-
2
-
-
0003990679
-
-
North-Holland, Amsterdam
-
For a collection of papers on various aspects of computer simulation studies, see Simulation of Liquids and Solids, edited by G. Ciccotti, D. Frenkel, and I. R. McDonald (North-Holland, Amsterdam, 1987).
-
(1987)
Simulation of Liquids and Solids
-
-
Ciccotti, G.1
Frenkel, D.2
McDonald, I.R.3
-
3
-
-
0002696949
-
-
For a recent review on MD studies of assorted chemical reactions in solution, see R. M. Whitnell and K. R. Wilson, Rev. Comp. Chem. 4, 67 (1993).
-
(1993)
Rev. Comp. Chem.
, vol.4
, pp. 67
-
-
Whitnell, R.M.1
Wilson, K.R.2
-
5
-
-
0004067382
-
-
edited by B. Pullman Reidel, Dordrecht
-
H. J. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981).
-
(1981)
Intermolecular Forces
-
-
Berendsen, H.J.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Hermans, J.4
-
8
-
-
0004016501
-
-
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
10
-
-
9144247871
-
-
B. Guillot, J. Chem. Phys. 95, 1543 (1991); B. Guillot and Y. Guissani, in Collison- and Interaction-Induced Spectroscopy, edited by G. C. Tabisz and M. N. Neuman (Kluwer, Dordrecht, 1995).
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 1543
-
-
Guillot, B.1
-
15
-
-
33751151322
-
-
(b) ibid. 100, 1392 (1996)
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 1392
-
-
-
17
-
-
0000924030
-
-
P. Barnes, J. L. Finney, J. D. Nicholas, and J. E. Quinn, Nature (London) 282, 459 (1979).
-
(1979)
Nature (London)
, vol.282
, pp. 459
-
-
Barnes, P.1
Finney, J.L.2
Nicholas, J.D.3
Quinn, J.E.4
-
18
-
-
33751122208
-
-
J. M. Caillol, D. Levesque, J. J. Weis, P. G. Kusalik, and G. N. Patey, Mol. Phys. 55, 65 (1985); I. M. Svishchev, P. G. Kusalik, J. Wang, and R. J. Boyd, J. Chem. Phys. 105, 4742 (1996).
-
(1985)
Mol. Phys.
, vol.55
, pp. 65
-
-
Caillol, J.M.1
Levesque, D.2
Weis, J.J.3
Kusalik, P.G.4
Patey, G.N.5
-
19
-
-
33751122208
-
-
J. M. Caillol, D. Levesque, J. J. Weis, P. G. Kusalik, and G. N. Patey, Mol. Phys. 55, 65 (1985); I. M. Svishchev, P. G. Kusalik, J. Wang, and R. J. Boyd, J. Chem. Phys. 105, 4742 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 4742
-
-
Svishchev, I.M.1
Kusalik, P.G.2
Wang, J.3
Boyd, R.J.4
-
21
-
-
36549102663
-
-
M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988); K. Watanabe and M. L. Klein, Chem. Phys. 131, 157 (1989).
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 7556
-
-
Sprik, M.1
Klein, M.L.2
-
22
-
-
0001196127
-
-
M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988); K. Watanabe and M. L. Klein, Chem. Phys. 131, 157 (1989).
-
(1989)
Chem. Phys.
, vol.131
, pp. 157
-
-
Watanabe, K.1
Klein, M.L.2
-
23
-
-
36949017804
-
-
P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 68, 563 (1989).
-
(1989)
Mol. Phys.
, vol.68
, pp. 563
-
-
Ahlström, P.1
Wallqvist, A.2
Engström, S.3
Jönsson, B.4
-
25
-
-
33751553825
-
-
U. Niesar, G. Corongiu, E. Clementi, G. R. Kneller, and D. K. Bhattacharya, J. Phys. Chem. 94, 7949 (1990).
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 7949
-
-
Niesar, U.1
Corongiu, G.2
Clementi, E.3
Kneller, G.R.4
Bhattacharya, D.K.5
-
26
-
-
11644317105
-
-
P. Cieplak, P. Kollman, and T. Lybrand, J. Chem. Phys. 91, 6755 (1990); J. W. Caldwell and P. A. Kollman, J. Phys. Chem. 99, 6208 (1995).
