Origin and control of superlinear polarizability scaling in chemical potential equalization methods

Journal of Chemical Physics

Volumn 128, Issue 14, 2008, Pages

  Lee Warren, G ^a   Davis, Joseph E ^a   Patel, Sandeep ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; CHARGE TRANSFER; CHEMICAL POTENTIAL; CONSTRAINT THEORY; MOLECULAR MODELING; NUMERICAL METHODS; POLARIZATION; TOPOLOGY;

CHARGE CONSTRAINTS; CHEMICAL POTENTIAL EQUALIZATION METHODS; LINEAR POLARIZABILITY; MOLECULAR CHARGE CONSTRAINTS; MOLECULAR SIZE; SUPERLINEAR POLARIZABILITY SCALING;

LINEAR EQUATIONS;

BIOPOLYMER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; STATISTICAL MODEL;

BIOPOLYMERS; COMPUTER SIMULATION; ELECTROSTATICS; LINEAR MODELS; MODELS, CHEMICAL; MODELS, MOLECULAR;

EID: 42149178358     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2872603     Document Type: Article

References (28)

1. Y.-P. Liu, K. Kim, B. J. Berne, R. A. Friesner, and S. W. Rick, J. Chem. Phys. 108, 4739 (1998).
2. J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 110, 741 (1999).
3. G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. Cao, R. B. Murphy, R. Zhou, and T. A. Halgren, J. Comput. Chem. 23, 1515 (2002).
4. H. A. Stern, G. A. Kaminski, J. L. Banks, R. Zhou, B. J. Berne, and R. A. Friesner, J. Phys. Chem. B 103, 4730 (1999).
5. R. Chelli, P. Procacci, R. Righini, and S. Califano, J. Chem. Phys. 111, 8569 (1999).
6. R. Chelli and P. Procacci, J. Chem. Phys. 118, 1571 (2003).
7. R. Chelli and P. Procacci, J. Phys. Chem. B 108, 16995 (2004).
8. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc. 108, 4315 (1986).
9. A. K. Rapṕ and W. A. Goddard III, J. Phys. Chem. 95, 3358 (1991).
10. D. M. York and W. Yang, J. Chem. Phys. 104, 159 (1996).
11. G. Tabacchi, C. J. Mundy, J. Hutter, and M. Parrinello, J. Chem. Phys. 117, 1416 (2002).
12. K. Shimizu, H. Chaimovich, J. P. S. Farah, L. G. Dias, and D. L. Bostick, J. Phys. Chem. B 108, 4171 (2004).
13. A. J. Stone, C. Hättig, G. Jansen, and J. G. ngyán, Mol. Phys. 89, 595 (1996).
14. K. J. Miller, J. Am. Chem. Soc. 112, 8533 (1990).
15. J. Chen and T. J. Martínez, Chem. Phys. Lett. 438, 315 (2007).
16. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
17. R. A. Nistor, J. G. Polihronov, M. H. Müser, and N. J. Mosey, J. Chem. Phys. 125, 094108 (2006).
18. R. Chelli and P. Procacci, J. Chem. Phys. 117, 9175 (2002).
19. R. Chelli, M. Pagliai, P. Procacci, G. Cardini, and V. Schettino, J. Chem. Phys. 122, 074504 (2005).
20. C. C. J. Roothaan, J. Chem. Phys. 19, 1445 (1951).
21. C. C. J. Roothaan and K. Ruedenberg, J. Chem. Phys. 22, 765 (1954).
22. S. Patel and C. L. Brooks III, J. Comput. Chem. 25, 1 (2004).
23. J. Morales and T. J. Martínez, J. Phys. Chem. A 105, 2842 (2001).
24. J. Morales and T. J. Martínez, J. Phys. Chem. A 108, 3076 (2004).
25. P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. 119, 11001 (2003).
26. M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger, and J. G. Snijders, Phys. Rev. Lett. 88, 186401 (2002).
27. T. J. Giese and D. M. York, J. Chem. Phys. 120, 9903 (2004).
28. B. Kirtman, J. L. Toto, K. A. Robins, and M. Hasan, J. Chem. Phys. 102, 5350 (1995).