Solid State Commun.
, vol.46
, pp. 791
-
-
Kirtman, B.1
Nilsson, W.B.2
Palke, W.3
-
106
-
-
0011148096
-
-
Refs 13a-c,e,i
-
(c) Refs 13a-c,e,i.
-
-
-
-
108
-
-
7644230739
-
-
Malrieu, J.P.; Guihéry, N. Phys. Rev. B 2001, 63, 5110-5119. The authors formulate a renormalization-group procedure where the renormalized Hamiltonian is defined as a Bloch effective Hamiltonian. This procedure is based on the real-space renormalization-group (RSRG) method: (a) Wilson, K.G. Rev. Mod. Phys. 1975, 47, 773. (b) White, S.R.; Noack, R.M. Phys. Rev. Lett. 1992, 68, 3487.
-
(2001)
Phys. Rev. B
, vol.63
, pp. 5110-5119
-
-
Malrieu, J.P.1
Guihéry, N.2
-
111
-
-
0011089687
-
-
note
-
Most of the magnetic measurements in ref 4 were performed using a SQUID magnetometer.
-
-
-
-
112
-
-
0004236045
-
-
VCH Publishers: New York, for same derivation applied to dinuclear compounds
-
See Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993; p 112 for same derivation applied to dinuclear compounds.
-
(1993)
Molecular Magnetism
, pp. 112
-
-
Kahn, O.1
-
113
-
-
0011090303
-
-
note
-
-1.
-
-
-
-
114
-
-
0011155889
-
-
Ref 8a
-
(a) Ref 8a.
-
-
-
-
115
-
-
0011148893
-
-
(b) Orlando, R.; Dovesi, R.; Ugliengo, P.; Roetti, C.; Saunders, V.R. Int. J. Inorg. Mater. 1999, 1, 147.
-
(1999)
Int. J. Inorg. Mater.
, vol.1
, pp. 147
-
-
Orlando, R.1
Dovesi, R.2
Ugliengo, P.3
Roetti, C.4
Saunders, V.R.5
-
116
-
-
0001057944
-
-
(c) Reinhardt, P.; Moreira, I.D.R.; de Graaf, C.; Dovesi, R.; Illas, F. Chem. Phys. Lett. 2000, 319, 625.
-
(2000)
Chem. Phys. Lett.
, vol.319
, pp. 625
-
-
Reinhardt, P.1
Moreira, I.D.R.2
De Graaf, C.3
Dovesi, R.4
Illas, F.5
-
117
-
-
0011126290
-
-
note
-
37c to parametrize our algebraic Heisenberg Hamiltonian approach.
-
-
-
-
122
-
-
18344375339
-
-
(e) Korotin, M.A.; Elfimov, I.S.; Anisimov, V.I.; Troyer, M.; Khomskii, D.I. Phys. Rev. Lett. 1999, 83, 1387.
-
(1999)
Phys. Rev. Lett.
, vol.83
, pp. 1387
-
-
Korotin, M.A.1
Elfimov, I.S.2
Anisimov, V.I.3
Troyer, M.4
Khomskii, D.I.5
-
126
-
-
37049079213
-
-
Awaga, K.; Yamaguchi, A.; Okuno, T.; Inabe, T.; Nakamura, T.; Matsumoto, M.; Maruyama, Y. J. Mater. Chem. 1994, 4, 1377-1385.
-
(1994)
J. Mater. Chem.
, vol.4
, pp. 1377-1385
-
-
Awaga, K.1
Yamaguchi, A.2
Okuno, T.3
Inabe, T.4
Nakamura, T.5
Matsumoto, M.6
Maruyama, Y.7
-
127
-
-
0029293436
-
-
Hosokoshi, Y.; Tamura, M.; Nozawa, K.; Suzuki, S.; Kinoshita, M.; Sawa, H.; Kato, R. Synth. Met. 1995, 71, 1795-1796.
-
(1995)
Synth. Met.
