-
4
-
-
84947362301
-
-
[4] D.K. Remler, P.A. Madden, Mol. Phys. 70 (1990) 921; G. Galli, M. Parrinello, in: Computer Simulations in Materials Science, Eds. M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991); M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045; G. Galli, A. Pasquarello, in: Computer Simulation in Chemical Physics, Eds. M.P. Allen, D.J. Tildesley (Kluwer, Dordrecht, 1993).
-
(1990)
Mol. Phys.
, vol.70
, pp. 921
-
-
Remler, D.K.1
Madden, P.A.2
-
5
-
-
84947362301
-
-
Eds. M. Meyer, V. Pontikis Kluwer, Dordrecht
-
[4] D.K. Remler, P.A. Madden, Mol. Phys. 70 (1990) 921; G. Galli, M. Parrinello, in: Computer Simulations in Materials Science, Eds. M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991); M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045; G. Galli, A. Pasquarello, in: Computer Simulation in Chemical Physics, Eds. M.P. Allen, D.J. Tildesley (Kluwer, Dordrecht, 1993).
-
(1991)
Computer Simulations in Materials Science
-
-
Galli, G.1
Parrinello, M.2
-
6
-
-
11944256577
-
-
[4] D.K. Remler, P.A. Madden, Mol. Phys. 70 (1990) 921; G. Galli, M. Parrinello, in: Computer Simulations in Materials Science, Eds. M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991); M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045; G. Galli, A. Pasquarello, in: Computer Simulation in Chemical Physics, Eds. M.P. Allen, D.J. Tildesley (Kluwer, Dordrecht, 1993).
-
(1992)
Rev. Mod. Phys.
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
7
-
-
84947362301
-
-
Eds. M.P. Allen, D.J. Tildesley Kluwer, Dordrecht
-
[4] D.K. Remler, P.A. Madden, Mol. Phys. 70 (1990) 921; G. Galli, M. Parrinello, in: Computer Simulations in Materials Science, Eds. M. Meyer, V. Pontikis (Kluwer, Dordrecht, 1991); M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045; G. Galli, A. Pasquarello, in: Computer Simulation in Chemical Physics, Eds. M.P. Allen, D.J. Tildesley (Kluwer, Dordrecht, 1993).
-
(1993)
Computer Simulation in Chemical Physics
-
-
Galli, G.1
Pasquarello, A.2
-
9
-
-
3343021220
-
-
[6] C. Lee, D. Vanderbilt, K. Laasonen, R. Car, M. Parrinello, Phys. Rev. Lett. 69 (1992) 462; Phys. Rev. B 47 (1993) 4863.
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 462
-
-
Lee, C.1
Vanderbilt, D.2
Laasonen, K.3
Car, R.4
Parrinello, M.5
-
10
-
-
6944254199
-
-
[6] C. Lee, D. Vanderbilt, K. Laasonen, R. Car, M. Parrinello, Phys. Rev. Lett. 69 (1992) 462; Phys. Rev. B 47 (1993) 4863.
-
(1993)
Phys. Rev. B
, vol.47
, pp. 4863
-
-
-
11
-
-
0000277156
-
-
[7] K. Laasonen, M. Parrinello, R. Car, Ch. Lee, D. Vanderbilt, Chem. Phys. Lett. 207 (1993) 208.
-
(1993)
Chem. Phys. Lett.
, vol.207
, pp. 208
-
-
Laasonen, K.1
Parrinello, M.2
Car, R.3
Lee, Ch.4
Vanderbilt, D.5
-
12
-
-
26544447599
-
-
[8] K. Laasonen, M. Sprik, M. Parrinello, R. Car, J. Chem. Phys. 99 (1993) 9080.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9080
-
-
Laasonen, K.1
Sprik, M.2
Parrinello, M.3
Car, R.4
-
15
-
-
0001468590
-
-
[10] K. Laasonen, M.L. Klein, J. Amer. Chem. Soc. 116 (1994) 11620; J. Phys. Chem. 98 (1994) 10079.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 10079
-
-
-
17
-
-
0542436236
-
-
[11] M. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello, J. Phys.: Condens. Matter 6 (1994) A93; J. Phys. Chem. 99 (1995) 5749; J. Chem. Phys. 103 (1995) 150.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 5749
-
-
-
18
-
-
0000135791
-
-
[11] M. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello, J. Phys.: Condens. Matter 6 (1994) A93; J. Phys. Chem. 99 (1995) 5749; J. Chem. Phys. 103 (1995) 150.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 150
-
-
-
22
-
-
84887009086
-
-
[15] T. Yamaguchi, H. Ohtaki, E. Spohr, G. Pálinkás, K. Heinzinger, M.M. Probst, Z. Naturforsch. 41a (1986) 1175.
-
(1986)
Z. Naturforsch.
, vol.41 A
, pp. 1175
-
-
Yamaguchi, T.1
Ohtaki, H.2
Spohr, E.3
Pálinkás, G.4
Heinzinger, K.5
Probst, M.M.6
-
23
-
-
0001654543
-
-
[16] P.-A. Pittet, G. Elbaze, L. Helm, A.E. Merbach, Inorg. Chem. 29 (1990) 1936.
-
(1990)
Inorg. Chem.
, vol.29
, pp. 1936
-
-
Pittet, P.-A.1
Elbaze, G.2
Helm, L.3
Merbach, A.E.4
-
30
-
-
0002407934
-
-
[23] M.M. Probst, E. Spohr, K. Heinzinger, P. Bopp, Molec. Sim. 7 (1991) 43.
-
(1991)
Molec. Sim.
, vol.7
, pp. 43
-
-
Probst, M.M.1
Spohr, E.2
Heinzinger, K.3
Bopp, P.4
-
33
-
-
33748496466
-
-
[26] G.D. Markham, J.P. Glusker, C.L. Bock, M. Trachtman, C.W. Bock, J. Phys. Chem. 100 (1996) 3488.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 3488
-
-
Markham, G.D.1
Glusker, J.P.2
Bock, C.L.3
Trachtman, M.4
Bock, C.W.5
-
36
-
-
0010816214
-
-
note
-
[29] CPMD version 2.5, written by Jürg Hutter, Max-Planck-Institut für Festkörperforschung, Stuttgart (1995), with the help of the group for numerical intensive computations of IBM Research Laboratory Zürich and the Abteilung Parrinello of MPI Stuttgart.
-
-
-
-
37
-
-
4243553426
-
-
[30] A. Becke, Phys. Rev. A 38 (1988) 3098; J. Chem. Phys. 96 (1992) 2155.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.1
-
38
-
-
77956779984
-
-
[30] A. Becke, Phys. Rev. A 38 (1988) 3098; J. Chem. Phys. 96 (1992) 2155.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2155
-
-
-
41
-
-
34247648401
-
-
[33] K. Laasonen, A. Pasquarello, R. Car, C. Lee, D. Vanderbilt, Phys. Rev. B 47 (1993) 10142.
-
(1993)
Phys. Rev. B
, vol.47
, pp. 10142
-
-
Laasonen, K.1
Pasquarello, A.2
Car, R.3
Lee, C.4
Vanderbilt, D.5
-
42
-
-
0030180875
-
-
[34] B. Marten, K. Kim, C. Cortis, R.A. Friesner, R.B. Murphy, M.N. Ringnalda, D. Sitkoff, B. Honig, J. Phys. Chem. 100 (1996) 11775.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 11775
-
-
Marten, B.1
Kim, K.2
Cortis, C.3
Friesner, R.A.4
Murphy, R.B.5
Ringnalda, M.N.6
Sitkoff, D.7
Honig, B.8
|