Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology

Chemical Physics Letters

Volumn 308, Issue 1-2, 1999, Pages 147-154

  Sauer, Joachim ^a   Eichler, Uwe ^a   Meier, Ulrich ^b   Schäfer, Ansgar ^c   Von Arnim, Malte ^d   Ahlrichs, Reinhart ^d  

^a HUMBOLDT UNIVERSITY   (Germany)

^b SiliconGraphics   (Germany)

^c BASF SE   (Germany)

^d UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001603322     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(99)00565-5     Document Type: Article

References (29)

1. J.E. Bartmess, R.T. McIver, Jr., in: M.T. Bowers (Ed.), Gas Phase Ion Chemistry, Vol. 2, Academic Press, New York, 1979, p. 87.
2. Sauer J., Ahlrichs R. J. Chem. Phys. 93:1990;2575.
3. Damrauer R., Simon R., Krempp M. J. Am. Chem. Soc. 113:1991;4432.
4. C. Pisani, R. Dovesi, C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, Vol. 48, Springer-Verlag, Berlin, 1988.
5. G. Galli, M. Parrinello, in: M. Meyer, V. Pontikis (Eds.), Computer Simulations in Material Science, Kluwer, Dordrecht, 1991, p. 283.
6. Zicovich-Wilson C.M., Dovesi R. Chem. Phys. Lett. 277:1997;227.
7. R. Ahlrichs, M. von Arnim, in: E. Clementi, G. Corongiu (Eds.), Methods and Techniques in Computational Chemistry, METECC-95, Chap. 13, STEF, Cagliari, 1995, p. 509.
8. von Arnim M., Ahlrichs R. J. Comput. Chem. 19:1998;1746.
9. D.E. Lenoski, W.-D. Weber, Scalable Shared-Memory Multiprocessing, Morgan Kaufman, San Francisco, 1995.
10. Schröder K.-P., Sauer J. J. Phys. Chem. 100:1996;11043.
11. Haase F., Sauer J. J. Am. Chem. Soc. 117:1995;3780.
12. Sauer J., Ugliengo P., Garrone E., Saunders V.R. Chem. Rev. 94:1994;2095.
13. F. Brakhagen, P.G. Lauwers, in: E. Clementi, G. Corongiu (Eds.), Methods and Techniques in Computational Chemistry, METECC-95, Chap. 14, STEF, Cagliari, 1995, p. 555.
14. Schäfer A., Horn H., Ahlrichs R. J. Chem. Phys. 97:1992;2571.
15. Häser M., Ahlrichs R., Baron H.P., Weis P., Horn H. Theor. Chim. Acta. 83:1992;455.
16. Eichler U., Brändle M., Sauer J. J. Phys. Chem. B. 101:1997;10035.
17. Chauvel J.P. Jr., True N.S. Chem. Phys. 95:1985;435.
18. M. Hunger, T. Horvath, G. Engelhardt, H.G. Karge, in: H.K. Beyer, H.G. Karge, I. Kiricsi, J.B. Nagy (Eds.), Catalysis by Micoporous Materials, Elsevier, Amsterdam, 1995, p. 756.
19. Jänchen J., van Wolput J.H.M.C., van de Ven L.J.M., de Haan J.W., van Santen R.A. Catal. Lett. 39:1996;147.
20. Eichler U., Kölmel C., Sauer J. J. Comput. Chem. 18:1997;463.
21. J. Sauer, in: C.R.A. Catlow (Ed.), Modelling of Structure and Reactivity in Zeolites, Academic Press, London, 1992, p. 183.
22. Paukshtis E.A., Yurchenko E.N. Usp. Khim. 52:1983;426.
23. Mastikhin V.M., Mudrakovsky I.L., Nosov A.V. Bruker Rep. 2:1989;18.
24. Makarova M.A., Al-Ghefaili K.M., Dwyer J. J. Chem. Soc., Faraday Trans. II. 90:1994;383.
25. Anderson M.W., Klinowski J. Zeolites. 6:1986;455.
26. Hill J.-R., Freeman C.M., Delley B. J. Phys. Chem. A. 103:1999;3772.
27. Kustov L.M., Borovkov Y.V., Kazansky V.B. J. Catal. 72:1981;149.
28. Löffler E., Zscherpel U., Peuker C., Staudte B. J. Mol. Struct. 293:1993;269.
29. Mix H., Sauer J., Schröder K.-P., Merkel A. Coll. Czech. Chem. Commun. 53:1988;2191.