-
2
-
-
33751392171
-
-
M. Iwamoto, H. Yahiro, N. Mizuno, W. X. Zhang, Y. Mine, H. Furukawa and S. Kagawa, J. Phys. Chem., 1992, 96, 9360.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 9360
-
-
Iwamoto, M.1
Yahiro, H.2
Mizuno, N.3
Zhang, W.X.4
Mine, Y.5
Furukawa, H.6
Kagawa, S.7
-
4
-
-
0000225973
-
-
U. Fleischer, K. Kutzelnigg, A. Bleiber and J. Sauer, J. Am. Chem. Soc., 1993, 115, 7833.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7833
-
-
Fleischer, U.1
Kutzelnigg, K.2
Bleiber, A.3
Sauer, J.4
-
5
-
-
0000344243
-
-
L. A. Curtiss, H. Brand, J. B. Nicholas and L. E. Iton, Chem. Phys. Lett., 1991, 184, 215.
-
(1991)
Chem. Phys. Lett.
, vol.184
, pp. 215
-
-
Curtiss, L.A.1
Brand, H.2
Nicholas, J.B.3
Iton, L.E.4
-
6
-
-
33751391688
-
-
H. V. Brand, L. A. Curtiss and L. E. Iton, J. Phys. Chem., 1992, 96, 7725.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 7725
-
-
Brand, H.V.1
Curtiss, L.A.2
Iton, L.E.3
-
8
-
-
0028462655
-
-
E. H. Teunissen, C. Roetti, C. Pisani, A. J. H. de Man, A. J. P. Jansen, R. Orlando, R. A. van Santen and R. Dovesi, Model. Simul. Mater. Sci. Eng., 1994, 2, 921.
-
(1994)
Model. Simul. Mater. Sci. Eng.
, vol.2
, pp. 921
-
-
Teunissen, E.H.1
Roetti, C.2
Pisani, C.3
De Man, A.J.H.4
Jansen, A.J.P.5
Orlando, R.6
Van Santen, R.A.7
Dovesi, R.8
-
9
-
-
0030181006
-
-
R. Shah, J. D. Gale and M. C. Payne, J. Phys. Chem., 1996, 100, 11688.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 11688
-
-
Shah, R.1
Gale, J.D.2
Payne, M.C.3
-
10
-
-
84962367344
-
-
ed. K. B. Lipkowitz and D. B. Boyd, VCH, New York
-
J. Gao, in Reviews of Computational Chemistry, ed. K. B. Lipkowitz and D. B. Boyd, VCH, New York, 1995, vol. 7, p. 119.
-
(1995)
Reviews of Computational Chemistry
, vol.7
, pp. 119
-
-
Gao, J.1
-
11
-
-
84986513644
-
-
M. J. Field, P. A. Bash and M. Karplus, J. Comput. Chem., 1990, 11, 700.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
13
-
-
0001447427
-
-
S. P. Greatbanks, P. Sherwood and I. H. Hillier, J. Phys. Chem., 1994, 98, 8134.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 8134
-
-
Greatbanks, S.P.1
Sherwood, P.2
Hillier, I.H.3
-
15
-
-
11944254490
-
-
B. W. H. van Beest, G. J. Kramer and R. A. van Santen, Phys. Rev. Lett., 1990, 64, 1955.
-
(1990)
Phys. Rev. Lett.
, vol.64
, pp. 1955
-
-
Van Beest, B.W.H.1
Kramer, G.J.2
Van Santen, R.A.3
-
16
-
-
0001683694
-
-
K. P. Schröder, J. Sauer, M. Leslie, C. R. A. Catlow and J. M. Thomas, Chem. Phys. Lett., 1992, 188, 320.
-
(1992)
Chem. Phys. Lett.
, vol.188
, pp. 320
-
-
Schröder, K.P.1
Sauer, J.2
Leslie, M.3
Catlow, C.R.A.4
Thomas, J.M.5
-
17
-
-
0012177843
-
-
S. P. Greatbanks, I. H. Hillier, N. A. Burton and P. Sherwood, J. Chem. Phys., 1996, 150, 3770.
-
(1996)
J. Chem. Phys.
, vol.150
, pp. 3770
-
-
Greatbanks, S.P.1
Hillier, I.H.2
Burton, N.A.3
Sherwood, P.4
-
18
-
-
0000984873
-
-
S. P. Greatbanks, I. H. Hillier and P. Sherwood, J. Comput. Chem., 1997, 18, 562.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 562
-
-
Greatbanks, S.P.1
Hillier, I.H.2
Sherwood, P.3
-
19
-
-
2742520254
-
-
submitted
-
S. J. Collins, A. H. de Vries, P. Sherwood, S. P. Greatbanks and I. H. Hillier, J. Comput. Chem., submitted.
-
J. Comput. Chem.
-
-
Collins, S.J.1
De Vries, A.H.2
Sherwood, P.3
Greatbanks, S.P.4
Hillier, I.H.5
-
23
-
-
34250817103
-
-
A. D. Becke, J. Chem. Phys., 1993, 98, 1372; P. J. Stephens, F. J. Devlin, C. F. Chabalowski and M. J. Frisch, J. Phys. Chem., 1994, 98, 11623.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
24
-
-
33751157732
-
-
A. D. Becke, J. Chem. Phys., 1993, 98, 1372; P. J. Stephens, F. J. Devlin, C. F. Chabalowski and M. J. Frisch, J. Phys. Chem., 1994, 98, 11623.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
25
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, GAUSSIAN 94, Revision A.1, Gaussian Inc., Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94, Revision A.1
-
-
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.A.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.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
27
-
-
11744305193
-
-
K. Wolinski, J. F. Hilton and P. Pulay, J. Am. Chem. Soc., 1990, 112, 8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hilton, J.F.2
Pulay, P.3
-
28
-
-
26344435738
-
-
A. Schäfer, H. Horn and R. Ahlrichs, J. Chem. Phys., 1992, 97, 2571.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
