A QM/MM simulation method applied to the solution of Li+ in liquid ammonia

Chemical Physics

Volumn 211, Issue 1-3, 1996, Pages 313-323

  Kerdcharoen, Teerakiat ^a   Liedl, Klaus R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030493185     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/0301-0104(96)00152-8     Document Type: Article

References (65)

1. M.P. Allen and D.J. Tildesley, Computer simulation of liquids (Clarendon Press, Oxford, 1987).
2. C.R.A. Catlow, Computer modelling of fluids, polymers and solids (Kluwer Academic Publishers, Dordrecht, 1990).
3. M. Karplus and J.A. McCammon, Annu. Rev. Biochem. 53 (1983) 263.
4. M. Karplus and G.A. Petsko, Nature 347 (1990) 631.
5. R.W. Impey, P.A. Madden and I.R. McDonald, J. Phys. Chem. 87 (1983) 5071.
6. Y. Marcus, Chem. Rev. 88 (1988) 1475.
7. P. Linse, J. Chem. Phys. 86 (1987) 4177.
8. M. Matsumoto and Y. Kataoka, J. Chem. Phys. 88 (1988) 3281.
9. M. Schlenkrich, K. Nicklas, J. Brickmann and P. Bopp, Ber. Bunsenges. Phys. Chem. 94 (1990) 133.
10. M. Sprik, in: Computer simulation in chemical physics, eds. M.P. Allen and D.J. Tildesley (Kluwer Academic Publisher, Amsterdam, 1993) p. 211.
11. R.H. Beaumont, H. Chihara and J.A. Morrison, Proc. Phys. Soc. London 78 (1961) 1462.
12. G. Chalasinski, M.M. Szczesniak, P. Cieplak and S. Scheiner, J. Chem. Phys. 94 (1991) 2873.
13. M.M. Szczesniak, R.A. Kendall and G. Chalasinski, J. Chem. Phys. 95 (1991) 5169.
14. M. Kofranek, A. Karpfen and H. Lischka, Chem. Phys. 113 (1987) 53.
15. D.E. Woon and D.R. Beck, J. Chem. Phys. 92 (1990) 3605.
16. Z. Latajka and S. Scheiner, Chem. Phys. 122 (1988) 413.
17. M.J. Elrod and R.J. Saykally, Chem. Rev. 94 (1994) 1975.
18. I. Ortega-Blake, O. Novaro, A. Les and S. Rybak, J. Chem. Phys. 76 (1982) 5405.
19. M.N.D.S. Cordeiro, J.A.N.F. Gomes, A. Gonzalez-Lafont, J.M. Lluch and J. Bertran, Chem. Phys. Lett. 141 (1990) 379.
20. S. Hannongbua, T. Kerdcharoen and B.M. Rode, J. Chem. Phys. 96 (1992) 6945.
21. L. Perera and M.L. Berkowitz, J. Chem. Phys. 95 (1991) 1954.
22. R. Car and M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471.
23. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94 (1972) 5612.
24. R. Kosloff, J. Phys. Chem. 92 (1988) 2087.
25. G. Galli, in: Computer simulation in chemical physics, eds. M.P. Allen and D.J. Tildesley (Kluwer Academic Publishers, Amsterdam, 1993) p. 270.
26. S. Kirkpatrick, C.D. Gelatt Jr. and M.P. Vecchi, Science 220 (1983) 671.
27. C. Tsoo, D.A. Estrin and S.J. Singer, J. Chem. Phys. 93 (1990) 7187.
28. W. Andreoni, F. Gygi and M. Parrinello, Chem. Phys. Lett. 189 (1992) 241.
29. T.H. Dunning Jr., L.B. Harding, A.F. Wagner, G.C. Schatz and J.M. Bowman, Science 240 (1988) 453.
30. C.W. Bauschlicher, S.P. Walch, S.R. Langhoff, P.R. Taylor and R.L. Jaffe, J. Chem. Phys. 88 (1988) 1743.
