-
4
-
-
0003400758
-
-
Springer: Berlin
-
Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry; Springer: Berlin, 1988, vol. 48.
-
(1988)
Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry
, vol.48
-
-
Pisani, C.1
Dovesi, R.2
Roetti, C.3
-
8
-
-
0024302835
-
-
Sauer, J. Chem Rev 1989, 89, 199.
-
(1989)
Chem Rev
, vol.89
, pp. 199
-
-
Sauer, J.1
-
11
-
-
0001033272
-
-
Fantucci, P.; Polezzo, S.; Bonacic-Koutecky, V.; Koutecky, J. J Chem Phys 1990, 92, 6645.
-
(1990)
J Chem Phys
, vol.92
, pp. 6645
-
-
Fantucci, P.1
Polezzo, S.2
Bonacic-Koutecky, V.3
Koutecky, J.4
-
12
-
-
0003231406
-
-
Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York
-
Rösch, N. In Cluster Models for Surface and Bulk Phenomena; Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York, 1992, p. 251, vol. 283.
-
(1992)
Cluster Models for Surface and Bulk Phenomena
, vol.283
, pp. 251
-
-
Rösch, N.1
-
13
-
-
84988090493
-
-
Jug, K.; Schluff, H.-P.; Kupka, H.; Iffert, R. J Comput Chem 1988, 9, 803.
-
(1988)
J Comput Chem
, vol.9
, pp. 803
-
-
Jug, K.1
Schluff, H.-P.2
Kupka, H.3
Iffert, R.4
-
15
-
-
0037085888
-
-
Jug, K.; Zimmermann, B.; Calaminici, P.; Köster, A. M. J Chem Phys 2002, 116, 4497.
-
(2002)
J Chem Phys
, vol.116
, pp. 4497
-
-
Jug, K.1
Zimmermann, B.2
Calaminici, P.3
Köster, A.M.4
-
17
-
-
36449002279
-
-
Burghgraef, H.; Jansen, A. P. J.; van Santen, R. A. J Chem Phys 1994, 101, 11012.
-
(1994)
J Chem Phys
, vol.101
, pp. 11012
-
-
Burghgraef, H.1
Jansen, A.P.J.2
Van Santen, R.A.3
-
21
-
-
0003231406
-
-
Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York
-
Siegbahn, P. E. M.; Nygren, M. A.; Wahlgren, U. In Cluster Models for Surface and Bulk Phenomena; Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York, 1992, p. 267, vol. 283.
-
(1992)
Cluster Models for Surface and Bulk Phenomena
, vol.283
, pp. 267
-
-
Siegbahn, P.E.M.1
Nygren, M.A.2
Wahlgren, U.3
-
23
-
-
0000854653
-
-
Hermann, K.; Bagus, P. S.; Nelin, C. J Phys Rev B 1987, 35, 9467.
-
(1987)
J Phys Rev B
, vol.35
, pp. 9467
-
-
Hermann, K.1
Bagus, P.S.2
Nelin, C.3
-
24
-
-
0000295366
-
-
Nelin, C. J.; Bagus, P. S.; Philpott, M. R. J Chem Phys 1987, 87, 2170.
-
(1987)
J Chem Phys
, vol.87
, pp. 2170
-
-
Nelin, C.J.1
Bagus, P.S.2
Philpott, M.R.3
-
25
-
-
0028385554
-
-
Ricart, J. M.; Rubio, J.; Illas, F.; Bagus, P. S. Surf Sci 1994, 304, 335.
-
(1994)
Surf Sci
, vol.304
, pp. 335
-
-
Ricart, J.M.1
Rubio, J.2
Illas, F.3
Bagus, P.S.4
-
30
-
-
0011108930
-
-
Pacchioni, G.; Illas, F.; Philpott, M. R.; Bagus, P. J Chem Phys 1991, 95, 4678.
-
(1991)
J Chem Phys
, vol.95
, pp. 4678
-
-
Pacchioni, G.1
Illas, F.2
Philpott, M.R.3
Bagus, P.4
-
31
-
-
0000749148
-
-
Upton, T.; Steven, P.; Madix, R. J. J Chem Phys 1988, 88, 3988.
-
(1988)
J Chem Phys
, vol.88
, pp. 3988
-
-
Upton, T.1
Steven, P.2
Madix, R.J.3
-
32
-
-
84987098009
-
-
Pacchioni, G.; Bagus, P. S.; Philpott, M. R.; Nelin, C. J. Int J Quantum Chem 1990, 38, 675.
-
(1990)
Int J Quantum Chem
, vol.38
, pp. 675
-
-
Pacchioni, G.1
Bagus, P.S.2
Philpott, M.R.3
Nelin, C.J.4
-
33
-
-
36549095723
-
-
Bagus, P. S.; Hermann, K.; Bauschlicher, C. W. J Chem Phys 1984, 81, 1966.
