Global optimization-based method for deriving intermolecular potential parameters for crystals

Journal of Physical Chemistry B

Volumn 107, Issue 3, 2003, Pages 712-723

  Arnautova, Yelena A ^a   Pillardy, Jaroslaw ^a   Czaplewski, Cezary ^a,b   Scheraga, Harold A ^a  

^a Department of Obstetrics Gynecology   (United States)

^b UNIVERSITY OF GDA SK   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ETHERS; GLOBAL OPTIMIZATION; HYDROCARBONS; MONTE CARLO METHODS; OPTIMIZATION; SATURATION (MATERIALS COMPOSITION); SUBLIMATION; VECTORS;

DIOXANE; HEAT OF SUBLIMATION; INTERMOLECULAR POTENTIAL PARAMETERS;

CRYSTAL ATOMIC STRUCTURE;

EID: 0037461640     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0220433     Document Type: Article

References (53)

1. Lommerse, J. P. M.; Motherwell, W. D. S.; Ammon, H. L.; Dunitz, J. D.; Gavezzotti, A.; Hofmann, D. W. M.; Leusen, F. J. J.; Mooij, W. T. M.; Price, S. L.; Schweizer, B.; Schmidt, M. U.; van Eijck, B. P.; Verwer, P.; Williams, D. E. Acta Crystallogr. B 2000 56, 697.
2. Motherwell, W. D. S.; Ammon, H. L.; Dunitz, J. D.; Dzyabchenko A.; Erk, P.; Gavezzotti, A.; Hofmann, D. W. M.; Leusen, F. J. J.; Lommerse, J. P. M.; Mooij, W. T. M.; Price, S. L.; Scheraga, H.; Schweizer, B.; Schmidt, M. U.; van Eijck, B. P.; Verwer, P.; Williams, D. E. Acta Crystallogr. B 2002, 58, 647.
3. Pertsin, A. J.; Kitaigorodsky, A. I. The Atom-Atom Potential Method. Applications to Organic Molecular Solids; Springer-Verlag: Berlin, 1987; p 43.
4. Filippini, G.; Gavezzotii, A. Acta Crystallogr. B 1993, 49, 868.
5. Mooij, W. T. M.; van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Eijck, B. P. J. Phys. Chem. A 1999, 103, 9872.
6. Warshel, A.; Lifson, S. J. Chem. Phys. 1970, 53, 582.
7. Hagler, A. T.; Huler E.; Lifson, S. J. Am. Chem. Soc. 1974, 96, 5319.
8. Momany, F. A.; Carruthers, L. M.; McGuire, R. F.; Scheraga, H. A. J. Phys. Chem. 1974, 78, 1595.
9. Williams, D. E.; Starr, T. L. Comput. Chem. 1977, 1, 173.
10. Lifson, S.; Hagler, A. T.; Dauber, P. J. Am. Chem. Soc. 1979, 101, 5111.
11. Cox S. R.; Hsu, L.-Y.; Williams, D. E. Acta Crystallogr. A 1981, 37, 293.
12. Williams, D. E.; Cox, S. R. Acta Crystallogr. B 1984, 40, 404.
13. Ewig, C. S.; Thacher, T. S.; Hagler, A. T. J. Phys. Chem. B 1999, 103, 6998.
14. Williams, D. E. J. Mol. Struct. 1999, 485, 321.
15. Williams, D. E. J. Comput. Chem. 2001, 22, 1.
16. Williams, D. E. J. Comput. Chem. 2001, 22, 1154.
17. Tsui, H. H. Y.; Price, S. L. Cryst. Eng. Commun. 1999, 1, 24.
18. Mooij, W. T. M.; van Eijck, B. P.; Kroon, J. J. Phys. Chem. A 1999, 103, 9883.
19. Pillardy, J.; Wawak, R. J.; Arnautova, Y. A.; Czaplewski, C.; Scheraga, H. A. J. Am. Chem. Soc. 2000, 122, 907.
20. van Eijck, B. P. J. Comput. Chem. 2002, 23, 456.
21. Coombes, D. S.; Price, S. L.; Willock, D. J.; Leslie, M. J. Phys. Chem. 1996, 100, 7352.
