Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas

Journal of Chemical Physics

Volumn 130, Issue 7, 2009, Pages

  Su, Peifeng ^a   Li, Hui ^a  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SOLVATION; SPHERES; SURFACE PHENOMENA; SWITCHING FUNCTIONS;

ATOMIC COORDINATES; CONDUCTOR-LIKE SCREENING SOLVATION MODELS; DENSITY FUNCTIONAL; FIXED POINTS; GEOMETRY OPTIMIZATIONS; HARTREE-FOCK; MOLECULAR CAVITIES; SOLVATION ENERGIES; VARIABLE AREAS;

POTENTIAL ENERGY;

EID: 84962433811     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3077917     Document Type: Article

References (29)

1. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. (Washington, D.C.) 105, 2999 (2005).
2. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 0301-0104 10.1016/0301-0104(81)85090-2 55, 117 (1981).
3. E. Cances, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 10.1063/1.474659 107, 3032 (1997).
4. A. Klamt and G. Schuurmann, J. Chem. Soc., Perkin Trans. 2 1993, 799.
5. T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)00541-B 240, 253 (1995).
6. V. Barone and M. Cossi, J. Phys. Chem. A 1089-5639 10.1021/jp9716997 102, 1995 (1998).
7. D. M. Chipman, Theor. Chem. Acc. 1432-881X 10.1007/s00214-001-0302-1 107, 80 (2002); D. M. Chipman and M. Dupuis, Theor. Chem. Acc. 1432-881X 10.1007/s00214-001-0303-0 107, 90 (2002).
8. R. Cammi and J. Tomasi, J. Chem. Phys. 0021-9606 10.1063/1.467506 101, 3888 (1994).
9. V. Barone, M. Cossi, and J. Tomasi, J. Comput. Chem. 19, 404 (1998).
10. E. Cances and B. Mennucci, J. Chem. Phys. 109, 249 (1998).
11. E. Cances, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 10.1063/1.476559 109, 260 (1998); M. Cossi and V. Barone, J. Chem. Phys. 0021-9606 10.1063/1.477265 109, 6246 (1998); B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 0021-9606 10.1063/1.478591 110, 6858 (1999).
12. T. N. Truong and E. V. Stefanovich, J. Chem. Phys. 0021-9606 10.1063/1.470048 103, 3709 (1995).
13. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Comput. Chem. 0192-8651 10.1002/jcc.10189 24, 669 (2003).
14. D. M. York and M. Karplus, J. Phys. Chem. A 1089-5639 10.1021/jp992097l 103, 11060 (1999); J. Khandogin, B. A. Gregersen, W. Thiel, and D. M. York, J. Phys. Chem. B 1089-5647 10.1021/jp044062d 109, 9799 (2005).
15. H. M. Senn, P. M. Margl, R. Schmid, T. Ziegler, and P. E. Blochl, J. Chem. Phys. 0021-9606 10.1063/1.1528890 118, 1089 (2003).
16. J. L. Pascualahuir, E. Silla, and I. Tunon, J. Comput. Chem. 0192-8651 10.1002/jcc.540151009 15, 1127 (1994); E. Silla, I. Tunon, and J. L. Pascualahuir, J. Comput. Chem. 0192-8651 10.1002/jcc.540120905 12, 1077 (1991); E. Silla, F. Villar, O. Nilsson, J. L. Pascualahuir, and O. Tapia, J. Mol. Graphics 0263-7855 10.1016/0263-7855(90)80059-O 8, 168 (1990); J. L. Pascualahuir and E. Silla, J. Comput. Chem. 0192-8651 10.1002/jcc.540110907 11, 1047 (1990).
17. C. S. Pomelli, J. Comput. Chem. 0192-8651 10.1002/jcc.20076 25, 1532 (2004).
18. H. Li and J. H. Jensen, J. Comput. Chem. 0192-8651 10.1002/jcc.20072 25, 1449 (2004).
19. M. Cossi, G. Scalmani, N. Rega, and V. Barone, J. Chem. Phys. 0021-9606 10.1063/1.1480445 117, 43 (2002).
20. P. Pulay, Mol. Phys. 0026-8976 10.1080/00268976900100941 17, 197 (1969).
21. W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 0021-9606 10.1063/1.442716 76, 637 (1982).
22. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 0192-8651 10.1002/jcc.540141112 14, 1347 (1993); M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, New York, 2005).
23. J. Tomasi, B. Mennucci, and E. Cances, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/S0166-1280(98)00553-3 464, 211 (1999).
24. H. Li, C. S. Pomelli, and J. H. Jensen, Theor. Chem. Acc. 1432-881X 10.1007/s00214-002-0427-x 109, 71 (2003).
25. C. S. Pomelli, J. Tomasi, and V. Barone, Theor. Chem. Acc. 1432-881X 10.1007/s002140000239 105, 446 (2001).
26. J. Baker, A. Kessi, and B. Delley, J. Chem. Phys. 0021-9606 10.1063/1.471864 105, 192 (1996).
27. J. Ivanic and K. Ruedenberg, Theor. Chem. Acc. 106, 339 (2001). 1432-881X
28. D. E. Smith and L. X. Dang, J. Chem. Phys. 0021-9606 10.1063/1.466363 100, 3757 (1994).
29. H. Robinson, M. C. Ang, Y. G. Gao, M. T. Hay, Y. Lu, and A. H. J. Wang, Biochemistry 38, 5677 (1999). 0006-2960