-
(1984)
J Chem Phys
, vol.81
, pp. 1966
-
-
Bagus, P.S.1
Hermann, K.2
Bauschlicher, C.W.3
-
36
-
-
0000912529
-
-
Sellers, H.; Ulman, A.; Shnidman, Y.; Eilers, J. E. J Am Chem Soc 1993, 115, 9389.
-
(1993)
J Am Chem Soc
, vol.115
, pp. 9389
-
-
Sellers, H.1
Ulman, A.2
Shnidman, Y.3
Eilers, J.E.4
-
40
-
-
0000847084
-
-
Feyereisen, M.; Gutowski, M.; Simons, J.; Almlöf, J. J Chem Phys 1992, 96, 2926.
-
(1992)
J Chem Phys
, vol.96
, pp. 2926
-
-
Feyereisen, M.1
Gutowski, M.2
Simons, J.3
Almlöf, J.4
-
41
-
-
0001644359
-
-
Käser, M.; Almlöf, J.; Scuseria, G. E. Chem Phys Lett 1991, 181, 497.
-
(1991)
Chem Phys Lett
, vol.181
, pp. 497
-
-
Käser, M.1
Almlöf, J.2
Scuseria, G.E.3
-
46
-
-
85045825053
-
-
Zhang, B. L.; Wang, C. Z.; Ho, K. M. J Chem Phys 1992, 96, 7183.
-
(1992)
J Chem Phys
, vol.96
, pp. 7183
-
-
Zhang, B.L.1
Wang, C.Z.2
Ho, K.M.3
-
48
-
-
11944254967
-
-
Bakowies, D.; Bühl, M.; Thiel, W. J Am Chem Soc 1995, 117, 10113.
-
(1995)
J Am Chem Soc
, vol.117
, pp. 10113
-
-
Bakowies, D.1
Bühl, M.2
Thiel, W.3
-
55
-
-
3342879273
-
-
Jelski, D. A.; Wu, Z. C.; George, T. F. Chem Phys Lett 1988, 150, 447.
-
(1988)
Chem Phys Lett
, vol.150
, pp. 447
-
-
Jelski, D.A.1
Wu, Z.C.2
George, T.F.3
-
58
-
-
0000394576
-
-
Jelski, D. A.; Swift, B. L.; Rautala, T. T.; Xia, X.; George, T. F. J Chem Phys 1991, 95, 8552.
-
(1991)
J Chem Phys
, vol.95
, pp. 8552
-
-
Jelski, D.A.1
Swift, B.L.2
Rautala, T.T.3
Xia, X.4
George, T.F.5
-
63
-
-
0001355773
-
-
Piqueras, M. C.; Crespo, R.; Orti, E.; Tomás, D. Chem Phys Lett 1993, 213, 509.
-
(1993)
Chem Phys Lett
, vol.213
, pp. 509
-
-
Piqueras, M.C.1
Crespo, R.2
Orti, E.3
Tomás, D.4
-
65
-
-
0037462367
-
-
Li, B. X.; Cao, P. L.; Que, D. L. J Mol Struct (Theochem) 2003, 620, 189.
-
(2003)
J Mol Struct (Theochem)
, vol.620
, pp. 189
-
-
Li, B.X.1
Cao, P.L.2
Que, D.L.3
-
67
-
-
0038369148
-
-
Chen, Z.; Jiao, H.; Seifert, G.; Horn, A. H. C.; Yu, D.; Clark, T.; Thiel, W.; Schleyer, P. v. R. J Comput Chern 2003, 24, 948.
-
(2003)
J Comput Chern
, vol.24
, pp. 948
-
-
Chen, Z.1
Jiao, H.2
Seifert, G.3
Horn, A.H.C.4
Yu, D.5
Clark, T.6
Thiel, W.7
Schleyer, P.V.R.8
-
69
-
-
3042687229
-
-
Nair, N. N.; Bredow, T.; Jug, K. J Comput Chem 2004, 25, 1255.
-
(2004)
J Comput Chem
, vol.25
, pp. 1255
-
-
Nair, N.N.1
Bredow, T.2
Jug, K.3
-
71
-
-
36449007719
-
-
Weis, P.; Ochsenfeld, C.; Ahlrichs, R.; Kappes, M. J Chem Phys 1992, 97, 2553.
-
(1992)
J Chem Phys
, vol.97
, pp. 2553
-
-
Weis, P.1
Ochsenfeld, C.2
Ahlrichs, R.3
Kappes, M.4
-
73
-
-
0027606832
-
-
Jug, K.; Geudtner, G.; Bredow, T. J Mol Catal 1993, 82, 171.
