A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

Microporous and Mesoporous Materials

Volumn 93, Issue 1-3, 2006, Pages 151-157

  Wells, S A ^a   Foster, M D ^a   Treacy, M M J ^a  

^a ARIZONA STATE UNIVERSITY   (United States)

Author keywords

Geometric algebra; Structure optimization

Indexed keywords

ALGEBRA; COMPUTATIONAL METHODS; DATABASE SYSTEMS; GEOMETRY; MOLECULAR STRUCTURE; OPTIMIZATION;

COMPUTATIONAL SPEED; GEOMETRIC ALGEBRA; REGULAR TETRAHEDRA; STRUCTURE-OPTIMIZATION;

ZEOLITES;

ALGEBRA; COMPUTATIONAL METHODS; DATABASE SYSTEMS; GEOMETRY; MOLECULAR STRUCTURE; OPTIMIZATION; ZEOLITES;

EID: 33745642276     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2006.02.010     Document Type: Article

References (17)

1. Gale J.D., and Rohl A.L. Mol. Simul. 29 (2003) 291-341
2. Press W.H., Teukolsky S.A., Vetterling W.T., and Flannery B.P. Numerical Recipes in C; The Art of Scientific Computing. second ed. (1992), Cambridge University Press, Cambridge, UK
3. Rapaport D.C. The Art of Molecular Dynamics Simulation. second ed. (2004), Cambridge University Press, Cambridge, UK
4. Treacy M.M.J., Rivin I., Balkovsky E., Randall K.H., and Foster M.D. Micropor. Mesopor. Mater. 74 (2004) 121-132
5. Falcioni M., and Deem M.W. J. Chem. Phys. 110 (1999) 1754-1766
6. Treacy M.M.J., Randall K.H., Rao S., Perry J.A., and Chadi D.J. Z. Kristallogr. 212 (1997) 768-791
7. Baerlocher Ch., Meier W.M., and Olson D.H. Atlas of Zeolite Framework Types. fifth ed. (2001), Elsevier, Amsterdam
8. Dove M.T., Giddy A.P., and Heine V. Trans. Am. Cryst. Assoc. 27 (1993) 65-74
9. Wells S.A., Dove M.T., and Tucker M.G. Finding best-fit polyhedral rotations with geometric algebra. J. Phys.: Condens. Matter 14 (2002) 4567-4584
10. Gatta S.D., and Wells S.A. Phys. Chem. Miner. 31 (2004) 465-474
11. Ch. Baerlocher, A. Hepp, W.M. Meier. DLS-76-A program for simulation of crystal structures by geometric refinement. ETH Report, Zurich, 1977.
12. Gramlich-Meier R., and Meier W.M. J. Solid State Chem. 44 (1982) 41-49
13. Zwijnenburg M.A., Simperler A., Wells S.A., and Bell R.G. J. Phys. Chem. B 10 (2005) 1021
14. Meier W.M., and Villiger H. Z. Kristallogr. 129 (1969) 411-423
15. Sartbaeva A., Wells S.A., Redfern S.A.T., Hinton R.W., and Reed S.J.B. J. Phys.: Condens. Matter 17 (2005) 1099-1112
16. Boisen Jr. M.B., and Gibbs G.V. Phys. Chem. Miner. 20 (1993) 123-135
17. Delgado Friedrichs O., Foster M.D., O'Keeffe M., Proserpio D.M., Treacy M.M.J., and Yaghi O.M. J. Solid State Chem. 178 (2005) 2533-2554