-
2
-
-
0000841411
-
-
L. C. Pardo, M. Barrio, J. Ll. Tamarit, D. O. López, J. Salud, P. Negrier, and D. Mondieig, Chem. Phys. Lett. 308, 204 (1999).
-
(1999)
Chem. Phys. Lett.
, vol.308
, pp. 204
-
-
Pardo, L.C.1
Barrio, M.2
Tamarit, J.Ll.3
López, D.O.4
Salud, J.5
Negrier, P.6
Mondieig, D.7
-
3
-
-
26544455742
-
-
to be published
-
L. C. Pardo, M. Barrio, J. Ll. Tamarit, D. O. López, J Salud, P. Negrier, and D. Mondieig, Chem. Phys. Lett. (to be published).
-
Chem. Phys. Lett.
-
-
Pardo, L.C.1
Barrio, M.2
Tamarit, J.Ll.3
López, D.O.4
Salud, J.5
Negrier, P.6
Mondieig, D.7
-
4
-
-
26544478441
-
-
J. Ll. Tamarit, D. O. López, X. Alcobé, M. Barrio, J. Salud, and L. C. Pardo, Chem. Mater. 12, 655 (2000).
-
(2000)
Chem. Mater.
, vol.12
, pp. 655
-
-
Tamarit, J.Ll.1
López, D.O.2
Alcobé, X.3
Barrio, M.4
Salud, J.5
Pardo, L.C.6
-
14
-
-
0041785055
-
-
W. Braun, H. Gunter, H. Umbrecht, and W. Zeil, Z. Phys. Chem., Neue Folge 93, 247 (1974).
-
(1974)
Z. Phys. Chem., Neue Folge
, vol.93
, pp. 247
-
-
Braun, W.1
Gunter, H.2
Umbrecht, H.3
Zeil, W.4
-
28
-
-
84893169025
-
-
We used the program GAMESS for the ab initio electronic structure calculations. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A, Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
29
-
-
0344629077
-
-
The electrostatic potentials are computed at points on four layers of fused sphere van der Waals surfaces (with scale factors 1.4, 1.6, 1.8, and 2.0) selected by the "geodesic" method [M. A. Spackman, J. Comput. Chem. 17, 1 (1996)]. The number of points thus generated ranges from 748 to 1312 for n = 0 to 4.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 1
-
-
Spackman, M.A.1
-
30
-
-
0042286106
-
-
note
-
In the least-squares fitting procedure, we have introduced additional Lagrange multipliers to constrain the charges on the methyl hydrogen atoms to vanish.
-
-
-
-
35
-
-
33750587438
-
-
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
-
(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
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