-
(1993)
J Mol Catal
, vol.82
, pp. 171
-
-
Jug, K.1
Geudtner, G.2
Bredow, T.3
-
78
-
-
0345582906
-
-
Krack, M.; Bredow, T.; Jug, K. Chem Phys Lett 1995, 237, 250.
-
(1995)
Chem Phys Lett
, vol.237
, pp. 250
-
-
Krack, M.1
Bredow, T.2
Jug, K.3
-
79
-
-
4244191821
-
-
Jug, K.; Krack, M.; Nolte, H.-J. Chem Phys Lett 1991, 184, 209.
-
(1991)
Chem Phys Lett
, vol.184
, pp. 209
-
-
Jug, K.1
Krack, M.2
Nolte, H.-J.3
-
80
-
-
4444369878
-
-
Murray, J. S.; Sen, K., Eds.; Elsevier: Amsterdam
-
Krack, M.; Jug, K. In Molecular Electrostatic Potentials: Concepts and Applications, Theoretical and Computational Chemistry; Murray, J. S.; Sen, K., Eds.; Elsevier: Amsterdam, 1996, p. 297, vol. 3.
-
(1996)
Molecular Electrostatic Potentials: Concepts and Applications, Theoretical and Computational Chemistry
, vol.3
, pp. 297
-
-
Krack, M.1
Jug, K.2
-
81
-
-
0019610538
-
-
Redondo, A.; Goddard, W. A., III; Swarts, C. A.; McGill, T. C. J Vac Sci Technol 1981, 19, 498.
-
(1981)
J Vac Sci Technol
, vol.19
, pp. 498
-
-
Redondo, A.1
Goddard III, W.A.2
Swarts, C.A.3
McGill, T.C.4
-
83
-
-
0002417777
-
-
Zhanpeisov, N. U.; Bredow, T.; Jug, K. Catal Lett 1996, 39, 111.
-
(1996)
Catal Lett
, vol.39
, pp. 111
-
-
Zhanpeisov, N.U.1
Bredow, T.2
Jug, K.3
-
85
-
-
0000733658
-
-
Yang, H.; Caves, T. C.; Whitten, J. L.; Huntley, D. R. J Am Chem Soc 1994, 116, 8200.
-
(1994)
J Am Chem Soc
, vol.116
, pp. 8200
-
-
Yang, H.1
Caves, T.C.2
Whitten, J.L.3
Huntley, D.R.4
-
87
-
-
0003631340
-
-
Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York
-
Whitten, J. L. In Cluster Models for Surface and Bulk Phenomena; Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York, 1992, p. 375, vol. 283.
-
(1992)
Cluster Models for Surface and Bulk Phenomena
, vol.283
, pp. 375
-
-
Whitten, J.L.1
-
91
-
-
0000340066
-
-
Nakatsuji, H.; Nakai, H.; Fukunishi, Y. J Chem Phys 1991, 95, 640.
-
(1991)
J Chem Phys
, vol.95
, pp. 640
-
-
Nakatsuji, H.1
Nakai, H.2
Fukunishi, Y.3
-
96
-
-
0001113251
-
-
Pisani, C.; Dovesi, R.: Carosso, P. Phys Rev 1979, 20, 5345.
-
(1979)
Phys Rev
, vol.20
, pp. 5345
-
-
Pisani, C.1
Dovesi, R.2
Carosso, P.3
-
97
-
-
36549099679
-
-
Pisani, C.; Dovesi, R.; Nada, R.; Kantorovich, L. N. J Chem Phys 1990, 92, 7448.
-
(1990)
J Chem Phys
, vol.92
, pp. 7448
-
-
Pisani, C.1
Dovesi, R.2
Nada, R.3
Kantorovich, L.N.4
-
99
-
-
4043066740
-
-
Krüger, S.; Birkenheuer, U.; Rösch, N. J Electron Spectrosc Rel Phen 1994, 69, 31.
-
(1994)
J Electron Spectrosc Rel Phen
, vol.69
, pp. 31
-
-
Krüger, S.1
Birkenheuer, U.2
Rösch, N.3
-
100
-
-
0000257605
-
-
Govind, N.; Wang, Y. A.; Carter, E. A. J Chem Phys 1999, 110, 7677.
-
(1999)
J Chem Phys
, vol.110
, pp. 7677
-
-
Govind, N.1
Wang, Y.A.2
Carter, E.A.3
-
101
-
-
0000025761
-
-
Govind, N.; Wang, Y. A.; da Selva, J. R.; Carter, E. A. Chem Phys Lett 1998, 295, 129.
