Comparison of theoretical models of solvation

International Journal of Quantum Chemistry

Volumn 60, Issue 7, 1996, Pages 1585-1594

  Stavrev, Krassimir K ^a   Tamm, Toomas ^a   Zerner, Michael C ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84961981812     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)60:7<1585::AID-QUA40>3.0.CO;2-Z     Document Type: Review

References (53)

1. C. J. Cramer and D. G. Truhlar, Rev. Comput. Chem. 6, 1 (1993).
2. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
3. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
4. U. C. Singh and P. A. Kollman, J. Comput. Chem. 7, 718 (1987).
5. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
6. J. Gao, J. Phys. Chem. 96, 6432 (1992).
7. J. Gao and X. Xia, Science 258, 631 (1992).
8. J. Gao, J. Am. Chem. Soc. 117, 8600 (1995).
9. M. A. Thompson and G. K. Schenter, J. Phys. Chem. 99, 6374 (1995).
10. M. M. Karelson, T. Tamm, A. R. Katritzky, S. J. Cato, and M. C. Zerner, Tetrahedron Comput. Method. 2, 295 (1989).
11. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Reploge, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Detrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. Pople, Gaussian (Gaussian, Inc., Pittsburgh, PA).
12. A. Klamt and G. Schüürmann, J. Chem. Soc., Perkin Trans. 2, 799 (1993).
13. MOPAC Version 7.0 © (Fujitsu Ltd., 1993).
14. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8305 (1991).
15. C. J. Cramer and D. G. Truhlar, Science 256, 213 (1992).
16. C. J. Cramer and D. G. Truhlar, J. Comput. Chem. 13, 1089 (1992).
17. D. J. Giesen, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. 99, 7137 (1995).
18. D. G. Truhlar, presented at the ACS meeting (New Orleans, March 1996).
19. C. J. Cramer and D. G. Truhlar, AMSOL (Program 606 Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN).
20. A. Ben-Naim, Water and Aqueous Solutions (Plenum Press, New York, 1974).
21. A. Ben-Naim, J. Phys. Chem. 82, 792 (1978).
22. A. Ben-Naim, Solvation Thermodynamics (Plenum Press, New York, 1987).
23. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
24. J. Hylton, R. E. Christoffersen, and G. G. Hall, Chem. Phys. Lett. 26, 501 (1974).
25. O. Tapia and O. Goscinski, Mol. Phys. 29, 1653 (1975).
26. J.-L. Rivail and D. Rinaldi, Chem. Phys. 18, 233 (1976).
27. M. M. Karelson and M. C. Zerner, J. Phys. Chem. 96, 6949 (1992).
28. S. Miertuŝ, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
29. K. K. Stavrev, T. Tamm, and M. C. Zerner, 4th Conference on Current Trends in Computational Chemistry (Vicksburg, MS, Nov. 3-4, 1995), p. 111.
30. T. Fox and N. Rösch, J. Mol. Struct. (Theochem) 276, 2791 (1992).
31. M. Born, Z. Physi. 1, 45 (1920).
32. I. Fischer-Hjalmars and A. Henriksson-Enflo, Chem. Phys. 24, 167 (1977).
33. G. Klopman and P. Andreozzi, Theor. Chim. Acta (Berl.) 55, 77 (1980).
34. R. Constanciel and R. Contreras, Theor. Chim. Acta (Berl.) 65, 1 (1984).
35. R. Contreras and A. Aizman, Int. J. Quantum Chem. 27, 293 (1985).
36. T. Kozaki, K. Morihashi, and O. Kikuchi, J. Am. Chem. Soc. 111, 1547 (1989).
37. M. Karelson, T. Tamm, and M. C. Zerner, J. Phys. Chem. 97, 11901 (1993).
38. R. A. Pierotti, Chem. Rev. 76, 717 (1976).
39. R. B. Hermann, J. Phys. Chem. 76, 2754 (1972).
40. R. B. Hermann, J. Phys. Chem. 79, 163 (1975).
41. G. D. Rose, A. R. Geselowitz, G. J. Lesser, R. H. Lee, and M. H. Zehfus, Science 229, 834 (1985).
42. N. Rösch and M. C. Zerner, J. Phys. Chem. 98, 5817 (1994).
43. M. Karelson, A. R. Katritzky, M. Szafran, and M. C. Zerner, J. Chem. Soc., Perkin Trans., 195 (1990).
44. M. Karelson, A. R. Katritzky, M. Szafran, and M. C. Zerner, J. Org. Chem. 54, 6030 (1989).
45. M. C. Zerner, G. H. Loew, R. F. Kirchner, and U. T. Müller-Westerhoff, J. Am. Chem. Soc. 102, 589 (1980).
46. J. E. Ridley and M. C. Zerner, Theor. Chim. Acta (Berl.) 32, 111 (1973).
47. A. Bacon and M. Zerner, Theor. Chim. Acta (Berl.) 53, 21 (1979).
48. M. C. Zerner, ZINDO program package (Quantum Theory Project, University of Florida, Gainesville, FL).
49. J. L. Pascual-Ahuir, E. Silla, J. Tomasi, and R. Bonaccorsi, J. Comput. Chem. 8, 778 (1987).
50. A. Bondi, J. Phys. Chem. 68, 441 (1964).
51. S. Cabani, P. Gianni, V. Mollica, and L. Lepori, J. Sol. Chem 10, 563 (1981).
52. CODESSA © 1995 (University of Florida; distributed by SemiChem, Inc. 7128 Summit, Shawnee, KS 66216).
53. R. H. Petrucci and W. S. Harwood, General Chemistry: Principles and Modern Applications (Prentice Hall, Englewood Cliffs, NH, 1993).