22. Hao, M.-H.; Scheraga, H. A. J. Phys. Chem. 1996, 100, 14540.
23. Pillardy, J.; Czaplewski, C.; Liwo, A.; Wedemeyer, W. J.; Lee, J.; Ripoll, D. R.; Arlukowicz, P.; Oldziej, S.; Arnautova, Y. A.; Scheraga, H. A. J. Phys. Chem. B 2001, 105, 7299.
24. Schuler, L. D.; Daura, X.; van Gunsteren, W. F. J. Comput. Chem. 2001, 22, 1205.
25. Williams, D. E. J. Comput. Chem. 1994, 15, 719.
26. Williams, D. E.; Abraha, A. J. Comput. Chem. 1999, 20, 579.
27. van de Streek, J.; Verwer, P.; Bennema, P.; Vileg, E. J. Comput. Chem. 2002, 23, 365.
28. van de Streek, J.; Verwer, P.; Bennema, P.; Vlieg, E. Acta Crystallogr. B 2002, 58, 677.
29. Price, S. L. Acta Crystallogr. B 1986, 42, 388.
30. Chaka, A. M.; Zaniewski, R.; Youngs, W.; Tessier, C.; Klopman, G. Acta Crystallogr. B 1996, 52, 165.
31. Gao, D.; Williams, D. E. Acta Crystallogr. A 1999, 55, 621.
32. Gavezzotti, A. J. Am. Chem. Soc. 1991, 113, 4622.
33. Buschmann, J.; Müller, E.; Luger, P. Acta Crystallogr. C 1986, 42, 873.
34. Koritsanszky, T.; Strumpel, M. K.; Buschmann, J.; Luger, P.; Hansen, N. K.; Pichon-Pesme, V. J. Am. Chem. Soc. 1991, 113, 9148.
35. van Eijck, B. P. J. Comp. Chem. 2001, 22, 816.
36. Schmidt, M. U. Kristallberechnungen Metallorganischer Molekülverbindungen, Verlag Shaker, Technische Universität Aachem, Aachen, Germany, 1995.
37. Arikawa, T.; Tajima, N.; Tsuzuki, S.; Tanabe, K.; Hirano, T. J. Mol. Struct. (THEOCHEM) 1995, 339, 115.
38. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
39. Pillardy, J.; Arnautova, Y. A.; Czaplewski, C.; Gibson, K. D.; Scheraga, H. A. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 12351.
40. Dzyabchenko, A. V. Acta Crystallogr. B 1994, 50, 414.
41. Williams, D. E.; Houpt, D. J. Acta Crystallogr. B 1986, 42, 286.
42. Allen, F. H.; Kennard, O.; Taylor, R. Acc. Chem. Res. 1983, 16, 146.
43. Desiraju, G. R., Steiner, T., Eds. The Weak Hydrogen Bond in Structural Chemistry and Biology; Oxford University Press: Oxford. 1999; p 507.
44. International Tables for Crystallography; Hahn, T., Ed.; Kluwer Academic Publishers: Dordrecht/Boston/Lancaster/Tokyo, 1987; Vol. A, p 25.
45. Kahn, R.; Fourme, R.; André, D.; Renaud, M. Acta Crystallogr. B 1973, 29, 131.
46. van Nes, G. J. H.; Vos, A. Acta Crystallogr. B 1978, 34, 1947.
47. Amoureux, J. P.; Foulon, M.; Muller, M.; Bee, M. Acta Crystallogr. B 1986, 42, 78.
48. Boese, R.; Weiss, H.-C.; Bläser, D. Angew. Chem., Int. Ed. 1999, 38, 988.
49. Bondi, A. J. Chem. Eng. Data 1963, 8, 371.
50. Gavezzotti, A., Ed. Theoretical Aspects and Computer Modeling of the Molecular Solid State; John Wiley & Sons: New York, 1997; p 97.
51. Jacobs, C. J.; Parks, G. S. J. Am. Chem. Soc. 1934, 56, 1513.
52. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
53. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.