GULP: A computer program for the symmetry-adapted simulation of solids

Journal of the Chemical Society - Faraday Transactions

Volumn 93, Issue 4, 1997, Pages 629-637

  Gale, Julian D ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748616559     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a606455h     Document Type: Article

References (41)

1. C. R. A. Catlow, R. G. Bell and J. D. Gale, J. Mater. Chem., 1994, 4, 781.
2. P. A. Wright, S. Natarajan. J. M. Thomas, R. G. Bell, P. L. GaiBoyes, R. H. Jones and J. Chen, Angew. Chem., Int. Ed. Engl., 1992, 31, 1472.
3. J. W. Couves, R. H. Jones, S. C. Parker, P. Tschaufeser and C. R. A. Catlow, J. Phys. Condens. Matter, 1993, 5, 329.
4. N. J. Henson, A. K. Cheetham and J. D. Gale, Chem. Mater., 1994, 6, 1647.
5. T. S. Bush, C. R. A. Catlow and P. D. Battle, J. Mater. Chem., 1995, 5, 1269.
6. B. G. Dick and A. W. Overhauser, Phys. Rev., 1958, 112, 90.
7. C. R. A. Catlow and M. J. Norgett, UKAEA Report-M2936, 1976.
8. C. R. A. Catlow, A. N. Cormack and F. Theobald, Acta Crystallogr., Sect. B, 1984, 40, 195.
9. M. Leslie, Daresbury Laboratory, UK.
10. W. R. Busing, WMIN, A Computer Program to Model Molecules and Crystals in Terms of Potential Energy Functions; ORNL-5747; Oak Ridge National Laboratory; Oak Ridge, 1981.
11. D. E. Williams, QCPE Bull., 1984, 4, 82.
12. K. D. Gibson and H. A. Scheraga, J. Phys. Chem., 1995, 99, 3752.
13. J. D. Gale, Phil. Mag. B, 1996, 73, 3.
14. P. P. Ewald, Ann. Phys., 1921, 64, 253.
15. J. W. Perram, H. G. Petersen and S. W. de Leeuw, Mol. Phys., 1988, 65, 875.
16. R. A. Jackson and C. R. A. Catlow, Mol. Simul, 1988, 1, 207.
17. H. G. Petersen, D. Soelvason, J. W. Perram and E. R. Smith, J. Chem. Phys., 1994, 101, 8870.
18. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen, J. Chem. Phys., 1995, 103, 8577.
19. U. Schröder, Solid State Commun., 1966, 4, 347.
20. B. H. Besler, K. M. Merz Jr. and P. A. Kollman, J. Comput. Chem., 1990, 11, 431.
21. K. A. van Genechten, W. J. Mortier and P. Geerlings, J. Chem. Phys., 1987, 86, 5063.
22. D. E. Williams, Cryst. Rev., 1989, 2, 3 and 163.
23. Numerical Recipes, W. H. Press, S. A. Teukolsky, W. T. Vetterling and B. P. Flannery, Cambridge University Press, Cambridge, 2nd edn., 1992.
24. A. Banerjee, N. Adams, J. Simons and R. Sheoard J Phys. Chem., 1985, 89, 52.
25. C. R. A. Catlow and W. C. Mackrodt, Computer Simulation of Solids, Lecture Notes in Physics no. 166, Springer-Verlag Berlin 1982, ch. 1.
26. H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 1976, 13, 5188.
27. R. Ramirez and M. C. Böhm, Int. J. Quant. Chem., 1988, 34, 571.
28. International Tables for Crystallography, Kluwer Academic Publishers, Dordrecht, The Netherlands, vol. A, 1987.
29. B. W. H. van Beest, G. J. Kramer and R. A. van Santen, Phys. Rev. Lett., 1990, 64, 1955.
30. E. de Vos Burchart, V. A. Verheij, H. van Bekkum and B. van de Graaf, Zeolites, 1992, 12, 183.
31. M. J. Sanders, M. Leslie and C. R. A. Catlow, J. Chem. Soc., Chem. Commun., 1984, 1271.
32. R. G. Bell, R. A. Jackson and C. R. A. Catlow, J. Chem. Soc., Chem. Commun., 1990, 782.
33. K. de Boer, A. P. J. Jansen and R. A. van Santen, Phys. Rev. B, 1995, 52, 12579.
34. J. D. Gale and A. K. Cheetham, Zeolites, 1992, 12, 674.
35. K-P. Schröder and J. Sauer, J. Phys. Chem., 1996, 100, 11043.
36. J. Breu and C. R. A. Catlow, Inorg. Chem., 1995, 34, 4504.
37. N. J. Henson, A. K. Cheelham and J. D. Gale, Chem. Mater., 1996, 8, 664.
38. P. Zapol, R. Pandey, M. Ohmer and J. D. Gale, J. Appl. Phys., 1996, 79, 671.
39. A. Jentys and R. W. Grimes, J. Chem. Soc., Faraday Trans., 1996, 92, 2093.
40. N. L. Allen, A. L. Rohl, D. H. Gay, C. R. A. Catlow, R. J. Davey and W. C. Mackrodt, Faraday Discuss., 1993, 95, 273.
41. T. S. Bush, J. D. Gale, C. R. A. Catlow and P. D. Battle, J. Mater. Chem., 1994, 4, 831.