29
-
-
0000371413
-
-
W. G. Schneider, H. J. Bernstein and J. A. Pople, J. Chem. Phys., 1958, 28, 601.
-
(1958)
J. Chem. Phys.
, vol.28
, pp. 601
-
-
Schneider, W.G.1
Bernstein, H.J.2
Pople, J.A.3
-
30
-
-
33751386259
-
-
J. B. Nicholas, F. R. Trouw, J. E. Mertz, L. E. Iton and A. J. Hopfinger, J. Phys. Chem., 1993, 97, 4149.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 4149
-
-
Nicholas, J.B.1
Trouw, F.R.2
Mertz, J.E.3
Iton, L.E.4
Hopfinger, A.J.5
-
31
-
-
0026820052
-
-
E. de Vos-Burghart, V. A. Verheij, H. van Bekkum and B. van de Graaf, Zeolites, 1992, 12, 183.
-
(1992)
Zeolites
, vol.12
, pp. 183
-
-
De Vos-Burghart, E.1
Verheij, V.A.2
Van Bekkum, H.3
Van De Graaf, B.4
-
32
-
-
2742518086
-
-
GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoeffel and P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I H. Hillier, P. J Knowles, V. Bonacic-Koutecky, W. von Niessen, A. P. Rendell, V. R. Saunders and A. J. Stone. The package was derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, vol. 1, Program QG01 (GAMESS) 1980.
-
(1980)
NRCC Software Catalog, Vol. 1, Program QG01 (GAMESS)
, vol.1
-
-
Dupuis, M.1
Spangler, D.2
Wendoloski, J.3
-
33
-
-
2742521314
-
-
DL POLY is a package of molecular simulation routines written by W. Smith and T. R. Forester, copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory, nr. Warrington, 1996
-
DL POLY is a package of molecular simulation routines written by W. Smith and T. R. Forester, copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory, nr. Warrington, 1996.
-
-
-
-
34
-
-
0003420603
-
-
ed. E. Clementi, ESCOM, Leiden
-
M. Dupuis, A. Farazdel, S. P. Karma and S. A. Maluendes, in MOTECC-90, ed. E. Clementi, ESCOM, Leiden, 1990, p. 277.
-
(1990)
MOTECC-90
, pp. 277
-
-
Dupuis, M.1
Farazdel, A.2
Karma, S.P.3
Maluendes, S.A.4
-
37
-
-
33748604539
-
-
S. A. Zygmunt, L. A. Curtiss, L. E. Iton and M. K. Erhardt, J. Phys. Chem., 1996, 100, 6663.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6663
-
-
Zygmunt, S.A.1
Curtiss, L.A.2
Iton, L.E.3
Erhardt, M.K.4
-
38
-
-
0348060522
-
-
J. Sauer, P. Ugliengo, E. Garrone and V. R. Saunders, Chem. Rev., 1994, 94, 2095.
-
(1994)
Chem. Rev.
, vol.94
, pp. 2095
-
-
Sauer, J.1
Ugliengo, P.2
Garrone, E.3
Saunders, V.R.4
-
39
-
-
33748616845
-
-
P. E. Sinclair and C. R. A. Catlow, J. Chem. Soc., Faraday Trans., 1997, 93, 333.
-
(1997)
J. Chem. Soc., Faraday Trans.
, vol.93
, pp. 333
-
-
Sinclair, P.E.1
Catlow, C.R.A.2
-
40
-
-
0024680168
-
-
A. Jentys, G. Warecka, M. Derewinski and J. Lercher, J. Phys. Chem., 1989, 93, 4837.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 4837
-
-
Jentys, A.1
Warecka, G.2
Derewinski, M.3
Lercher, J.4
-
42
-
-
0029277589
-
-
A. G. Pelmenschikov, J. H. M. C. van Wolput, J. Janchen and R. A. van Santen, J. Phys. Chem., 1995, 99, 3612.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 3612
-
-
Pelmenschikov, A.G.1
Van Wolput, J.H.M.C.2
Janchen, J.3
Van Santen, R.A.4
-
43
-
-
37049071448
-
-
M. Hunger, D. Freude and H. Pfeifer, J. Chem. Soc., Faraday Trans., 1991, 87, 657.
-
(1991)
J. Chem. Soc., Faraday Trans.
, vol.87
, pp. 657
-
-
Hunger, M.1
Freude, D.2
Pfeifer, H.3
-
44
-
-
0013574892
-
-
P. Batamack, C. Doremieux-Morin and J. Fraissard, J. Chim. Phys., 1992, 89, 423.
-
(1992)
J. Chim. Phys.
, vol.89
, pp. 423
-
-
Batamack, P.1
Doremieux-Morin, C.2
Fraissard, J.3
-
45
-
-
0000567466
-
-
P. Batamack, C. Doremeiux-Morin, J. Fraissard and D. Freude, J. Phys. Chem., 1991, 95, 3790.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 3790
-
-
Batamack, P.1
Doremeiux-Morin, C.2
Fraissard, J.3
Freude, D.4
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