-
(1998)
Chem Phys Lett
, vol.295
, pp. 129
-
-
Govind, N.1
Wang, Y.A.2
Da Selva, J.R.3
Carter, E.A.4
-
102
-
-
0000833138
-
-
Abarenkov, I. V.; Bulatov, V. L.; Godby, R.; Heine, V.; Payne, M. C.; Souchko, P. V.; Titov, A. V.; Tupitsyn, I.I. Phys Rev B 1997, 56, 1743.
-
(1997)
Phys Rev B
, vol.56
, pp. 1743
-
-
Abarenkov, I.V.1
Bulatov, V.L.2
Godby, R.3
Heine, V.4
Payne, M.C.5
Souchko, P.V.6
Titov, A.V.7
Tupitsyn, I.I.8
-
103
-
-
0001181588
-
-
Gutdeutsch, U.; Birkenheuer, U.; Krüger, S.; Rösch, N. J Chem Phys 1997, 106, 6020.
-
(1997)
J Chem Phys
, vol.106
, pp. 6020
-
-
Gutdeutsch, U.1
Birkenheuer, U.2
Krüger, S.3
Rösch, N.4
-
105
-
-
84990666903
-
-
Pacchioni, G.; Cogliandro, G.; Bagus, P. S. Int J Quantum Chem 1992, 42, 1115.
-
(1992)
Int J Quantum Chem
, vol.42
, pp. 1115
-
-
Pacchioni, G.1
Cogliandro, G.2
Bagus, P.S.3
-
107
-
-
36549091907
-
-
Huzinaga, S.; Seijo, L.; Barandiaran, Z.; Klobukowski, M. J Chem Phys 1987, 86, 2132.
-
(1987)
J Chem Phys
, vol.86
, pp. 2132
-
-
Huzinaga, S.1
Seijo, L.2
Barandiaran, Z.3
Klobukowski, M.4
-
109
-
-
0343786288
-
-
Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York
-
Barandiaran, Z.; Seijo, L. In Cluster Models for Surface and Bulk Phenomena; Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York, 1992, p. 565, vol. 283.
-
(1992)
Cluster Models for Surface and Bulk Phenomena
, vol.283
, pp. 565
-
-
Barandiaran, Z.1
Seijo, L.2
-
111
-
-
0000851072
-
-
Bredow, T.; Geudtner, G.; Jug, K. J Chem Phys 1996, 105, 6395.
-
(1996)
J Chem Phys
, vol.105
, pp. 6395
-
-
Bredow, T.1
Geudtner, G.2
Jug, K.3
-
112
-
-
0037040030
-
-
Braithwaite, J. S.; Sushko, P. V.; Wright, K.; Catlow, C. R. A. J Chem Phys 2002, 116, 2628.
-
(2002)
J Chem Phys
, vol.116
, pp. 2628
-
-
Braithwaite, J.S.1
Sushko, P.V.2
Wright, K.3
Catlow, C.R.A.4
-
113
-
-
0035505796
-
-
Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K.; Birkenheuer, U.; Rösch, N. J Chem Phys 2001, 115, 8157.
-
(2001)
J Chem Phys
, vol.115
, pp. 8157
-
-
Nasluzov, V.A.1
Rivanenkov, V.V.2
Gordienko, A.B.3
Neyman, K.4
Birkenheuer, U.5
Rösch, N.6
-
114
-
-
0242391123
-
-
Sherwood, P.; de Vries, A. H.; Guest, M. F., et al. J Mol Struct (Theochem) 2003, 632, 1.
-
(2003)
J Mol Struct (Theochem)
, vol.632
, pp. 1
-
-
Sherwood, P.1
De Vries, A.H.2
Guest, M.F.3
-
115
-
-
0346904024
-
-
French, S. A.; Sokol, A. A.; Bromley, S. T.; Catlow, C. R. A.; Sherwood, P. Top Catal 2003, 24, 161.
-
(2003)
Top Catal
, vol.24
, pp. 161
-
-
French, S.A.1
Sokol, A.A.2
Bromley, S.T.3
Catlow, C.R.A.4
Sherwood, P.5
-
117
-
-
0346626228
-
-
Del Re, G.; Ladik, J.; Biczó, G. Phys Rev 1967, 155, 997.
-
(1967)
Phys Rev
, vol.155
, pp. 997
-
-
Del Re, G.1
Ladik, J.2
Biczó, G.3
-
118
-
-
84995188766
-
-
André, J. M.; Gouverneur, L.; Leroy, G. Int J Quantum Chem 1967, 1, 451.
-
(1967)
Int J Quantum Chem
, vol.1
, pp. 451
-
-
André, J.M.1
Gouverneur, L.2
Leroy, G.3
-
129
-
-
25744464188
-
-
Bennett, A. J.; McCarroll, B.; Messmer, R. P. Phys Rev B 1971, 3, 1397.
