Development of classical molecule-surface interaction potentials based on density functional theory calculations: Investigation of force field representability

Journal of Physical Chemistry C

Volumn 116, Issue 37, 2012, Pages 19781-19788

  Johnston, Karen ^a   Herbers, Claudia R ^b   Van Der Vegt, Nico F A ^b  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION STRUCTURES; CLASSICAL FORCE FIELDS; COMPLEX ADSORPTIONS; COMPUTING TIME; COULOMBIC POTENTIALS; DATA SETS; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONAL THEORY CALCULATIONS; FORCE FIELD PARAMETRIZATION; FORCE FIELDS; INTERACTION POTENTIALS; LENNARD JONES; LONG RANGE INTERACTIONS; LOW ENERGIES; MOLECULE SURFACE; PHYSISORBED; REFERENCE DATA; REPRESENTABILITY; SURFACE SITES;

ADSORPTION; ALUMINA; ETHANOL; LENNARD-JONES POTENTIAL; MOLECULES;

DENSITY FUNCTIONAL THEORY;

EID: 84866647039     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3044187     Document Type: Article

References (35)

1. Tersoff, J. Phys. Rev. B 1989, 39, 5566
2. Bartók, A. P.; Payne, M. C.; Kondor, R.; Csányi, G. Phys. Rev. Lett. 2010, 104, 136403
3. Daw, M. S.; Baskes, M. I. Phys. Rev. B 1984, 29, 6443-6453
4. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657
5. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225
6. Hermans, J.; Berendsen, H. J. C.; van Gunsteren, W. F.; Postma, J. P. M. Biopolymers 1984, 23, 1513
7. Oostenbrink, C.; Villa, A.; Mark, A. E.; van Gunsteren, W. F. J. Comput. Chem. 2004, 25, 1656-1676
8. Schuler, L. D.; Daura, X.; van Gunsteren, W. F. J. J. Comput. Chem. 2001, 22, 1205
9. Weiner, P. K.; Kollman, P. A. J. Comput. Chem. 1981, 2, 287
10. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179
11. Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E.; DeBolt, S.; Ferguson, D.; Seibel, G.; Kollman, P. A. Comput. Phys. Commun. 1995, 91, 1
12. Bandura, A. V.; Kubicki, J. D. J. Phys. Chem. B 2003, 107, 11072
13. McCarthy, M. I.; Schenter, G. K.; Scamehorn, C. A.; Nicholas, J. B. J. Phys. Chem. 1996, 100, 16989-16995
14. Borodin, O.; Smith, G. D.; Bandyopadhyaya, R.; Byutner, O. Macromolecules 2003, 36, 7873
15. Schravendijk, P.; van der Vegt, N. F. A.; Delle Site, L.; Kremer, K. Chem. Phys. Chem. 2005, 6, 1866
16. Cole, D. J.; Payne, M. C.; Csányi, G.; Spearing, S. M.; Ciacchi, L. C. J. Chem. Phys. 2007, 127, 204704
17. Iori, F.; Felice, R. D.; Molinari, E.; Corni, S. J. Comput. Chem. 2008, 30, 1465
18. Youngs, T. G. A.; Wever, D.; Gladden, L. F.; Hardacre, C. J. Phys. Chem. C 2009, 113, 21342
19. Herbers, C. R.; Johnston, K.; van der Vegt, N. F. A. Phys. Chem. Chem. Phys. 2011, 13, 10577
20. Johnston, K.; Harmandaris, V. J. Phys. Chem. C 2011, 115, 14707
21. Schneider, J.; Colombi Ciacchi, L. J. Chem. Theory Comput. 2011, 7, 473-484
22. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115
23. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15
24. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401
25. Gulans, A.; Puska, M. J.; Nieminen, R. M. Phys. Rev. B 2009, 79, 201105(R)
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
27. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396(E)
28. Perdew, J. P.; Burke, K.; Zupan, A.; Ernzerhof, M. J. Chem. Phys. 1998, 108, 1522
29. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953
30. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
31. Henkelman, G.; Arnaldsson, A.; Jonsson, H. Comput. Mater. Sci. 2006, 36, 254-360
32. Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. J. Comput. Chem. 2007, 28, 899-908
33. Tang, W.; Sanville, E.; Henkelman, G. J. Phys.: Condens. Matter 2009, 21, 084204
34. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435-447
35. Borck, O.; Schröder, E. J. Phys.: Condens. Matter 2006, 18, 1