De novo prediction of inorganic structures developed through automated assembly of secondary building units (AASBU method)

Angewandte Chemie - International Edition

Volumn 39, Issue 13, 2000, Pages 2270-2275

  Mellot Draznieks, Caroline ^a   Newsam, John M ^b   Gorman, Alan M ^b   Freeman, Clive M ^b   Férey, Gérard ^a  

^a LABORATOIRE DES SCIENCES DU CLIMAT ET DE L ENVIRONNEMENT   (France)

^b ACCELRYS INC   (United States)

Author keywords

Microporosity; Molecular modeling; Solid state structures; Structure elucidation; Zeolite analogues

Indexed keywords

INORGANIC COMPOUND;

ANALYTIC METHOD; ARTICLE; AUTOMATION; CELL VIABILITY; CHEMICAL REACTION; POROSITY; PREDICTION; PROTEIN ASSEMBLY; STRUCTURE ANALYSIS;

EID: 0034600894     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3773(20000703)39:13<2270::AID-ANIE2270>3.0.CO;2-A     Document Type: Article

References (51)

1. J. Maddox, Nature 1988, 335, 201; M. L. Cohen, Nature 1989, 338, 291; F. C. Hawthorne, Nature 1990, 345, 297; C. R. A. Catlow, G. D. Price, Nature 1990, 347, 243.
2. J. Maddox, Nature 1988, 335, 201; M. L. Cohen, Nature 1989, 338, 291; F. C. Hawthorne, Nature 1990, 345, 297; C. R. A. Catlow, G. D. Price, Nature 1990, 347, 243.
3. J. Maddox, Nature 1988, 335, 201; M. L. Cohen, Nature 1989, 338, 291; F. C. Hawthorne, Nature 1990, 345, 297; C. R. A. Catlow, G. D. Price, Nature 1990, 347, 243.
4. J. Maddox, Nature 1988, 335, 201; M. L. Cohen, Nature 1989, 338, 291; F. C. Hawthorne, Nature 1990, 345, 297; C. R. A. Catlow, G. D. Price, Nature 1990, 347, 243.
5. New Methods for Modelling Processes within Solids and at Their Surface:, (Ed.: C. R. A. Catlow), Oxford University Press, London, 1993; Journal of Computer-Aided Materials Design, Vol. 3 (Eds.: A. K. Cheetham, U. W. Suter, E. Wimmer, S. Yip), ESCOM, Leiden, Netherlands, 1996.
6. New Methods for Modelling Processes within Solids and at Their Surface:, (Ed.: C. R. A. Catlow), Oxford University Press, London, 1993; Journal of Computer-Aided Materials Design, Vol. 3 (Eds.: A. K. Cheetham, U. W. Suter, E. Wimmer, S. Yip), ESCOM, Leiden, Netherlands, 1996.
7. P. Verwer, F. J. J. Leusen in Reviews in Computational Chemistry, Vol. 12 (Eds.: K. B. Lipkowitz, D. B. Boyd), Wiley, New York, 1998, p. 327.
8. S. Kirkpatrick, C. D. Gelatt, M. P. Vecchi, Science 1983, 220, 671.
9. M. W. Deem, J. Newsam, Nature 1989, 342, 260; M. W. Deem, J. Newsam, J. Am. Chem. Soc. 1992, 114, 7184; M. Falcioni, M. W. Deem, J. Chem. Phys. 1999, 110, 1754.
10. M. W. Deem, J. Newsam, Nature 1989, 342, 260; M. W. Deem, J. Newsam, J. Am. Chem. Soc. 1992, 114, 7184; M. Falcioni, M. W. Deem, J. Chem. Phys. 1999, 110, 1754.
