Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models

Chemical Physics Letters

Volumn 509, Issue 1-3, 2011, Pages 77-87

  Lange, Adrian W ^a   Herbert, John M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MATHEMATICAL OPERATORS; MATRIX ALGEBRA; QUANTUM CHEMISTRY; SOLVATION;

DISCRETIZATIONS; INTEGRAL OPERATORS; MATRIX EQUATIONS; POLARIZABLE CONTINUUMS; SOLVATION ENERGY; SOLVATION MODELS;

INTEGRAL EQUATIONS;

EID: 84962360307     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.04.092     Document Type: Article

References (50)

1. J. Tomasi, and M. Persico Chem. Rev. 94 1994 2027
2. D.M. Chipman Theor. Chem. Acc. 107 2002 80
3. J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105 2005 2999
4. S. Miertus, E. Scrocco, and J. Tomasi Chem. Phys. 55 1981 117
5. A. Klamt, and G. Schüürmann J. Chem. Soc. Perkin Trans. 2 1993 799
6. V. Barone, and M. Cossi J. Phys. Chem. A 102 1998 1995
7. T.N. Truong, U.N. Nguyen, and E.V. Stefanovich Int. J. Quantum Chem. Symp. 30 1996 1615
8. E. Cancs, B. Mennucci, and J. Tomasi J. Chem. Phys. 107 1997 3032
9. B. Mennucci, E. Cancs, and J. Tomasi J. Phys. Chem. B 101 1997 10506
10. B. Mennucci, R. Cammi, and J. Tomasi J. Chem. Phys. 109 1998 2798
11. E. Cancs, and B. Mennucci J. Chem. Phys. 114 2001 4744
12. D.M. Chipman J. Chem. Phys. 112 2000 5558
13. E. Cancs, and B. Mennucci J. Math. Chem. 23 1998 309
14. A.W. Lange, and J.M. Herbert J. Chem. Phys. 133 2010 244111
15. M. Cossi, G. Scalmani, N. Rega, and V. Barone J. Chem. Phys. 117 2002 43
16. D.M. Chipman, and M. Dupuis Theor. Chem. Acc. 107 2002 90
17. F. Lipparini, G. Scalmani, B. Mennucci, E. Cancs, M. Caricato, and M.J. Frisch J. Chem. Phys. 133 2010 014106
18. M. Cossi, N. Rega, G. Scalmani, and V. Barone J. Chem. Phys. 114 2001 5691
19. P. Su, and H. Li J. Chem. Phys. 130 2009 074109
20. G. Scalmani, and M.J. Frisch J. Chem. Phys. 132 2010 114110
21. A.W. Lange, and J.M. Herbert J. Phys. Chem. Lett. 1 2010 556
22. D.M. Chipman J. Chem. Phys. 124 2006 224111
23. J.L. Pascual-Ahuir, and E. Silla J. Comput. Chem. 11 1990 1047
24. E. Silla, I. Tuñon, and J.L. Pascual-Ahuir J. Comput. Chem. 12 1991 1077
25. J.L. Pascual-Ahuir, E. Silla, and I. Tuñon J. Comput. Chem. 15 1994 1127
26. C.S. Pomelli J. Comput. Chem. 25 2004 1532
27. C.S. Pomelli B. Mennucci, R. Cammi, Continuum Solvation Models in Chemical Physics 2007 Willey Chichester, UK 49 63
28. D.M. York, and M. Karplus J. Phys. Chem. A 103 1999 11060
29. H. Li, and J.H. Jensen J. Comput. Chem. 25 2004 1449
30. H.M. Senn, P.M. Margl, R. Schmid, T. Ziegler, and P.E. Blöchl J. Chem. Phys. 118 2003 1089
31. V.I. Lebedev USSR Comp. Math. Math+ 15 1975 44
32. M. Cossi, B. Mennucci, and R. Cammi J. Comput. Chem. 17 1996 57
33. B.A. Gregersen, and D.M. York J. Chem. Phys. 122 2005 194110
34. Y. Wang, and H. Li J. Chem. Phys. 131 2009 206101
35. E.O. Purisima, and S.H. Nilar J. Comput. Chem. 16 1995 681
36. A.W. Lange, and J.M. Herbert J. Chem. Phys. 134 2011 117102
37. J. Wang, P. Cieplak, and P.A. Kollman J. Comput. Chem. 21 2000 1049
38. A. Bondi J. Phys. Chem. 68 1964 441
39. R.S. Rowland, and R. Taylor J. Phys. Chem. 100 1996 7384
40. B. Lee, and F.M. Richards J. Mol. Biol. 55 1971 379
41. Y. Shao Phys. Chem. Chem. Phys. 8 2006 3172
42. A.W. Lange, and J.M. Herbert J. Am. Chem. Soc. 131 2009 3913
43. M.W. Schmidt J. Comput. Chem. 14 1993 1347
44. A. Klamt, B. Mennucci, J. Tomasi, V. Barone, C. Curutchet, M. Orozco, and F.J. Luque Acc. Chem. Res. 42 2009 489
45. J.P. Guthrie, and I. Povar Can. J. Chem. 87 2009 1154
46. V. Barone, M. Cossi, and J. Tomasi J. Chem. Phys. 107 1997 3210
47. N.A. Baker, D. Sept, S. Joseph, M.J. Holst, and J.A. McCammon Proc. Natl. Acad. Sci. USA 98 2001 10037
48. S.Y. Yu, W. Geng, and G.W. Wei J. Chem. Phys. 126 2007
49. Y.C. Zhou, M. Feig, and G.W. Wei J. Comput. Chem. 29 2008 87
50. E. Yap, and T. Head-Gordon J. Chem. Theory Comput. 6 2010 2214