Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package

Journal of Physical Chemistry A

Volumn 110, Issue 18, 2006, Pages 6083-6090

  Gusarov, Sergey ^a   Ziegler, Tom ^b   Kovalenko, Andriy ^a,c  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF CALGARY   (Canada)

^c UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SOFTWARE; ELECTRONIC PROPERTIES; FREE ENERGY; INFRARED SPECTROSCOPY; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION;

AMSTERDAM DENSITY FUNCTIONAL (ADF); MOLECULAR SOLVATION; THREE-DIMENSIONAL REFERENCE INTERACTION;

MOLECULAR STRUCTURE;

EID: 84961983960     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054344t     Document Type: Article

References (57)

1. Hohenberg, P. W. Kohn. Phys. Rev. B 1964, 136, 864.
2. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
3. van Gunsteren, W.; Berendsten, H. Angew. Chem., Int. Ed. Engl. 1990, 29, 992.
4. Vaidehi, N.; Wesolowski, T.; Warshel, A. J. Chem. Phys. 1992, 97, 4264.
5. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
6. Miertus, S.; Tomasi, J. Chem. Phys. 1982, 65, 239.
7. Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 1993, 2, 799.
8. Andzelm, J.; Kölmel, C.; Klamt, A. J. Chem. Phys. 1995, 103, 9312.
9. Cramer, C.; Truhlar, D. Chem. Rev. 1999, 99, 2161.
10. Marten, B.; Kim, K.; Cortis, C.; Friesner, R.; Murphy, R.; Ringnalda, M.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775.
11. Bashford, D.; Case, D. Annu. Rev. Phys. Chem. 2000, 51, 129.
12. Pullman, A.; Pullman, B. Q. Rev. Biophys. 1975, 7, 505.
13. Morokuma, K. J. Am. Chem. Soc. 1982, 104, 3732.
14. Chandler, D.; Andersen, H. C. J. Chem. Phys. 1972, 57, 1930.
15. Hirata, F.; Rossky, P. Chem. Phys. Lett. 1981, 83, 329.
16. Hirata, F.; Petitt, B.; Rossky, P. J. Chem. Phys. 1982, 77, 509.
17. Hirata, F.; Rossky, P.; Pettitt, B. J. Chem. Phys. 1983, 78, 4133.
18. Ten-no, S.; Hirata, F.; Kato, S. Chem. Phys. Lett. 1993, 214, 391.
19. Sato, H.; Hirata, F.; Kato, S. J. Chem. Phys. 1996, 105, 1546.
20. Akiyama, R.; Hirata, F. J. Chem. Phys. 1998, 108, 4904.
21. Beglov, D.; Roux, B. J. Phys. Chem. B 1997, 101, 7821.
22. Kovalenko, A.; Hirata, F. Chem. Phys. Lett. 1998, 290, 237.
23. Kovalenko, A.; Hirata, F. J. Chem. Phys. 1999, 110, 10095.
24. Kovalenko, A.; Hirata, F. J. Chem. Phys. 2000, 112, 10391.
25. Kovalenko, A. Three-dimensional RISM theory for molecular liquids and solid-liquid interfaces. In Molecular Theory of Salvation; Hirata, Fumio, Ed.; Understanding Chemical Reactivity (series); Mezey, Paul G., Series Ed.; Kluwer Acadamic Publishers: Dordrecht, The Netherlands, 2003; Vol. 24, pp 169-275.
26. Velde, G.; Bickelhaupt, F.; van Gisbergen, S.; Guerra, C.; Baerends, E.; Snijders, J.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
27. Guerra, C.; Snijders, J.; te Velde, G.; Baerends, E. Theor. Chem. Acc. 1998, 99, 391.
28. ADF2004.01, SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, http://www.scm.com.
29. Baerends, E. J.; Ros, P.; Ellis, D. E. Chem. Phys. 1973, 2, 41.
30. Te Velde, G.; et al. J. Comput. Chem. 2001, 22, 931.
31. Guerra, C.; Snijders, J.; te Velde, G.; Baerends, E. Theor. Chem. Acc. 1998, 99, 391.
32. Hansen, J.; McDonald, I. Theory of Simple Liquids, 2nd ed.; Academic: London, 1986.
33. Perkyns, J. S.; Pettitt, B. M. Chem. Phys. Lett. 1992, 190, 626;
34. J. Chem. Phys. 1992, 97, 7656.
35. Kovalenko, A.; Ten-no, S.; Hirata, F. J. Comput. Chem. 1999, 20, 928.
36. Hirata, F. Bull. Chem. Soc. Jpn. 1998, 71, 1483.
37. Chandler, D.; McCoy, J.; Singer, S. J. Chem. Phys. 1997, 85, 5971.
38. Kovalenko, A.; Hirata, F. J. Phys. Chem. B 1999, 103, 7942.
39. Singer, S. J.; Chandler, D. Mol. Phys. 1985, 55, 621.
40. Allen, M.; Tildesley, D. Computer simulation of liquids; Oxford University Press: New York, 1987.
41. Verslus, L.; Ziegler, T. J. Chem. Phys. 1988, 58, 322.
42. Sato, H.; Kovalenko, A.; Hirata, F. J. Chem. Phys. 2000, 112, 9463.
43. Pye, C.; Ziegler, T. Theor. Chem. Acc. 1999, 101, 396.
44. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
45. Omelyan, I.; Kovalenko, A.; Hirata, F. Chem. Phys. Lett. 2004, 397, 368.
46. Pollack, G.; Kennan, R.; Himm, J.; Can, P. J. Chem. Phys. 1989, 90, 6569.
47. Hall, N.; Smith, B. J. Phys. Chem. A 1998, 102, 3985.
48. Romano, S.; Clementi, E. Int. J. Quantum Chem. 1978, 14, 839.
49. Watanabe, T.; Hashimoto, K.; Takase, H.; Kikuchi, O. J. Mol. Struct. 1997, 597, 113.
50. Giesen, D.; Cramer, C.; Truhlar, D. J. Phys. Chem. B 1995, 99, 7137.
51. Pearson, R. J. Am. Chem. Soc. 1986, 108, 6109.
52. Dolney, D.; Hawkins, G.; Winget, P.; Liotard, D.; Cramer, C.; Truhlar, D. J. Comput. Chem. 2000, 21, 340.
53. Marcus, Y. Ion Solvation; Wiley: Chichester, U.K., 1985.
54. Fox, B.; Beyer, M.; Achatz, U.; Joos, S.; Niedner-Schatteburg, G.; Bondybey, V. J. Phys. Chem. A 2000, 104, 1147.
55. Chambers, C.; Hawkins, G.; Cramer, C.; Truhlar, D. J. Phys. Chem. 1996, 100, 16385.
56. Iijima, K.; Tanaka, K.; Onuma, S. J. Mol. Struct. 1925, 246, 791.
57. Jonsson, P.; Kvick, Å. Acta Crystallog. B 1972, 28, 1822.