-
(1971)
Phys Rev B
, vol.3
, pp. 1397
-
-
Bennett, A.J.1
McCarroll, B.2
Messmer, R.P.3
-
135
-
-
0016974562
-
-
Evarestov, R. A.; Petrashen, M. I.; Ledovskaya, E. M. Phys Stat Sol (b) 1976, 76, 377.
-
(1976)
Phys Stat Sol (B)
, vol.76
, pp. 377
-
-
Evarestov, R.A.1
Petrashen, M.I.2
Ledovskaya, E.M.3
-
137
-
-
3943076270
-
-
Deák, P.; Kazsoki, J.; Giber, J. Phys Rev B 1978, 66, 395.
-
(1978)
Phys Rev B
, vol.66
, pp. 395
-
-
Deák, P.1
Kazsoki, J.2
Giber, J.3
-
145
-
-
0001578818
-
-
Miró, J.; Deák, P.; Ewels, C. P.; Jones, P. J. Phys Condens Matter 1997, 9, 9555.
-
(1997)
Phys Condens Matter
, vol.9
, pp. 9555
-
-
Miró, J.1
Deák, P.2
Ewels, C.P.3
Jones, P.J.4
-
146
-
-
0001449229
-
-
Noga, J.; Banacký, P.; Biskupic, S.; Boca, R.; Pelikan, P.; Svrcek, M.; Zajac, A. J Comput Chem 1999, 20, 253.
-
(1999)
J Comput Chem
, vol.20
, pp. 253
-
-
Noga, J.1
Banacký, P.2
Biskupic, S.3
Boca, R.4
Pelikan, P.5
Svrcek, M.6
Zajac, A.7
-
147
-
-
0000189287
-
-
Zajac, A.; Pelikan, P.; Noga, J.; Banacky, P.; Biskupic, S.; Svrcek, M. J. Phys Chem B 2000, 104, 1708.
-
(2000)
Phys Chem B
, vol.104
, pp. 1708
-
-
Zajac, A.1
Pelikan, P.2
Noga, J.3
Banacky, P.4
Biskupic, S.5
Svrcek, M.J.6
-
148
-
-
0001828706
-
-
Bredow, T.; Geudtner, G.; Jug, K. J. Comput Chem 2001, 22, 89.
-
(2001)
Comput Chem
, vol.22
, pp. 89
-
-
Bredow, T.1
Geudtner, G.2
Jug, K.J.3
-
150
-
-
0002611107
-
-
Ragué Schleyer, P.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: New York
-
Jug, K.; Bredow, T. In Encyclopedia of Computational Chemistry; Ragué Schleyer, P.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: New York, 1998. p. 2599, vol. 4.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.4
, pp. 2599
-
-
Jug, K.1
Bredow, T.2
-
151
-
-
0001508537
-
-
Wolf, D.; Keblinski, P.; Phillpot, S. R.; Eggebrecht, J. J Chem Phys 1999, 110, 8254.
-
(1999)
J Chem Phys
, vol.110
, pp. 8254
-
-
Wolf, D.1
Keblinski, P.2
Phillpot, S.R.3
Eggebrecht, J.4
-
153
-
-
0037157305
-
-
Janetzko, F.; Bredow, T.; Jug, K. J Chem Phys 2002, 116, 8994.
-
(2002)
J Chem Phys
, vol.116
, pp. 8994
-
-
Janetzko, F.1
Bredow, T.2
Jug, K.3
-
159
-
-
0001626212
-
-
Fraser, L. M.; Foulkes, W. M. C.; Rajagopal, G.; Needs, R. J.; Kenny, S. D.; Williamson, A. J. Phys Rev B 1996, 53, 1814.
-
(1996)
Phys Rev B
, vol.53
, pp. 1814
-
-
Fraser, L.M.1
Foulkes, W.M.C.2
Rajagopal, G.3
Needs, R.J.4
Kenny, S.D.5
Williamson, A.J.6
-
160
-
-
0000196498
-
-
Williamson, A. J.; Rajagopal, G.; Needs, R. J.; Fraser, L. M.; Foulkes, W. M. C.; Wang, Y.; Chou, M.-Y. Phys Rev B 1997, 55, R4851.
-
(1997)
Phys Rev B
, vol.55
-
-
Williamson, A.J.1
Rajagopal, G.2
Needs, R.J.3
Fraser, L.M.4
Foulkes, W.M.C.5
Wang, Y.6
Chou, M.-Y.7
-
161
-
-
0001149944
-
-
Challacombe, M.; White, C.; Head-Gordon, M. J Chem Phys 1997, 107, 10131.
