-
4
-
-
0025698860
-
-
Anderson, M. W.; Klinowski, J. J. Chem. Soc., Faraday Trans. 1990, 112, 10.
-
(1990)
J. Chem. Soc., Faraday Trans.
, vol.112
, pp. 10
-
-
Anderson, M.W.1
Klinowski, J.2
-
5
-
-
0038512797
-
-
Murray, D. K.; Chang, J.-W.; Haw, J. F. J. Am. Chem. Soc. 1993, 118, 4732.
-
(1993)
J. Am. Chem. Soc.
, vol.118
, pp. 4732
-
-
Murray, D.K.1
Chang, J.-W.2
Haw, J.F.3
-
7
-
-
37049092518
-
-
Ono, Y.; Mori, T. J. Chem. Soc., Faraday Trans. 1981, 77, 2209.
-
(1981)
J. Chem. Soc., Faraday Trans.
, vol.77
, pp. 2209
-
-
Ono, Y.1
Mori, T.2
-
13
-
-
0001253914
-
-
Shah, R.; Gale, J. D.; Payne, M. C. J. Phys. Chem. 1997, B101, 4787.
-
(1997)
J. Phys. Chem.
, vol.B101
, pp. 4787
-
-
Shah, R.1
Gale, J.D.2
Payne, M.C.3
-
17
-
-
0012177843
-
-
Greatbank, S. P.; Hillier, I. H.; Burton, N. A.; Sherwood, P. J. Chem. Phys. 1996, 105, 3770.
-
(1996)
Chem. Phys.
, vol.105
, pp. 3770
-
-
Greatbank, S.P.1
Hillier, I.H.2
Burton, N.A.3
Sherwood, P.J.4
-
18
-
-
0000263288
-
-
Shah, R. et al. Science 1996, B271, 1395.
-
(1996)
Science
, vol.B271
, pp. 1395
-
-
Shah, R.1
-
20
-
-
33748241410
-
-
Nusterer, E.; Blöchl, P. E.; Schwarz, K. Angew. Chem., Int. Ed. Engl. 1996, 35, 175.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 175
-
-
Nusterer, E.1
Blöchl, P.E.2
Schwarz, K.3
-
28
-
-
24444449143
-
-
van Konigsveld, H.; van Bekkum, H.; Jansen, J. C. Acta Crystallogr. 1987, B43, 127. Note that we use the orthorhombic structure that is more appropriate at room temperature than the low-temperature monoclinic form.
-
(1987)
Acta Crystallogr.
, vol.B43
, pp. 127
-
-
Van Konigsveld, H.1
Van Bekkum, H.2
Jansen, J.C.3
-
32
-
-
2442744206
-
-
Thesis 1995, University of Cambridge, UK
-
Lee, M.-H. Thesis 1995, University of Cambridge, UK.
-
-
-
Lee, M.-H.1
-
34
-
-
0000625523
-
-
The algorithm is closely related to the conjugate-gradient algorithms described in: Štich, I. et al. Phys. Rev. 1989, B39, 4997; Gillan, M. J. J. Phys. Condens. Matter 1989, 1, 689.
-
(1989)
Phys. Rev.
, vol.B39
, pp. 4997
-
-
Štich, I.1
-
35
-
-
24044469773
-
-
The algorithm is closely related to the conjugate-gradient algorithms described in: Štich, I. et al. Phys. Rev. 1989, B39, 4997; Gillan, M. J. J. Phys. Condens. Matter 1989, 1, 689.
-
(1989)
J. Phys. Condens. Matter
, vol.1
, pp. 689
-
-
Gillan, M.J.1
-
36
-
-
0026938185
-
-
We use parallel computing in the spirit described in: Clarke, L. J.; Štich, I.; Payne, M. C. Comput. Phys. Commun. 1992, 72, 14.
-
(1992)
Comput. Phys. Commun.
, vol.72
, pp. 14
-
-
Clarke, L.J.1
Štich, I.2
Payne, M.C.3
-
37
-
-
2442735054
-
-
ACS Symposium Series 721; Truhlar, D. G., Morokuma, K., Eds.; American Chemical Society: Washington, DC
-
Sandré, E.; Payne, M. C.; Štich, I.; Gale, J. D. In Transition State Modeling for Catalysis; ACS Symposium Series 721; Truhlar, D. G., Morokuma, K., Eds.; American Chemical Society: Washington, DC.
-
Transition State Modeling for Catalysis
-
-
Sandré, E.1
Payne, M.C.2
Štich, I.3
Gale, J.D.4
-
38
-
-
0030578068
-
-
A similar effect was observed for methanol in sodalite: Nusterer, E.; Blöchl, P. E.; Schwarz, K. Chem. Phys. Lett. 1996, 253, 448. Schwarz, K.; Nusterer, E.; Margl, P. Int. J. Quantum Chem. 1997, 61, 369.
-
(1996)
Chem. Phys. Lett.
, vol.253
, pp. 448
-
-
Nusterer, E.1
Blöchl, P.E.2
Schwarz, K.3
-
39
-
-
0000033793
-
-
A similar effect was observed for methanol in sodalite: Nusterer, E.; Blöchl, P. E.; Schwarz, K. Chem. Phys. Lett. 1996, 253, 448. Schwarz, K.; Nusterer, E.; Margl, P. Int. J. Quantum Chem. 1997, 61, 369.
-
(1997)
Int. J. Quantum Chem.
, vol.61
, pp. 369
-
-
Schwarz, K.1
Nusterer, E.2
Margl, P.3
-
40
-
-
0001421339
-
-
Pelmenshikov, A. G.; Morosi, G.; Gamba, A. J. Phys. Chem. 1992, 96, 2241.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 2241
-
-
Pelmenshikov, A.G.1
Morosi, G.2
Gamba, A.3
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