-
7
-
-
0028774335
-
-
U. Ermler, G. Fritzsch, S. K. Buchanan and H. Michel, Structure, 1994, 10, 925
-
(1994)
Structure
, vol.10
, pp. 925
-
-
Ermler, U.1
Fritzsch, G.2
Buchanan, S.K.3
Michel, H.4
-
12
-
-
2342430094
-
-
C. C. J. Roothaan, Mod. Phys., 1951, 23, 69; G. G. Hall. Proc. R. Soc. London, Ser. A, 1951, 39, 343.
-
(1951)
Mod. Phys.
, vol.23
, pp. 69
-
-
Roothaan, C.C.J.1
-
13
-
-
2342430094
-
-
C. C. J. Roothaan, Mod. Phys., 1951, 23, 69; G. G. Hall. Proc. R. Soc. London, Ser. A, 1951, 39, 343.
-
(1951)
Proc. R. Soc. London, Ser. A
, vol.39
, pp. 343
-
-
Hall, G.G.1
-
14
-
-
0842341771
-
-
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy and J. J. P. Stewart, J. Am. Chem. Soc., 1985, 107, 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
15
-
-
0029011701
-
-
W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell and P. A. Kollman, J. Am. Chem. Soc , 1995, 117, 5179.
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 5179
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
16
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh, PA
-
GAUSSIAN94, Revision D.3, M. J. Frisch, G. W. Trucks. H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. 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 Inc., Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN94, Revision D.3
-
-
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.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..
-
17
-
-
11744283687
-
-
W. J. Herhe, R. F. Stewart and J. A. Pople, J. Chem. Phys., 1969, 51, 2657.
-
(1969)
J. Chem. Phys.
, vol.51
, pp. 2657
-
-
Herhe, W.J.1
Stewart, R.F.2
Pople, J.A.3
-
18
-
-
2442617487
-
-
J. S. Binkley, J. A. Pople and W. J. Herhe, J. Am. Chem Soc., 1980, 102, 939.
-
(1980)
J. Am. Chem Soc.
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Herhe, W.J.3
-
19
-
-
36849115659
-
-
R. Ditchfield, W. J. Herhe and J. A. Pople, J. Chem. Phys., 1971, 54, 724.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724
-
-
Ditchfield, R.1
Herhe, W.J.2
Pople, J.A.3
-
20
-
-
3042524904
-
-
C. I. Bayly, P. Cieplak, W. D. Cornell and P. A. Kollman, J. Phys. Chem., 1993, 97, 10269.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10269
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
21
-
-
0004279414
-
-
University of California, San Francisco, CA
-
D. A. Perlman, D. A. Case, J. W. Caldwell, W. S. Ross, T E. Cheatham III, D. M. Ferguson, G. L. Seibel, U. C. Singh, P. K Weiner and P. A. Kollman, AMBER 4.1. University of California, San Francisco, CA, 1995.
-
(1995)
AMBER 4.1
-
-
Perlman, D.A.1
Case, D.A.2
Caldwell, J.W.3
Ross, W.S.4
Cheatham III, T.E.5
Ferguson, D.M.6
Seibel, G.L.7
Singh, U.C.8
Weiner, P.K.9
Kollman, P.A.10
-
24
-
-
33750587438
-
-
H. J. C. Berendsen, J. P. M. Postma, W. F Van Gunsteren. A. DiNola and J. R. Haak, J. Chem. Phys., 1984, 81, 3684.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
|