31. U.C. Singh and P.A. Kollman, J. Comput. Chem. 7 (1986) 718.
32. P.A. Bash, M.J. Field and M. Karplus, J. Am. Chem. Soc. 109 (1987) 8092.
33. A. Warshel and M. Levitt, J. Mol. Biol. 103 (1976) 103.
34. A. Warshel, Chem. Phys. Lett. 55 (1978) 454.
35. A. Warshel, J. Phys. Chem. 83 (1979) 1640.
36. M.J. Field, P.A. Bash and M. Karplus, J. Comput. Chem. 6 (1990) 700.
37. J. Gao, J. Phys. Chem. 96 (1992) 537.
38. R.P. Feynman, Phys. Rev. 56 (1939) 340.
39. P. Pulay, in: Ab initio methods in quantum chemistry II, ed. K.P. Lawley (Wiley, New York, 1987) p. 241.
40. P. Bendt and A. Zunger, Phys. Rev. Lett. 50 (1983) 1684.
41. P. Pulay, Mol. Phys. 17 (1969) 197.
42. J. Ihm, MT. Yin and M.L. Cohen, Solid State Commun. 37 (1981) 491.
43. B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan and M. Karplus, J. Comp. Chem. 4 (1983) 187.
44. M.J. Frisch, M. Head-Gordon, G.W. Trucks, J.B. Foresman, H.B. Schlegel, K. Raghavachari, M.A. Robb, J.S. Binkley, C. Gonzalez, D.J. Defrees, D.J. Fox, R.A. Whiteside, R. Seeger, C.F. Melius, J. Baker, R.L. Martin, L.R. Kahn, J.J.P. Stewart, S. Topioland and J.A. Pople, GAUSSIAN 92 (Gaussian Inc., Pittsburgh PA, 1992).
45. T.H. Dunning Jr. and P.J. Hay, in: Methods of electronic structure theory, ed. H.F. Schaefer III (Plenum Press, New York, 1977).
46. W.J. Stevens, Basch and M. Krauss, J. Chem. Phys. 81 (1984) 6026.
47. S. Hannongbua, submitted.
48. S. Hannongbua, T. Ishida, E. Spohr and K. Heinzinger, Z. Naturforsch. 43a (1988) 572.
49. P. Chieux and H. Bertagnolli, J. Phys. Chem. 88 (1984) 3726.
50. R.W. Impey, M. Sprik and M.L. Klein, J. Am. Chem. Soc. 109 (1987) 5900.
51. J.E Enderby and G.W. Neilson, Adv. Phys. 29 (1980) 323.
52. S. Hannongbua, Aust. J. Chem. 44 (1991) 447.
53. S. Hannongbua and B.M. Rode, Chem. Phys. 162 (1992) 257.
54. A.H. Narten, J. Chem. Phys. 66 (1977) 3117.
55. R.W. Impey, P.A. Madden and I.R. McDonald, J. Phys. Chem. 87 (1983) 5071.
56. G.E. Walrafen, M.R. Fischer, M.S. Hokmabadi and W.H. Yang, J. Chem. Phys. 85 (1986) 6970.
57. P. Bopp, in: Intermolecular forces: an introduction to modern methods and results, eds. P.L. Huyskens, W. A.P. Luck and T. Zeegers-Huyskens (Springer, Berlin, 1991).
58. G.E. Walrafen, M.S. Hokmabadi, W.H. Yang and G. Piermarini, J. Phys. Chem. 92 (1988) 4540.
59. P. Bopp, private communication.
60. Gy. I. Szasz and K. Heinzinger, J. Chem. Phys. 79 (1983) 3467.
61. J.A. Pople, R. Krishnan, H.B. Schlegel, D. DeFrees, J. S. Binkley, M.J. Frish, R. Whiteside, R.F. Hout and W.J. Hehre, Int. J. Quantum Chem. Symposium 15 (1981) 269.
62. D.J. Defrees, J. Comput. Chem. 82 (1985) 333.
63. C.L. Janssen and H.F. Schaefer, J. Chem. Phys. 95 (1991) 5128.
64. T. Birchall and I. Drummond, J. Chem. Soc. A 1970 (1970) 1859.
65. K. Heinzinger and G. Palinkas, in: Interactions of water in ionic and nonionic hydrates, ed. H. Kleeberg (Springer, Berlin, 1987).