-
1
-
-
0027962748
-
-
Edwards, A.; Osborne C.; Webster, S.; Klenerman, D.; Joseph, M.; Ostovar, P.; Doyle, M. Corros. Sci. 1994, 36, 315.
-
(1994)
Corros. Sci.
, vol.36
, pp. 315
-
-
Edwards, A.1
Osborne, C.2
Webster, S.3
Klenerman, D.4
Joseph, M.5
Ostovar, P.6
Doyle, M.7
-
4
-
-
5244252180
-
-
Blake, R. L.; Hessevick, R. E.; Zoltai, T.; Finger, L. W. Am. Mineral. 1966, 51, 911.
-
(1966)
Am. Mineral.
, vol.51
, pp. 911
-
-
Blake, R.L.1
Hessevick, R.E.2
Zoltai, T.3
Finger, L.W.4
-
5
-
-
85033167088
-
-
3+ is high spin (S = 5/2) so that the UHF wave function was used
-
3+ is high spin (S = 5/2) so that the UHF wave function was used.
-
-
-
-
6
-
-
84884501597
-
-
Gaussian Inc.: Pittsburgh, Pa
-
Frisch, M. J.; Trucks, G. W.; Head-Gordon M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN 92 Revision: Gaussian Inc.: Pittsburgh, Pa, 1992.
-
(1992)
GAUSSIAN 92 Revision
-
-
Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
7
-
-
0004051319
-
-
Schrodinger, Inc.: Portland, OR
-
(a) Ringnalda, M. N.; Langlois J. M.; Greeley, B. H.; Murphy, R. B.; Russo, T. V.; Cortis C.; Muller R. P.; Marten, B.; Donnelly, R. E.; Mainz, D. T.; Wright J. R.; Pollard, T.; Cao, Y.; Won, Y.; Miller, G. H.; Goddard, W. A.; Freisner, R. A. PS-GVB v2.2; Schrodinger, Inc.: Portland, OR, 1995.
-
(1995)
PS-GVB V2.2
-
-
Ringnalda, M.N.1
Langlois, J.M.2
Greeley, B.H.3
Murphy, R.B.4
Russo, T.V.5
Cortis, C.6
Muller, R.P.7
Marten, B.8
Donnelly, R.E.9
Mainz, D.T.10
Wright, J.R.11
Pollard, T.12
Cao, Y.13
Won, Y.14
Miller, G.H.15
Goddard, W.A.16
Freisner, R.A.17
-
8
-
-
36449006524
-
-
(b) Greeley, B. H.; Russo, T. V.; Mainz, D. T.; Friesner, R. A.; Langlois, J.-M.; Goddard, W. A., III; Donnelly, R. E.; Ringnalda, M. N. J. Chem. Phys. 1994, 101, 4028.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 4028
-
-
Greeley, B.H.1
Russo, T.V.2
Mainz, D.T.3
Friesner, R.A.4
Langlois, J.-M.5
Goddard III, W.A.6
Donnelly, R.E.7
Ringnalda, M.N.8
-
9
-
-
33745770836
-
-
Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270; ibid, 1985, 82, 284.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 270
-
-
Hay, P.J.1
Wadt, W.R.2
-
10
-
-
0006073669
-
-
Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270; ibid, 1985, 82, 284.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 284
-
-
-
13
-
-
0028372416
-
-
Klenerman, D.; Hodge, J.; Joseph, M. Corros. Sci. 1994, 36, 301.
-
(1994)
Corros. Sci.
, vol.36
, pp. 301
-
-
Klenerman, D.1
Hodge, J.2
Joseph, M.3
-
14
-
-
9144240095
-
-
Mayo, S. I.; Olafson, B. D.; Goddard, W. A., III. J. Phys. Chem. 1990, 94, 8897.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8897
-
-
Mayo, S.I.1
Olafson, B.D.2
Goddard III, W.A.3
-
15
-
-
0005338495
-
-
Karasawa, N.; Dasgupta, S.; Goddard, W. A., III. J. Phys. Chem. 1991, 95, 2260.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 2260
-
-
Karasawa, N.1
Dasgupta, S.2
Goddard III, W.A.3
-
17
-
-
0030568440
-
-
Ramachandran, S.; Lenz, T, G.; Skiff, W. M.; Rappé, A. K. J. Phys. Chem. 1996, 100, 5898.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5898
-
-
Ramachandran, S.1
Lenz, T.G.2
Skiff, W.M.3
Rappé, A.K.4
-
19
-
-
85033166020
-
-
in press
-
Ramachandran, S.; Tsai, B.-L.; Blanco, M.; Chen, H.; Tang, Y.; Goddard, W. A., III. Langmuir, in press.
-
Langmuir
-
-
Ramachandran, S.1
Tsai, B.-L.2
Blanco, M.3
Chen, H.4
Tang, Y.5
Goddard III, W.A.6
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