Pair potentials from diffraction data on liquids: A neural network solution

Journal of Chemical Physics

Volumn 123, Issue 17, 2005, Pages

  Tóth, Gergely ^a   Király, Norbert ^a   Vrabecz, Attila ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

MECHANICAL PAIR POTENTIALS; ONE-COMPONENT SYSTEMS; PAIR INTERACTIONS; STRUCTURE FACTORS;

DIFFRACTION; FLOW INTERACTIONS; ITERATIVE METHODS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NEURAL NETWORKS; THEOREM PROVING;

INVERSE KINEMATICS;

EID: 27644529279     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2102887     Document Type: Article

References (37)

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
2. R. Haberlandt, S. Fritzsche, G. Peinel, and K. Heinzinger, Molekular-Dynamik (Vieweg, Wiesbaden, 1995).
3. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, London, 1996).
4. R. L. Henderson, Phys. Lett. A 49, 197 (1974).
5. J. Zwicker and R. Lovett, J. Chem. Phys. 93, 6752 (1990).
6. G. Tóth and A. Baranyai, Trends in Statistical Physics 3, 165 (2000).
7. A. Baranyai and R. Schiller, Statisztikus Mechanika Vegýszeknek (Akad́miai, Budapest, 2003).
8. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986).
9. W. Schommers, Phys. Lett. A 43, 157 (1973).
10. L. Reatto, Phys. Rev. B 26, 130 (1982).
11. L. Reatto, Philos. Mag. A 58, 37 (1988).
12. A. P. Lyubartsev and A. Laaksoonen, Phys. Rev. E 52, 3730 (1995).
13. A. K. Soper, Chem. Phys. 202, 295 (1995).
14. G. C. Rutledge, Phys. Rev. E 63, 021111 (2001).
15. G. Tóth, J. Chem. Phys. 115, 4770 (2001).
16. G. Tóth, J. Chem. Phys. 118, 3949 (2003).
17. N. G. Almarza and E. Lomba, Phys. Rev. E 68, 011202 (2003).
18. N. G. Almarza and E. Lomba, Phys. Rev. E 70, 021203 (2004).
19. E. Bourasseau, M. Haboudou, A. Boutin, A. H. Fuchs, and P. Ungerer, J. Chem. Phys. 118, 3020 (2003).
20. N. B. Wilding, J. Chem. Phys. 119, 12163 (2003).
21. A. K. Soper, Mol. Phys. 99, 1503 (2001).
22. C. Russ, M. Brunner, C. Bechinger, and H. H. von Grünberg, Europhys. Lett. 69, 468 (2005).
23. R. L. McGreevy and L. Pusztai, Mol. Simul. 1, 369 (1988).
24. G. Tóth and A. Baranyai, Mol. Phys. 97, 339 (1999).
25. G. Tóth and A. Baranyai, J. Mol. Liq. 85, 3 (2000).
26. G. Tóth and A. Baranyai, J. Chem. Phys. 107, 7402 (1997).
27. L. H. Hu, X. J. Wang, L. H. Wong, and G. H. Chen, J. Chem. Phys. 119, 11501 (2003).
28. L. M. Raff, M. Malshe, M. Hagan, D. I. Doughan, M. G. Rockley, and R. Komanduri, J. Chem. Phys. 122, 84104 (2005).
29. H. Gassner, M. Probst, A. Lauenstein, and K. Hermansson, J. Phys. Chem. A 102, 4596 (1998).
30. K. H. Cho, K. T. No, and H. A. Scheraga, J. Mol. Struct. 641, 77 (2002).
31. N. Shenvi, J. M. Geremia, and H. Rabitz, J. Chem. Phys. 120, 9942 (2004).
32. M. Lilichenko and A. M. Kelley, J. Chem. Phys. 114, 7094 (2001).
33. S. Habershon, E. Y. Cheung, K. D. M. Harris, and R. L. Johnston, J. Phys. Chem. A 108, 711 (2004).
34. I. Z. Kiss, G. Mandi, and M. T. Beck, J. Phys. Chem. A 104, 10994 (2000).
35. J. J. Panek, A. Jezierska, and M. Vracko, J. Chem. Inf. and Mod. 45, 262 (2005).
36. http://www.nd.com
37. L. Pusztai, O. Gereben, and A. Baranyai, Phys. Scr. T57, 69 (1995).