-
(1997)
J Chem Phys
, vol.107
, pp. 10131
-
-
Challacombe, M.1
White, C.2
Head-Gordon, M.3
-
166
-
-
0003867643
-
-
University of Turin: Turin, Italy
-
Saunders, V. R.; Dovesi, R.; Roetti, C.; Causà, M.; Harrison, N. M.; Orlando, R.; Zicovich-Wilson, C. M. CRYSTAL98 1.0 user's manual; University of Turin: Turin, Italy, 1998.
-
(1998)
CRYSTAL98 1.0 User's Manual
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Causà, M.4
Harrison, N.M.5
Orlando, R.6
Zicovich-Wilson, C.M.7
-
168
-
-
0034350227
-
-
Bredow, T.; Evarestov, R. A.; Jug, K. Phys Stat Sol (b) 2000, 222, 495.
-
(2000)
Phys Stat Sol (B)
, vol.222
, pp. 495
-
-
Bredow, T.1
Evarestov, R.A.2
Jug, K.3
-
170
-
-
0037301701
-
-
Evarestov, R. A.; Piskunov, S.; Kotomin, E. A.; Borstel, G. Phys Rev B 2003, 67, 064101.
-
(2003)
Phys Rev B
, vol.67
, pp. 064101
-
-
Evarestov, R.A.1
Piskunov, S.2
Kotomin, E.A.3
Borstel, G.4
-
171
-
-
84987067994
-
-
Evarestov, R. A.; Petrashen, M. I.; Ledovskaya, E. M. Phys Stat Sol (b) 1975, 68, 453.
-
(1975)
Phys Stat Sol (B)
, vol.68
, pp. 453
-
-
Evarestov, R.A.1
Petrashen, M.I.2
Ledovskaya, E.M.3
-
179
-
-
0000906711
-
-
Smith, P. V.; Szymanski, J. E.; Matthew, J. A. D. J Phys C Solid State Phys 1985, 18, 3157.
-
(1985)
J Phys C Solid State Phys
, vol.18
, pp. 3157
-
-
Smith, P.V.1
Szymanski, J.E.2
Matthew, J.A.D.3
-
181
-
-
84987058868
-
-
Stefanovich, E.; Shidlovskaya, E.; Shluger, A.; Zakharov, M. Phys Stat Sol (b) 1990, 160, 529.
-
(1990)
Phys Stat Sol (B)
, vol.160
, pp. 529
-
-
Stefanovich, E.1
Shidlovskaya, E.2
Shluger, A.3
Zakharov, M.4
-
182
-
-
0003231406
-
-
NATO ASI Series B; Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York
-
Poredda, A.; Lovchikov, V. A.; Jug, K. In Cluster Models for Surface and Bulk Phenomena, NATO ASI Series B; Pacchioni, G.; Bagus, P. S.; Parmigiani, F., Eds.; NATO ASI Series; Plenum: New York, 1992, p. 641, vol. 283.
-
(1992)
Cluster Models for Surface and Bulk Phenomena
, vol.283
, pp. 641
-
-
Poredda, A.1
Lovchikov, V.A.2
Jug, K.3
-
192
-
-
84987100889
-
-
Pisani, C.; Aprà, E.; Causà, M. Int J Quantum Chem 1990, 38, 395.
-
(1990)
Int J Quantum Chem
, vol.38
, pp. 395
-
-
Pisani, C.1
Aprà, E.2
Causà, M.3
-
197
-
-
0003867643
-
-
University of Turin: Turin, Italy
-
Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I. J.; D'Arco, Ph.; Llunell, M. CRYSTAL2003 1.0 User's Manual; University of Turin: Turin, Italy, 2003.
-
(2003)
CRYSTAL2003 1.0 User's Manual
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Harrison, N.M.6
Doll, K.7
Civalleri, B.8
Bush, I.J.9
D'Arco, P.10
Llunell, M.11
-
198
-
-
0002331675
-
-
Clementi, E., Ed.; Caligari, STEP
-
André, J. M.; Mosley, D. H.; Champagne, B.; Delhalle, J.; Fripiat, J. G.; Brédas, J. L.; Vanderveken, D. J.; Vercauteren, D. P. In METECC-94, Methods and Techniques in Computational Chemistry; Clementi, E., Ed.; Caligari, STEP, 1993, p. 423, vol. B.
-
(1993)
METECC-94, Methods and Techniques in Computational Chemistry
, vol.B
, pp. 423
-
-
André, J.M.1
Mosley, D.H.2
Champagne, B.3
Delhalle, J.4
Fripiat, J.G.5
Brédas, J.L.6
Vanderveken, D.J.7
Vercauteren, D.P.8
-
199
-
-
0002985716
-
-
Hu, A.; Otto, P.; Ladik, J. Chem Phys Lett 1998, 293, 277.
