-
4
-
-
84986513644
-
-
(b) 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
-
7
-
-
84986517314
-
-
(e) R. V. Stanton, D. S. Hartsough and K. M. Merz, Jr., J. Comput. Chem., 1995, 16, 113.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 113
-
-
Stanton, R.V.1
Hartsough, D.S.2
Merz Jr., K.M.3
-
9
-
-
4143061231
-
-
(g) M. Noland, E. L. Coitiño and D. G. Truhlar, J. Phys. Chem. A, 1997, 101, 1194.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 1194
-
-
Noland, M.1
Coitiño, E.L.2
Truhlar, D.G.3
-
10
-
-
4143062484
-
-
(h) M. Strnad, M. T. C. Martins-Costa, C. Millot, I. Tuñón, M. F. Ruiz-López, J. L. Rivail, J. Chem. Phys., 1997, 106, 3643.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 3643
-
-
Strnad, M.1
Martins-Costa, M.T.C.2
Millot, C.3
Tuñón, I.4
Ruiz-López, M.F.5
Rivail, J.L.6
-
12
-
-
0001519072
-
-
(a) S. Humbel, S. Sieber and K. Morokuma, J. Chem. Phys., 1996, 105, 1959.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1959
-
-
Humbel, S.1
Sieber, S.2
Morokuma, K.3
-
13
-
-
31144441067
-
-
(b) M. Svensson, S. Humbel, R. Froese, T. Matsubara, S. Sieber and K. Morokuma, J. Phys. Chem., 1996, 100, 19357.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19357
-
-
Svensson, M.1
Humbel, S.2
Froese, R.3
Matsubara, T.4
Sieber, S.5
Morokuma, K.6
-
14
-
-
0030606757
-
-
(c) E. L. Coitiño, D. G. Truhlar and K. Morokuma, Chem. Phys. Lett., 1996, 259, 159.
-
(1996)
Chem. Phys. Lett.
, vol.259
, pp. 159
-
-
Coitiño, E.L.1
Truhlar, D.G.2
Morokuma, K.3
-
15
-
-
0006255975
-
-
(a) T. Matsubara, F. Maseras, N. Koga and K. Morokuma, J. Phys. Chem., 1996, 100, 2573.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2573
-
-
Matsubara, T.1
Maseras, F.2
Koga, N.3
Morokuma, K.4
-
16
-
-
0002928042
-
-
(b) G. Ujaque, F. Maseras and A. Lledós, Theor. Chim. Acta, 1996, 94, 67.
-
(1996)
Theor. Chim. Acta
, vol.94
, pp. 67
-
-
Ujaque, G.1
Maseras, F.2
Lledós, A.3
-
17
-
-
0001242209
-
-
(c) M. Svensson, S. Humbel and K. Morokuma, J. Chem. Phys., 1996, 105, 3654.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 3654
-
-
Svensson, M.1
Humbel, S.2
Morokuma, K.3
-
18
-
-
0001291570
-
-
(d) T. Matsubara, S. Sieber and K. Morokuma, Int. J. Quantum Chem., 1996, 60, 1101.
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 1101
-
-
Matsubara, T.1
Sieber, S.2
Morokuma, K.3
-
20
-
-
0031042594
-
-
(f) Y. Wakatsuki, N. Koga, H. Werner and K. Morokuma, J. Am. Chem. Soc., 1997, 119, 360.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 360
-
-
Wakatsuki, Y.1
Koga, N.2
Werner, H.3
Morokuma, K.4
-
21
-
-
0007886896
-
-
(g) M. Ogasawara. F. Maseras, N. Gallego-Planas, K. Kawamura, K. Ito, K. Toyota, W. E. Streib, S. Komiya, O. Eisenstein and K. G. Caulton, Organometallics, 1997, 16, 1979.
-
(1997)
Organometallics
, vol.16
, pp. 1979
-
-
Ogasawara, M.1
Maseras, F.2
Gallego-Planas, N.3
Kawamura, K.4
Ito, K.5
Toyota, K.6
Streib, W.E.7
Komiya, S.8
Eisenstein, O.9
Caulton, K.G.10
-
22
-
-
0000424555
-
-
G. Barea, F. Maseras, Y. Jean and A. Lledós, Inorg. Chem., 1996, 35, 6401.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 6401
-
-
Barea, G.1
Maseras, F.2
Jean, Y.3
Lledós, A.4
-
23
-
-
0031536793
-
-
G. Ujaque, F. Maseras and O. Eisenstein, Theor. Chem. Acc., 1997, 96, 146.
-
(1997)
Theor. Chem. Acc.
, vol.96
, pp. 146
-
-
Ujaque, G.1
Maseras, F.2
Eisenstein, O.3
-
24
-
-
0001336545
-
-
M. Aracama, M. A. Esteruelas, F. J. Lahoz, J. A. Lopez, U. Meyer, L. A. Oro and H. Werner, Inorg. Chem., 1991, 30, 288.
-
(1991)
Inorg. Chem.
, vol.30
, pp. 288
-
-
Aracama, M.1
Esteruelas, M.A.2
Lahoz, F.J.3
Lopez, J.A.4
Meyer, U.5
Oro, L.A.6
Werner, H.7
-
25
-
-
0000169257
-
-
D. G. Gusev, R. Kuhlman, J. R. Rambo, H. Berke, O. Eisenstein and K. G. Caulton, J. Am. Chem. Soc., 1995, 117, 281.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 281
-
-
Gusev, D.G.1
Kuhlman, R.2
Rambo, J.R.3
Berke, H.4
Eisenstein, O.5
Caulton, K.G.6
-
26
-
-
0004133516
-
-
Gaussian, Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart and J. A. Pople, Gaussian 92/DFT, Gaussian, Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92/DFT
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordon, M.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..
-
27
-
-
0004237053
-
-
QCPE, Bloomington, IN
-
N. L. Allinger, mm3(92), QCPE, Bloomington, IN, 1992.
-
(1992)
mm3(92)
-
-
Allinger, N.L.1
-
29
-
-
0345491105
-
-
(b) C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
30
-
-
33751157732
-
-
(c) 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
-
33
-
-
33645949559
-
-
M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees and J. A. Pople, J. Chem. Phys., 1982, 77, 3654.
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
DeFrees, D.J.6
Pople, J.A.7
-
34
-
-
0347170005
-
-
W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys., 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
36
-
-
0042041206
-
-
A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard, III and W. M. Skiff, J. Am. Chem. Soc., 1992, 114, 10024.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skiff, W.M.5
-
38
-
-
33847798310
-
-
(a) R. Hoffmann, J. M. Howell and A. R. Rossi, J. Am. Chem. Soc., 1976, 98, 2484.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 2484
-
-
Hoffmann, R.1
Howell, J.M.2
Rossi, A.R.3
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