New formulation and implementation for volume polarization in dielectric continuum theory

Journal of Chemical Physics

Volumn 124, Issue 22, 2006, Pages

  Chipman, Daniel M ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CONTINUUM MECHANICS; DIELECTRIC MATERIALS; ELECTRIC FIELD EFFECTS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; POISSON EQUATION; POLARIZATION; PROBLEM SOLVING;

BULK SOLVATION EFFECTS; DIELECTRIC CONTINUUM THEORY; SOLVATION ENERGY; SURFACE POLARIZATION;

QUANTUM ELECTRONICS;

EID: 84961981082     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2203068     Document Type: Article

References (63)

1. J. Tomasi and M. Persico, Chem. Rev. 0009-2665 94, 2027 (1994).
2. C. J. Cramer and D. G. Truhlar, Chem. Rev. 0009-2665 10.1021/cr960149m 99, 2161 (1999).
3. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 0009-2665 10.1021/cr9904009 105, 2999 (2005).
4. M. Born, Z. Phys. 1, 45 (1920).
5. J. G. Kirkwood, J. Chem. Phys. 2, 351 (1934).
6. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
7. C. J. F. Böttcher, Theory of Electric Polarization (Elsevier, Amsterdam, 1973).
8. K. V. Mikkelsen, H. Ågren, H. J. A. Jensen, and T. Helgaker, J. Chem. Phys. 89, 3086 (1988).
9. M. M. Karelson, T. Tamm, A. R. Katritzky, S. J. Kato, and M. C. Zerner, Tetrahedron Computer Methodology 2, 295 (1989).
10. M. W. Wong, M. J. Frisch, and K. B. Wiberg, J. Am. Chem. Soc. 113, 4776 (1991).
11. J.-L. Rivail and D. Rinaldi, in Computational Chemistry, Review of Current Trends, edited by, J. Leszczynski, (World Scientific, New York, 1995), p. 139.
12. M. K. Gilson, K. A. Sharp, and B. H. Honig, J. Comput. Chem. 9, 327 (1987).
13. M. E. Davis and J. A. McCammon, J. Comput. Chem. 10, 386 (1989).
14. M. Holst and F. Saied, J. Comput. Chem. 14, 105 (1993).
15. D. J. Tannor, B. Marten, R. Murphy, R. A. Friesner, D. Sitkoff, A. Nicholls, M. Ringnalda, W. A. Goddard, and B. Honig, J. Am. Chem. Soc. 116, 11875 (1994).
16. J. L. Chen, L. Noodleman, D. A. Case, and D. Bashford, J. Phys. Chem. 98, 11059 (1994).
17. S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
18. A. A. Rashin and K. Namboodiri, J. Phys. Chem. 91, 6003 (1987).
19. H. Hoshi, M. Sakurai, Y. Inoue, and R. Chjô, J. Chem. Phys. 87, 1107 (1987).
20. R. J. Zauhar and R. S. Morgan, J. Comput. Chem. 9, 171 (1988).
21. J. Tomasi, R. Bonaccorsi, R. Cammi, and F. J. Olivares del Valle, J. Mol. Struct.: THEOCHEM 234, 401 (1991).
22. G. E. Chudinov, D. V. Napolov, and M. V. Basilevsky, Chem. Phys. 160, 41 (1992).
23. Y. N. Vorobjev, J. A. Grant, and H. A. Scheraga, J. Am. Chem. Soc. 114, 3189 (1992).
24. G. Rauhut, T. Clark, and T. Steinke, J. Am. Chem. Soc. 115, 9174 (1993).
25. F. J. Luque, M. J. Negre, and M. Orozco, J. Phys. Chem. 97, 4386 (1993).
26. R. Bharadwaj, A. Windemuth, S. Sridharan, B. Honig, and A. Nicholls, J. Comput. Chem. 16, 898 (1995).
27. G. A. Tawa, R. L. Martin, L. R. Pratt, and T. V. Russo, J. Phys. Chem. 100, 1515 (1996).
28. J. B. Foresman, T. A. Keith, K. B. Wiberg, J. Snoonian, and M. J. Frisch, J. Phys. Chem. 100, 16098 (1996).
29. N. Rega, M. Cossi, and V. Barone, Chem. Phys. Lett. 293, 221 (1998).
30. D. M. Chipman, J. Chem. Phys. 104, 3276 (1996).
31. D. M. Chipman, J. Chem. Phys. 106, 10194 (1997).
32. C.-G. Zhan, J. Bentley, and D. M. Chipman, J. Chem. Phys. 108, 177 (1998).
33. C.-G. Zhan, D. W. Landry, and R. L. Ornstein, J. Am. Chem. Soc. 122, 2621 (2000).
34. D. M. Chipman, J. Chem. Phys. 120, 5566 (2004).
35. D. M. Chipman, J. Chem. Phys. 110, 8012 (1999).
36. D. M. Chipman, J. Chem. Phys. 112, 5558 (2000).
37. D. M. Chipman, Theor. Chem. Acc. 107, 80 (2002).
38. D. M. Chipman and M. Dupuis, Theor. Chem. Acc. 107, 90 (2002).
39. D. M. Chipman, J. Chem. Phys. 116, 10129 (2002).
40. F. Chen and D. M. Chipman, J. Chem. Phys. 119, 10289 (2003).
41. E. Canc̀s and B. Mennucci, J. Chem. Phys. 114, 4744 (2001).
42. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998).
43. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Chem. Phys. 114, 5691 (2001).
44. A. Klamt and G. Schüürmann, J. Chem. Soc., Perkin Trans. 2, 0300-9580 799 (1993).
45. J. Andzelm, C. Kölmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995).
46. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Comput. Chem. 24, 669 (2003).
47. C.-G. Zhan and D. M. Chipman, J. Chem. Phys. 109, 10543 (1998).
48. C.-G. Zhan, D. W. Landry, and R. L. Ornstein, J. Phys. Chem. A 104, 7672 (2000).
49. X. Chen and C.-G. Zhan, J. Phys. Chem. A 108, 6407 (2004).
50. C.-G. Zhan and D. M. Chipman, J. Chem. Phys. 110, 1611 (1999).
51. D. M. Chipman, Theor. Chem. Acc. 111, 61 (2004).
52. D. M. Chipman, J. Phys. Chem. A 106, 7413 (2002).
53. D. M. Chipman, J. Chem. Phys. 118, 9937 (2003).
54. D. M. Chipman and F. Chen, J. Chem. Phys. 124, 144507 (2006).
55. J. D. Jackson, Classical Electrodynamics, 3rd ed. (Wiley, New York, 1999).
56. A. J. Ben-Naim, J. Phys. Chem. 82, 782 (1978).
57. V. I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 15, 48 (1975).
58. V. I. Lebedev and D. N. Laikov, Dokl. Math. 59, 477 (1999).
59. E. O. Purisma and S. H. Nilar, J. Comput. Chem. 16, 681 (1995).
60. J. Bentley, J. Phys. Chem. A 102, 6043 (1998).
61. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
62. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
63. T. Clark, J. Chandrasekhar, G. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983).