11. M. W. Deem, J. Newsam, Nature 1989, 342, 260; M. W. Deem, J. Newsam, J. Am. Chem. Soc. 1992, 114, 7184; M. Falcioni, M. W. Deem, J. Chem. Phys. 1999, 110, 1754.
12. J. Pannetier, J. Bassas-Alsina, J. Rodriguez-Carvajal, V. Caignaert, Nature 1990, 346, 343.
13. C. M. Freeman, J. M. Newsam, S. M. Levine, C. R. A. Catlow, J. Mater. Chem. 1993, 3, 531.
14. J. C. Schön, M. Jansen, Angew. Chem. 1996, 108, 1358; Angew. Chem. Int. Ed. Engl. 1996, 35, 1286; H. Putz, J. C. Schön, M. Jansen, Comput. Mater. Science 1998, 11, 309.
15. J. C. Schön, M. Jansen, Angew. Chem. 1996, 108, 1358; Angew. Chem. Int. Ed. Engl. 1996, 35, 1286; H. Putz, J. C. Schön, M. Jansen, Comput. Mater. Science 1998, 11, 309.
16. J. C. Schön, M. Jansen, Angew. Chem. 1996, 108, 1358; Angew. Chem. Int. Ed. Engl. 1996, 35, 1286; H. Putz, J. C. Schön, M. Jansen, Comput. Mater. Science 1998, 11, 309.
17. M. B. Boisen, G. V. Gibbs, M. S. T. Bukowinski, Phys. Chem. Miner. 1994, 21, 269; D. M. Teter, G. V. Gibbs, M. B. Boisen, D. C. Allan, M. P. Teter, Phys. Rev. B 1995, 52, 11; M. B. Boisen, G. V. Gibbs, M. O'Keeffe, K. L. Bartelmehs, Micropor. Mesopor. Mater. 1999, 29, 219.
18. M. B. Boisen, G. V. Gibbs, M. S. T. Bukowinski, Phys. Chem. Miner. 1994, 21, 269; D. M. Teter, G. V. Gibbs, M. B. Boisen, D. C. Allan, M. P. Teter, Phys. Rev. B 1995, 52, 11; M. B. Boisen, G. V. Gibbs, M. O'Keeffe, K. L. Bartelmehs, Micropor. Mesopor. Mater. 1999, 29, 219.
19. M. B. Boisen, G. V. Gibbs, M. S. T. Bukowinski, Phys. Chem. Miner. 1994, 21, 269; D. M. Teter, G. V. Gibbs, M. B. Boisen, D. C. Allan, M. P. Teter, Phys. Rev. B 1995, 52, 11; M. B. Boisen, G. V. Gibbs, M. O'Keeffe, K. L. Bartelmehs, Micropor. Mesopor. Mater. 1999, 29, 219.
20. S. M. Woodley, P. D. Battle, J. D. Gale, C. R. A. Catlow, Phys. Chem. Chem. Phys. 1999, 1, 2535.
21. D. E. Akporiaye, G. D. Price, Zeolites 1989, 9, 23.
22. J. V. Smith, Chem. Rev. 1988, 88, 149, and references therein.
23. M. O'Keeffe, B. G. Hyde, Philos. Trans. R. Soc. London A 1980, 295, 38; M. O'Keeffe, N. E. Brese, Acta Crystallogr. Sect. A 1992, 48, 663.
24. M. O'Keeffe, B. G. Hyde, Philos. Trans. R. Soc. London A 1980, 295, 38; M. O'Keeffe, N. E. Brese, Acta Crystallogr. Sect. A 1992, 48, 663.
25. J. Klinowski, Curr. Opin. Solid State Mater. Sci. 1998, 3, 79, and references therein; O. D. Friedrichs, A. W. M. Dress, D. H. Huson, J. Klinowski, Nature 1999, 400, 644.
26. J. Klinowski, Curr. Opin. Solid State Mater. Sci. 1998, 3, 79, and references therein; O. D. Friedrichs, A. W. M. Dress, D. H. Huson, J. Klinowski, Nature 1999, 400, 644.
27. M. M. J. Treacy, K. H. Randall, S. Rao, J. A. Perry, D. J. Chadi, Z. Kristallogr. 1997, 212, 768.
28. Atlas of Zeolite Structure Types (Eds.: W. M. Meier, D. H. Olson, C. Bärlocher), Elsevier, London, 1996; update on: http://www.iza-sc.ethz.ch/IZA-SC.