-
(1998)
Chem Phys Lett
, vol.293
, pp. 277
-
-
Hu, A.1
Otto, P.2
Ladik, J.3
-
200
-
-
0003665956
-
-
Hirata, S.; Tasumi, M.; Torii, H.; Iwata, S.; Head-Gordon, M.; Bartlett, R. J. POLYMER version 1.0, 1999.
-
(1999)
POLYMER Version 1.0
-
-
Hirata, S.1
Tasumi, M.2
Torii, H.3
Iwata, S.4
Head-Gordon, M.5
Bartlett, R.J.6
-
201
-
-
0035932844
-
-
Tobita, M.; Hirata, S.; Bartlett, R. J. J Chem Phys 2001, 114, 9130.
-
(2001)
J Chem Phys
, vol.114
, pp. 9130
-
-
Tobita, M.1
Hirata, S.2
Bartlett, R.J.3
-
202
-
-
0034228622
-
-
Kirtman, B.; Gu, F. L.; Bishop, D. M. J Chem Phys 2000, 113, 1294.
-
(2000)
J Chem Phys
, vol.113
, pp. 1294
-
-
Kirtman, B.1
Gu, F.L.2
Bishop, D.M.3
-
203
-
-
0004323437
-
-
Department of Chemistry, University of Ottawa, Canada
-
Gu, F. L. PERIODIC Program Package, Department of Chemistry, University of Ottawa, Canada.
-
PERIODIC Program Package
-
-
Gu, F.L.1
-
204
-
-
0036639911
-
-
Gu, F. L.; Aoki, Y.; Bishop, D. M. J Chem Phys 2002, 117, 385.
-
(2002)
J Chem Phys
, vol.117
, pp. 385
-
-
Gu, F.L.1
Aoki, Y.2
Bishop, D.M.3
-
205
-
-
0037202604
-
-
Jacquemin, D.; Champagne, B.; André, J.-M.; Deumens, E.; Öhrn, Y. J Comput Chem 2002, 23, 1430.
-
(2002)
J Comput Chem
, vol.23
, pp. 1430
-
-
Jacquemin, D.1
Champagne, B.2
André, J.-M.3
Deumens, E.4
Öhrn, Y.5
-
207
-
-
0033244020
-
-
Veryazov, V. A.; Leko, A. V.; Evarestov, R. A. Phys Solid State 1999, 41, 1286.
-
(1999)
Phys Solid State
, vol.41
, pp. 1286
-
-
Veryazov, V.A.1
Leko, A.V.2
Evarestov, R.A.3
-
208
-
-
0035458081
-
-
Evarestov, R. A.; Bredow, T.; Jug, K. Phys Solid State 2001, 43, 1774.
-
(2001)
Phys Solid State
, vol.43
, pp. 1774
-
-
Evarestov, R.A.1
Bredow, T.2
Jug, K.3
-
213
-
-
0001027957
-
-
Civalleri, B.; D'Arco, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Chem Phys Lett 2001, 348, 131.
-
(2001)
Chem Phys Lett
, vol.348
, pp. 131
-
-
Civalleri, B.1
D'Arco, P.2
Orlando, R.3
Saunders, V.R.4
Dovesi, R.5
-
214
-
-
0037396642
-
-
Tobita, M.; Hirata, S.; Bartlett, R. J. J Chem Phys 2003, 118, 5776.
-
(2003)
J Chem Phys
, vol.118
, pp. 5776
-
-
Tobita, M.1
Hirata, S.2
Bartlett, R.J.3
-
215
-
-
0037255208
-
-
Jacquemin, D.; André, J.-M.; Champagne, B. J Chem Phys 2003, 118, 373.
-
(2003)
J Chem Phys
, vol.118
, pp. 373
-
-
Jacquemin, D.1
André, J.-M.2
Champagne, B.3
-
216
-
-
0035883560
-
-
Baranek, P.; Zicovich-Wilson, C. M.; Roetti, C.; Orlando, R.; Dovesi, R. Phys Rev B 2001, 64, 125102.
-
(2001)
Phys Rev B
, vol.64
, pp. 125102
-
-
Baranek, P.1
Zicovich-Wilson, C.M.2
Roetti, C.3
Orlando, R.4
Dovesi, R.5
-
217
-
-
50849139951
-
-
Smirnov, V. P.; Evarestov, R. A.; Usvyat, D. E. Int J Quantum Chem 2002, 88, 642.
-
(2002)
Int J Quantum Chem
, vol.88
, pp. 642
-
-
Smirnov, V.P.1
Evarestov, R.A.2
Usvyat, D.E.3
-
219
-
-
0035581275
-
-
Ayala, P. Y.; Kudin, K. N.; Scuseria, G. E. J Chem Phys 2001, 115, 9698.
