-
7
-
-
33751156777
-
-
Phillips, J. A.; Canagaratna, M.; Goodfriend, H.; Leopold, K. R. J. Phys. Chem. 1995, 99, 501.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 501
-
-
Phillips, J.A.1
Canagaratna, M.2
Goodfriend, H.3
Leopold, K.R.4
-
8
-
-
0000345799
-
-
Lovejoy, E. R.; Hanson, D. R.; Huey, L. G. J. Phys. Chem. 1996, 100, 19911.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19911
-
-
Lovejoy, E.R.1
Hanson, D.R.2
Huey, L.G.3
-
10
-
-
0342587100
-
-
Bell, R. P.; Millington, J. P.; Pink, J. M. Proc. R. Soc. London, Ser. A 1968, 303, 1.
-
(1968)
Proc. R. Soc. London, Ser. A
, vol.303
, pp. 1
-
-
Bell, R.P.1
Millington, J.P.2
Pink, J.M.3
-
16
-
-
0542436236
-
-
Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Phys. Chem. 1995, 99, 5749.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 5749
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
17
-
-
0000135791
-
-
Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 150
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
20
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
21
-
-
0001723472
-
-
Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
-
(1996)
Chem. Phys.
, vol.105
, pp. 1142
-
-
Sprik, M.1
Hutter, J.2
Parrinello, M.J.3
-
22
-
-
0002766042
-
-
Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; Kluwer: Dordrecht
-
Galli, G.; Pasquarello, A. In Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; NATO ASI Series C 397; Kluwer: Dordrecht, 1993; p 261.
-
(1993)
NATO ASI Series C 397
, pp. 261
-
-
Galli, G.1
Pasquarello, A.2
-
25
-
-
11744272586
-
-
developed by J. Hutter and the group of numerical intensive computing at the IBM Zurich Research Laboratory and M. Parrinello's group at MPI in Stuttgart, Germany
-
Hutter, J.; Parrinello, M. CPMD Code, 1995, Version 2.5, developed by J. Hutter and the group of numerical intensive computing at the IBM Zurich Research Laboratory and M. Parrinello's group at MPI in Stuttgart, Germany.
-
CPMD Code, 1995, Version 2.5
-
-
Hutter, J.1
Parrinello, M.2
-
28
-
-
0347929642
-
-
Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. Chem. Phys. 1989, 129, 241.
-
(1989)
Chem. Phys.
, vol.129
, pp. 241
-
-
Ciccotti, G.1
Ferrario, M.2
Hynes, J.T.3
Kapral, R.4
-
30
-
-
7944235964
-
-
Vrije Universiteit: Amsterdam, The Netherlands (see: refs 41-43)
-
ADF 2.2.2 Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands (see: refs 41-43).
-
ADF 2.2.2 Theoretical Chemistry
-
-
-
31
-
-
11744318451
-
-
note
-
Molecular orbitals were expanded in a uncontracted triple-ζ Slater-type basis set augmented with 2p and 3d polarization functions for H and 3d and 4f polarization functions for O and S. The cores were kept frozen.
-
-
-
-
32
-
-
84867386885
-
-
Proynov, E. I.; Ruiz, E.; Vela, A.; Salahub, D. R. Int. J. Quantum Chem., Quantum Chem. Symp. 1995, 29, 61.
-
(1995)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.29
, pp. 61
-
-
Proynov, E.I.1
Ruiz, E.2
Vela, A.3
Salahub, D.R.4
-
33
-
-
33751156923
-
-
Carslaw, K. S.; Clegg, S. L.; Brimblecombe, P. J. Phys. Chem. 1995, 99, 11557.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 11557
-
-
Carslaw, K.S.1
Clegg, S.L.2
Brimblecombe, P.3
-
34
-
-
0031034836
-
-
Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. Science 1997, 275, 817.
-
(1997)
Science
, vol.275
, pp. 817
-
-
Tuckerman, M.E.1
Marx, D.2
Klein, M.L.3
Parrinello, M.4
-
35
-
-
36749116946
-
-
Jonas, J.; DeFries, T.; Wilber, D. J. J. Chem. Phys. 1976, 65, 582.
-
(1976)
J. Chem. Phys.
, vol.65
, pp. 582
-
-
Jonas, J.1
DeFries, T.2
Wilber, D.J.3
-
38
-
-
16444375810
-
-
Johnson, B.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5612
-
-
Johnson, B.1
Gill, P.M.W.2
Pople, J.A.3
-
40
-
-
0001322105
-
-
Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 9982
-
-
Perdew, J.P.1
Ernzerhof, M.2
Burke, K.3
-
41
-
-
0001847114
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 42.
-
(1973)
Chem. Phys.
, vol.2
, pp. 42
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
43
-
-
0002540273
-
-
Clementi, E., Corongiu, G., Eds.; STEF: Cagliari
-
Guerra, C. F.; et al. In Methods and Techniques in Computational Chemistry; Clementi, E., Corongiu, G., Eds.; STEF: Cagliari, 1995; Chapter 8, pp 305-395.
-
(1995)
Methods and Techniques in Computational Chemistry
, vol.8
, pp. 305-395
-
-
Guerra, C.F.1
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