-
(1990)
J. Chem. Phys.
, vol.91
, pp. 6755
-
-
Cieplak, P.1
Kollman, P.2
Lybrand, T.3
-
27
-
-
33645724429
-
-
P. Cieplak, P. Kollman, and T. Lybrand, J. Chem. Phys. 91, 6755 (1990); J. W. Caldwell and P. A. Kollman, J. Phys. Chem. 99, 6208 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 6208
-
-
Caldwell, J.W.1
Kollman, P.A.2
-
28
-
-
0001692893
-
-
S.-B. Zhu, S. Yao, J.-B. Zhu, S. Singh, and G. W. Robinson, J. Phys. Chem. 95, 6211 (1991); S.-B. Zhu, S. Singh, and G. W. Robinson, J. Chem. Phys. 95, 2791 (1991).
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 6211
-
-
Zhu, S.-B.1
Yao, S.2
Zhu, J.-B.3
Singh, S.4
Robinson, G.W.5
-
29
-
-
0000804990
-
-
S.-B. Zhu, S. Yao, J.-B. Zhu, S. Singh, and G. W. Robinson, J. Phys. Chem. 95, 6211 (1991); S.-B. Zhu, S. Singh, and G. W. Robinson, J. Chem. Phys. 95, 2791 (1991).
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 2791
-
-
Zhu, S.-B.1
Singh, S.2
Robinson, G.W.3
-
31
-
-
36449006584
-
-
L. X. Dang, J. Chem. Phys. 97, 2659 (1992); D. E. Smith and L. X. Dang. ibid. 100, 3757 (1994); L. X. Dang and T.-M. Chang, ibid. 106, 8149 (1997).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2659
-
-
Dang, L.X.1
-
32
-
-
0011108916
-
-
L. X. Dang, J. Chem. Phys. 97, 2659 (1992); D. E. Smith and L. X. Dang. ibid. 100, 3757 (1994); L. X. Dang and T.-M. Chang, ibid. 106, 8149 (1997).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 3757
-
-
Smith, D.E.1
Dang, L.X.2
-
33
-
-
0000651116
-
-
L. X. Dang, J. Chem. Phys. 97, 2659 (1992); D. E. Smith and L. X. Dang. ibid. 100, 3757 (1994); L. X. Dang and T.-M. Chang, ibid. 106, 8149 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 8149
-
-
Dang, L.X.1
Chang, T.-M.2
-
35
-
-
33751158545
-
-
D. N. Bernardo, Y. Ding, K. Krogh-Jespersen, and R. M. Levy, J. Phys. Chem. 98, 4180 (1994).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4180
-
-
Bernardo, D.N.1
Ding, Y.2
Krogh-Jespersen, K.3
Levy, R.M.4
-
44
-
-
85034286251
-
-
note
-
In some special cases where the ground and excited states of the chromophore are (nearly) decoupled (either due to symmetry or due to a large energy gap), then the SCF method will yield physically meaningful excited states. See, e.g., Ref. 34.
-
-
-
-
47
-
-
33947720487
-
-
B. Hartke and E. A. Carter, Chem. Phys. Lett. 189, 358 (1992); J. Chem. Phys. 97, 6569 (1992).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 6569
-
-
-
48
-
-
26544447599
-
-
K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993); K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett. 207, 208 (1993); M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9080
-
-
Laasonen, K.1
Sprik, M.2
Parrinello, M.3
Car, R.4
-
49
-
-
0000277156
-
-
K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993); K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett. 207, 208 (1993); M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
-
(1993)
Chem. Phys. Lett.
, vol.207
, pp. 208
-
-
Laasonen, K.1
Parrinello, M.2
Car, R.3
Lee, C.4
Vanderbilt, D.5
-
50
-
-
0542436236
-
-
K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993); K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett. 207, 208 (1993); M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 5749
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
51
-
-
0000161744
-
-
G. J. Martyna, Z. Deng, and M. L. Klein, J. Chem. Phys. 98, 555 (1993); Z. Deng, G. J. Martyna, and M. L. Klein, ibid. 100, 7590 (1994).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 555
-
-
Martyna, G.J.1
Deng, Z.2
Klein, M.L.3
-
52
-
-
36449009423
-
-
G. J. Martyna, Z. Deng, and M. L. Klein, J. Chem. Phys. 98, 555 (1993); Z. Deng, G. J. Martyna, and M. L. Klein, ibid. 100, 7590 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7590