-
(2001)
J Chem Phys
, vol.115
, pp. 9698
-
-
Ayala, P.Y.1
Kudin, K.N.2
Scuseria, G.E.3
-
220
-
-
0344012543
-
-
Palting, P.; Letelier, J. R.; Chiu, Y. N. Int J Quantum Chem 2004, 96, 56.
-
(2004)
Int J Quantum Chem
, vol.96
, pp. 56
-
-
Palting, P.1
Letelier, J.R.2
Chiu, Y.N.3
-
221
-
-
4444328781
-
-
Schlüter, M.; Chelikowsky, J. R.; Louie, S. G.; Cohen, M. L. Phys Rev Lett 1975, 34, 1385.
-
(1975)
Phys Rev Lett
, vol.34
, pp. 1385
-
-
Schlüter, M.1
Chelikowsky, J.R.2
Louie, S.G.3
Cohen, M.L.4
-
222
-
-
0000308224
-
-
Louie, S. G.; Schlüter, M.; Chelikowsky, J. R.; Cohen, M. L. Phys Rev B 1976, 13, 1654.
-
(1976)
Phys Rev B
, vol.13
, pp. 1654
-
-
Louie, S.G.1
Schlüter, M.2
Chelikowsky, J.R.3
Cohen, M.L.4
-
224
-
-
11944256577
-
-
Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev Mod Phys 1992, 64, 1045.
-
(1992)
Rev Mod Phys
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
229
-
-
0000619518
-
-
Segall, M. D.; Shah, R.; Pickard, C. J.; Payne, M. C. Phys Rev B 1996, 54. 16317.
-
(1996)
Phys Rev B
, vol.54
, pp. 16317
-
-
Segall, M.D.1
Shah, R.2
Pickard, C.J.3
Payne, M.C.4
-
230
-
-
0037171005
-
-
Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. Phys Condens Matter 2002, 14, 2717.
-
(2002)
Phys Condens Matter
, vol.14
, pp. 2717
-
-
Segall, M.D.1
Lindan, P.J.D.2
Probert, M.J.3
Pickard, C.J.4
Hasnip, P.J.5
Clark, S.J.6
Payne, M.C.7
-
231
-
-
35949018705
-
-
Wimmer, E.; Krakauer, H.; Weinert, M.; Freeman, A. J. Phys Rev B 1981, 24, 864.
-
(1981)
Phys Rev B
, vol.24
, pp. 864
-
-
Wimmer, E.1
Krakauer, H.2
Weinert, M.3
Freeman, A.J.4
-
234
-
-
0003417613
-
-
Tech. Universität: Wien, Austria
-
Blaha, P.; Schwarz, K.; Luitz, J. WIEN97, A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties; Tech. Universität: Wien, Austria, 1999.
-
(1999)
WIEN97, A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties
-
-
Blaha, P.1
Schwarz, K.2
Luitz, J.3
-
235
-
-
0035891410
-
-
Madsen, G. K. H.; Blaha, P.; Schwarz, K.; Sjöstedt, E.; Nordström, L. Phys Rev B 2001, 64, 195134.
-
(2001)
Phys Rev B
, vol.64
, pp. 195134
-
-
Madsen, G.K.H.1
Blaha, P.2
Schwarz, K.3
Sjöstedt, E.4
Nordström, L.5
-
236
-
-
0000620023
-
-
Lippert, G.; Hutter, J.; Parrinello, M. Mol Phys 1997, 92, 477.
-
(1997)
Mol Phys
, vol.92
, pp. 477
-
-
Lippert, G.1
Hutter, J.2
Parrinello, M.3
-
239
-
-
0038470927
-
-
Sjöstedt, E.; Nordström, L.; Singh, D. J. Solid State Commun 2000, 114, 15.
-
(2000)
Solid State Commun
, vol.114
, pp. 15
-
-
Sjöstedt, E.1
Nordström, L.2
Singh, D.J.3
-
242
-
-
0036849833
-
-
Thonhauser, T.; Ambrosch-Draxl, C.; Singh, D. J. Solid State Commun 2002, 124, 275.
-
(2002)
Solid State Commun
, vol.124
, pp. 275
-
-
Thonhauser, T.1
Ambrosch-Draxl, C.2
Singh, D.J.3
-
243
-
-
4243520566
-
-
Skylaris, C.-K.; Mostofi, A. A.; Haynes, P. D.; Diéguez, O.; Payne, M. C. Phys Rev B 2002, 66, 035119.
-
(2002)
Phys Rev B
, vol.66
, pp. 035119
-
-
Skylaris, C.-K.1
Mostofi, A.A.2
Haynes, P.D.3
Diéguez, O.4
Payne, M.C.5
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