Simulation methods for chemically specific modeling of electrochemical interfaces

Electrochimica Acta

Volumn 46, Issue 2-3, 2000, Pages 239-245

  Halley, J W ^a   Schelling, P ^b   Duan, Y ^a  

^a University of Minnesota   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CURVE FITTING; ELECTRONIC STRUCTURE; INTERFACES (MATERIALS); MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POLYELECTROLYTES;

DENSITY FUNCTIONAL METHODS; ELECTROCHEMICAL INTERFACES; HARTREE-FOCK BASED METHOD;

ELECTROCHEMISTRY;

EID: 0034314561     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0013-4686(00)00578-8     Document Type: Article

References (22)

1. Halley J.W., Smith B.B., Walbran S., Curtiss L.A., Rigney R.O., Sujianto A., Hung N.C., Yonco R.M., Nagy Z. J. Chem. Phys. 110:1999;6538.
2. Smith B., Halley J.W. J. Chem. Phys. 101:1994;10915.
3. Straus J.B., Calhoun A., Voth G.A. J. Chem. Phys. 102:1995;529.
4. D.A. Rose and I. Benjamin, Chem. Phys. Lett., 234, 209 (1995); J. Chem. Phys., 100, 3545 (1994).
5. D.A. Rose and I. Benjamin, Chem. Phys. Lett., 234, 209 (1995); J. Chem. Phys., 100, 3545 (1994).
6. Price D.L., Halley J.W. J. Chem. Phys. 102:1995;6603.
7. Price D.L., Halley J.W. Phys. Rev. B38:1988;9357.
8. W. Schmickler and D. Henderson, J. Chem. Phys., 80, 3381 (1984); J.P. Badiali et al., J. Electroanal. Chem. 143, 173 (1983); A. Kovalenko and F. Hirata, J. Chem. Phys. 110, 10095 (1999).
9. W. Schmickler and D. Henderson, J. Chem. Phys., 80, 3381 (1984); J.P. Badiali et al., J. Electroanal. Chem. 143, 173 (1983); A. Kovalenko and F. Hirata, J. Chem. Phys. 110, 10095 (1999).
10. W. Schmickler and D. Henderson, J. Chem. Phys., 80, 3381 (1984); J.P. Badiali et al., J. Electroanal. Chem. 143, 173 (1983); A. Kovalenko and F. Hirata, J. Chem. Phys. 110, 10095 (1999).
11. Walbran S., Mazzolo A., Halley J.W., Price D.L. J. Chem. Phys. 109:1998;8076.
12. Jackson J.D. Classical Electrodynamics. 1975;J. Wiley and Sons, New York. sec. 6.7.
13. S. Walbran, thesis, University of Minnesota (1998) (unpublished).
14. Elstner M., Porezag D., Jungnickel G., Elsner J., Haugk M., Frauenheim T., Suhai S., Seifert G. Phys. Rev. B58:1998;7260.
15. Schelling P.K., Halley J.W., Yu N. Phys. Rev. B58:1998;1279.
16. P. Schelling, thesis, University of Minnesota (1999) (unpublished).
17. Mehl M., Papaconstantopoulos D. Phys. Rev. B54:1996;4519.
18. Benedek R. Phys. Rev. B54:1999;7697.
19. Lin B., Halley J.W., Boinske P.T. J. Chem. Phys. 105:1996;1668.
20. Johnson J., Saboungi M.-L., Price D.L., Ansell S., Russell T.P., Halley J.W., Nielsen B. J. Chem. Phys. 109:1998;7005.
21. Halley J.W., Boinske P.T., Curtiss L., Lin B., Sujiatano A. Computer Aided Materials Design. 3:1996;385.
22. Koper M.T.M., Jansen A.P.J., van Santen R.A., Lukkien J.J., Hilbers P.A.J. J. Chem. Phys. 109:1998;6051.