-
-
Deng, Z.1
Martyna, G.J.2
Klein, M.L.3
-
55
-
-
0010196631
-
-
R. J. Meier, G. H. J. van Doremaele, S. Iarlori, and F. Buda, J. Am. Chem. Soc. 116, 7274 (1994).
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 7274
-
-
Meier, R.J.1
Van Doremaele, G.H.J.2
Iarlori, S.3
Buda, F.4
-
56
-
-
0010353743
-
-
following paper
-
B. D. Bursulaya, J. Jeon, D. A. Zichi, and H. J. Kim, J. Chem. Phys. 108, 3286 (1998), following paper.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 3286
-
-
Bursulaya, B.D.1
Jeon, J.2
Zichi, D.A.3
Kim, H.J.4
-
57
-
-
0043141259
-
-
A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 102, 6218 (1980), A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions (Wiley, New York, 1991).
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 6218
-
-
Warshel, A.1
Weiss, R.M.2
-
59
-
-
0001625966
-
-
A. Pross and S. S. Shaik, Ace. Chem. Res. 16, 363 (1983); A. Pross, ibid. 18, 212 (1985); S. S. Shaik, J. Org. Chem. 52, 1563 (1982).
-
(1983)
Ace. Chem. Res.
, vol.16
, pp. 363
-
-
Pross, A.1
Shaik, S.S.2
-
60
-
-
0001621079
-
-
A. Pross and S. S. Shaik, Ace. Chem. Res. 16, 363 (1983); A. Pross, ibid. 18, 212 (1985); S. S. Shaik, J. Org. Chem. 52, 1563 (1982).
-
(1985)
Ace. Chem. Res.
, vol.18
, pp. 212
-
-
Pross, A.1
-
61
-
-
33845282552
-
-
A. Pross and S. S. Shaik, Ace. Chem. Res. 16, 363 (1983); A. Pross, ibid. 18, 212 (1985); S. S. Shaik, J. Org. Chem. 52, 1563 (1982).
-
(1982)
J. Org. Chem.
, vol.52
, pp. 1563
-
-
Shaik, S.S.1
-
63
-
-
0000143634
-
-
H. J. Kim and J. T. Hynes, J. Am. Chem. Soc. 114, 10508, 10528 (1992); J. R. Mathis, H. J. Kim, and J. T. Hynes, ibid. 115, 8248 (1993).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10508
-
-
Kim, H.J.1
Hynes, J.T.2
-
64
-
-
0001230084
-
-
H. J. Kim and J. T. Hynes, J. Am. Chem. Soc. 114, 10508, 10528 (1992); J. R. Mathis, H. J. Kim, and J. T. Hynes, ibid. 115, 8248 (1993).
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 8248
-
-
Mathis, J.R.1
Kim, H.J.2
Hynes, J.T.3
-
65
-
-
85034286254
-
-
note
-
If rather large transition dipole moments and/or small energy gaps are employed for the basis functions, one could easily reproduce the experimental values for the polarizability tensor. However, in order to maintain the realism for our TAB representation, we do not adopt this approach here.
-
-
-
-
67
-
-
0003608171
-
-
edited by D. Steele and J. Yarwood Elsevier, Amsterdam, See also B. M. Ladanyi there
-
For a recent review, see, e.g., P. A. Madden, in Spectroscopy and Relaxation of Molecular Liquids, edited by D. Steele and J. Yarwood (Elsevier, Amsterdam, 1991). See also B. M. Ladanyi there.
-
(1991)
Spectroscopy and Relaxation of Molecular Liquids
-
-
Madden, P.A.1
-
68
-
-
84946455564
-
-
For the importance of the anisotropic dispersion in crystal structure, see, e.g., E. Burgos, C. S. Murthy, and R. Righini, Mol. Phys. 47, 1391 (1982).
-
(1982)
Mol. Phys.
, vol.47
, pp. 1391
-
-
Burgos, E.1
Murthy, C.S.2
Righini, R.3
-
70
-
-
85034284852
-
-
note
-
In MD study of water in II, we employ three real sites, corresponding to the oxygen and two hydrogen atoms and two fictitious out-of-plane sites.
-
-
-
-
73
-
-
84987100611
-
-
J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. Symp. 13, 225 (1979).
-
(1979)
Int. J. Quantum Chem. Symp.
, vol.13
, pp. 225
-
-
Pople, J.A.1
Krishnan, R.2
Schlegel, H.B.3
Binkley, J.S.4
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