, vol.71
, pp. 1795-1796
-
-
Hosokoshi, Y.1
Tamura, M.2
Nozawa, K.3
Suzuki, S.4
Kinoshita, M.5
Sawa, H.6
Kato, R.7
-
128
-
-
0000717937
-
-
Cambridge Crystallographic Structural Database (CCSD): (a) Allen, F.H.; Davies, J.E.; Galloy, J.J.; Johnson, O.; Kennard, O.; Macrae, C.F.; Watson, D.G. J. Chem. Inf. Comput. Sci. 1991, 31, 204.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 204
-
-
Allen, F.H.1
Davies, J.E.2
Galloy, J.J.3
Johnson, O.4
Kennard, O.5
Macrae, C.F.6
Watson, D.G.7
-
130
-
-
0011148098
-
-
10-15% systematic error compared to FCI, DDCI (Manuscript to be submitted)
-
10-15% systematic error compared to FCI, DDCI (Novoa, J.J.; Caballol, R.; et al. Manuscript to be submitted).
-
-
-
Novoa, J.J.1
Caballol, R.2
-
131
-
-
84963160004
-
-
Okumura, M.; Mori, W.; Yamaguchi, K. Mol. Cryst. Liq. Cryst. 1993, 232, 35-44.
-
(1993)
Mol. Cryst. Liq. Cryst.
, vol.232
, pp. 35-44
-
-
Okumura, M.1
Mori, W.2
Yamaguchi, K.3
-
132
-
-
0004236045
-
-
VCH Publishers: New York
-
For discussion on Curie-Weiss law, see: Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993; p 26. Boca, R. Theoretical Foundations of Molecular Magnetism. Current Methods in Inorganic Chemistry; Elsevier Science: Amsterdam, 1999; Vol. 1, p 535.
-
(1993)
Molecular Magnetism
, pp. 26
-
-
Kahn, O.1
-
133
-
-
0003632472
-
Theoretical foundations of molecular magnetism
-
Elsevier Science: Amsterdam
-
For discussion on Curie-Weiss law, see: Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993; p 26. Boca, R. Theoretical Foundations of Molecular Magnetism. Current Methods in Inorganic Chemistry; Elsevier Science: Amsterdam, 1999; Vol. 1, p 535.
-
(1999)
Current Methods in Inorganic Chemistry
, vol.1
, pp. 535
-
-
Boca, R.1
-
134
-
-
0004236045
-
-
VCH Publishers: New York
-
For mean field theory, see: Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993; pp 26 and 131. Carlin, R.L. Magnetochemistry; Springer-Verlag Berlin Heidelberg, 1986; p 113. Boca, R. Theoretical Foundations of Molecular Magnetism. Current Methods in Inorganic Chemistry; Elsevier Science: Amsterdam, 1999; Vol. 1, p 355.
-
(1993)
Molecular Magnetism
, pp. 26
-
-
Kahn, O.1
-
135
-
-
0003718877
-
-
Springer-Verlag Berlin Heidelberg
-
For mean field theory, see: Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993; pp 26 and 131. Carlin, R.L. Magnetochemistry; Springer-Verlag Berlin Heidelberg, 1986; p 113. Boca, R. Theoretical Foundations of Molecular Magnetism. Current Methods in Inorganic Chemistry; Elsevier Science: Amsterdam, 1999; Vol. 1, p 355.
-
(1986)
Magnetochemistry
, pp. 113
-
-
Carlin, R.L.1
-
136
-
-
0003632472
-
Theoretical foundations of molecular magnetism
-
Elsevier Science: Amsterdam
-
For mean field theory, see: Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993; pp 26 and 131. Carlin, R.L. Magnetochemistry; Springer-Verlag Berlin Heidelberg, 1986; p 113. Boca, R. Theoretical Foundations of Molecular Magnetism. Current Methods in Inorganic Chemistry; Elsevier Science: Amsterdam, 1999; Vol. 1, p 355.
-
(1999)
Current Methods in Inorganic Chemistry
, vol.1
, pp. 355
-
-
Boca, R.1
|