29. D.W. Lewis, D.J. Willock, C. R. A. Catlow, J. M. Thomas, G. J. Hutchings, Nature 1996, 382, 604; F. Cora, D.W. Lewis, C. R. A. Catlow, Chem. Commun. 1998, 1934.
30. D.W. Lewis, D.J. Willock, C. R. A. Catlow, J. M. Thomas, G. J. Hutchings, Nature 1996, 382, 604; F. Cora, D.W. Lewis, C. R. A. Catlow, Chem. Commun. 1998, 1934.
31. J. V. Smith, W. J. Dytrych, Nature 1984, 309, 607.
32. M. E. Davis, C Saldarriga, C. Montes, J. Garces, C. Crowder, Nature 1988, 331, 698.
33. D. E. Akporiaye, Angew. Chem. 1998, 110, 2594; Angew. Chem. Int. Ed. 1998, 37, 2456.
34. D. E. Akporiaye, Angew. Chem. 1998, 110, 2594; Angew. Chem. Int. Ed. 1998, 37, 2456.
35. G. Férey, A. K. Cheetham, Science 1999, 283, 1125.
36. J. M. Newsam, F. Schüth, Biotechnol. Bioeng. 1999, 61, 203.
37. B. Jandeleit, D. J. Schaefer, T. S. Powers, H. W. Turner, W. H. Weinberg, Angew. Chem. 1999, 111, 2648; Angew. Chem. Int. Ed. 1999, 38, 2494.
38. B. Jandeleit, D. J. Schaefer, T. S. Powers, H. W. Turner, W. H. Weinberg, Angew. Chem. 1999, 111, 2648; Angew. Chem. Int. Ed. 1999, 38, 2494.
39. G. Férey, C. R. Acad. Sci. Ser. II c 1999, 1, 1.
40. F. Taulelle, M. Pruski, J. P. Amoureux, D. Lang, A. Bailly, C. Huguenard, M. Haouas, C. Gérardin, T. Loiseau, G. Férey, J. Am. Chem. Soc. 1999, 121, 12148.
41. F. Taulelle, M. Haouas, C. Gérardin, C. Estournes, T. Loiseau, G. Férey, Colloids Surf. A 1999, 158, 299; S. Dick, G. Grossmann, G. Ohms, M. Müller, Z. Naturforsch. B 1997, 52, 1447.
42. F. Taulelle, M. Haouas, C. Gérardin, C. Estournes, T. Loiseau, G. Férey, Colloids Surf. A 1999, 158, 299; S. Dick, G. Grossmann, G. Ohms, M. Müller, Z. Naturforsch. B 1997, 52, 1447.
43. S. Dick, G. Grossmann, G. Ohms, T. Zeiske, Z. Naturforsch. B 1997, 52, 1439.
44. Cerius2 Software Suite, Version 3.9, Molecular Simulations Inc., USA.
45. N. Metropolis, A. Rosenbluth, M. Rosenbluth, A. Teller, E. Teller, J. Chem. Phys. 1953, 21, 1087.
46. Biosym Catalysis 2.0 Software Manuals 1993, Molecular Simulations Inc., USA. The MSI Catalysis and Sorption Project is supported by a consortium of member companies.
47. Accuracy in Powder Diffraction II (NIST Special Publication No. 846) (Eds.: J. M. Newsam, M. W. Deem, C. M. Freeman, E. Prince, J. K. Stalick), National Institute of Standards and Technology, Bethesda, MD, USA, 1992, p. 80.
48. A. M. Glazer, Acta Crystallogr. Sect. B 1972, 28, 3384.
49. F. Cora, D. W. Lewis, C. R. A. Catlow, Chem. Commun. 1998, 1943; Q. Feng, H. Kanoh, K. Ooi, J. Mater. Chem. 1999, 9, 319.
50. F. Cora, D. W. Lewis, C. R. A. Catlow, Chem. Commun. 1998, 1943; Q. Feng, H. Kanoh, K. Ooi, J. Mater. Chem. 1999, 9, 319.
51. J. Gale, J. Chem. Soc. Faraday Trans. 1997, 93, 629.