Efficient and accurate solvation energy calculation from polarizable continuum models

Journal of Chemical Physics

Volumn 125, Issue 12, 2006, Pages

  Lin, Shiang Tai ^a   Hsieh, Chieh Ming ^a  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CONTINUUM MECHANICS; ELECTROSTATICS; FREE ENERGY; INTEGRAL EQUATIONS; MOLECULAR STRUCTURE;

CAVITY SURFACES; CHARGE DENSITY; ELECTROSTATIC INTERACTION; POLARIZABLE CONTINUUM MODEL (PCM);

ELECTRON ENERGY LEVELS;

EID: 84962463450     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2354489     Document Type: Article

References (41)

1. R. W. Taft, J. L. M. Abboud, M. J. Kamlet, and M. H. Abraham, J. Solution Chem. 14, 153 (1985).
2. M. J. Kamlet, R. M. Doherty, M. H. Abraham, Y. Marcus, and R. W. Taft, J. Phys. Chem. 92, 5244 (1988).
3. J. Schulte, J. Durr, S. Ritter, W. H. Hauthal, K. Quitzsch, and G. Maurer, J. Chem. Eng. Data 43, 69 (1998).
4. S. T. Lin and S. I. Sandler, AIChE J. 45, 2606 (1999).
5. A. Klamt, F. Eckert, and M. Hornig, J. Comput.-Aided Mol. Des. 15, 355 (2001).
6. A. Klamt, F. Eckert, M. Hornig, M. E. Beck, and T. Burger, J. Comput. Chem. 23, 275 (2002).
7. S. T. Lin, J. Chang, S. Wang, W. A. Goddard, and S. I. Sandler. J. Phys. Chem. A 108, 7429 (2004).
8. P. Kollman, Chem. Rev. (Washington, D.C.) 93, 2395 (1993).
9. A. Ben-Naim, Salvation Thermodynamics, 1st ed. (Plenum, New York, 1987).
10. C. J. Cramer and D. G. Truhlar, Chem. Rev. (Washington, D.C.) 99, 2161 (1999).
11. A. Klamt, J. Phys. Chem. 99, 2224 (1995).
12. A. Klamt and F. Eckert, Fluid Phase Equilib. 172, 43 (2000).
13. A. Klamt, V. Jonas, T. Burger, and J. C. W. Lohrenz, J. Phys. Chem. A 102, 5074 (1998).
14. A. Klamt, G. J. P. Krooshof, and R. Taylor, AIChE J. 48, 2332 (2002).
15. S. T. Lin and S. I. Sandler, Ind. Eng. Chem. Res. 41, 899 (2002).
16. J. R. Pliego, Chem. Phys. Lett. 367, 145 (2003).
17. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8552 (1991).
18. V. M. Born, Z. Phys. 1, 45 (1920).
19. J. G. Kirkwood, J. Chem. Phys. 2, 351 (1934).
20. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
21. C. J. F. Bötcher, Theory of Electric Polarisation, 1st ed. (Elsevier, Amsterdam, 1952).
22. J. Tomasi and M. Persico, Chem. Rev. (Washington, D.C.) 94, 2027 (1994).
23. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. (Washington, D.C.) 105, 2999 (2005).
24. S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
25. 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).
26. A. Klamt and G. Schuurmann, J. Chem. Soc., Perkin Trans. 2 1993, 799.
27. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes: The Art of Scientific Computing (Cambridge University Press, New York, 1986).
28. E. Cances, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3032 (1997).
29. S. Miertus and J. Tomasi, Chem. Phys. 65, 239 (1982).
30. J. L. Pascualahuir, E. Silla, J. Tomasi, and R. Bonaccorsi, J. Comput. Chem. 8, 778 (1987).
31. J. Tomasi, B. Mennucci, and E. Cances, J. Mol. Struct. 464, 211 (1999).
32. M. Cossi and V. Barone, J. Chem. Phys. 109, 6246 (1998).
33. H. Li and J. H. Jensen, J. Comput. Chem. 25, 1449 (2004).
34. B. Z. Wang and G. P. Ford, J. Chem. Phys. 97, 4162 (1992).
35. M. L. Connolly, J. Appl. Crystallogr. 16, 548 (1983).
36. J. L. Pascualahuir, E. Silla, and I. Tunon, J. Comput. Chem. 15, 1127 (1994).
37. D. M. Chipman, J. Chem. Phys. 110, 8012 (1999).
38. F. W. Chen and D. M. Chipman, J. Chem. Phys. 119, 10289 (2003).
39. A. K. Rappe and W. A. Goddard, J. Phys. Chem. 95, 3358 (1991).
40. CERIUS2, Molecular Simulations Inc., San Diego, CA, 1999.
41. S. L. Mayo, B. D. Olafson, and W. A. Goddard, J. Phys. Chem. 94, 8897 (1990).