-
2
-
-
0016917427
-
-
S. L. Meisel, J. P. McCullogh, C H. Lechthaler, P. B. Weisz, Chem. Technol. 6, 86 (1976).
-
(1976)
Chem. Technol.
, vol.6
, pp. 86
-
-
Meisel, S.L.1
McCullogh, J.P.2
Lechthaler, C.H.3
Weisz, P.B.4
-
4
-
-
37049076876
-
-
G. Mirth, J A. Lercher, M. W. Anderson, J Klinowski, J. Chem. Soc. Faraday Trans 86, 3039 (1990).
-
(1990)
J. Chem. Soc. Faraday Trans
, vol.86
, pp. 3039
-
-
Mirth, G.1
Lercher, J.A.2
Anderson, M.W.3
Klinowski, J.4
-
5
-
-
0040496247
-
-
A. Holmen et al , Eds Elsevier, Amsterdam
-
G Mirth and J A Lercher, in Natural Gas Conversion, A. Holmen et al , Eds (Elsevier, Amsterdam, 1991), pp. 437-443
-
(1991)
Natural Gas Conversion
, pp. 437-443
-
-
Mirth, G.1
Lercher, J.A.2
-
8
-
-
11944256577
-
-
M. C Payne, M P Teter, D. C Allan, T. A. Anas, J. D. Joannopoulos, Rev. Mod. Phys 64, 1045 (1992).
-
(1992)
Rev. Mod. Phys
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Anas, T.A.4
Joannopoulos, J.D.5
-
9
-
-
10644250257
-
-
P. Hohenberg and W Kohn, Phys. Rev 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
-
(1964)
Phys. Rev
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
10
-
-
0042113153
-
-
P. Hohenberg and W Kohn, Phys. Rev 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
-
(1965)
Phys. Rev
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
11
-
-
0003754095
-
-
P. Zeische and H Eschrig, Eds Akademie Verlag, Berlin
-
The Perdew-Wang functional was used [J. P. Perdew, in Electronic Structure of Solids '91, P. Zeische and H Eschrig, Eds (Akademie Verlag, Berlin, 1991).
-
(1991)
Electronic Structure of Solids '91
-
-
Perdew, J.P.1
-
12
-
-
4243072574
-
-
note
-
-1.
-
-
-
-
13
-
-
4243111378
-
-
in preparation
-
Ab initio norm-conserving pseudopotentials were used Those for carbon and oxygen were kinetic energy-optimized by Qcfilter tuning [M. H Lee et al , in preparation.
-
-
-
Lee, M.H.1
-
14
-
-
4243109176
-
-
note
-
-1 .
-
-
-
-
15
-
-
0003698548
-
-
M. T. Bowers, Ed Academic Press, New York
-
D. H Aue and M, T Bowers, in Gas Phase Ion Chemistry, M. T. Bowers, Ed (Academic Press, New York, 1979), vol 2, p. 18.
-
(1979)
Gas Phase Ion Chemistry
, vol.2
, pp. 18
-
-
Aue, D.H.1
Bowers, M.T.2
-
17
-
-
0342603060
-
-
G. P. Tsintskaladze, A. R. Nefedova, Z. V. Gryaznova, G. V Tsitsishvili, M. K. Charkviani, Zh. Fiz Khim. 58, 718 (1984).
-
(1984)
Zh. Fiz Khim.
, vol.58
, pp. 718
-
-
Tsintskaladze, G.P.1
Nefedova, A.R.2
Gryaznova, Z.V.3
Tsitsishvili, G.V.4
Charkviani, M.K.5
-
20
-
-
33748241410
-
-
E Nusterer, P. E. Blöchi, K. Schwarz, Angew. Chem 35 (no. 2), 175 (1996).
-
(1996)
Angew. Chem
, vol.35
, Issue.2
, pp. 175
-
-
Nusterer, E.1
Blöchi, P.E.2
Schwarz, K.3
-
21
-
-
4243197846
-
-
note
-
This work was performed on the Cray T3D at Edinburgh Parallel Computing Centre as part of the United Kingdom Cas-Pannello and Materials Chemistry consortia R S acknowledges the Engineering and Physical Sciences Research Council for financial support and J.D.G. thanks the Royal Society for provision of a University Research Fellowship
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