A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites

Journal of Molecular Modeling

Volumn 5, Issue 1, 1999, Pages 1-7

  Clark, Timothy ^a   Alex, Alexander ^b   Beck, Bernd ^a   Gedeck, Peter ^a   Lanig, Harald ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

Author keywords

Absorption energies; AM1; Hybrid method; QM MM; Semiempirical MO; Zeolites

Indexed keywords

EID: 0002993479     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s008940050100     Document Type: Article

References (49)

1. Stewart, J. J. P. Int. J. Quant. Chem. 1996, 58, 133.
2. Zhao, Q.; Yang, W. J. Chem. Phys. 1995, 102, 9598.
3. Yang, W.; Lee, T.-S. J. Chem. Phys. 1995, 103, 5674.
4. Dixon, S. L.; Merz, Jr., K. M. J. Phys. Chem. 1996, 104, 6643.
5. Warshel, A; Levitt, M. J. Mol. Biol. 1976, 103, 227.
6. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700.
7. Singh, U. C.; Kollman, P. A. J. Comput Chem. 1986, 7, 718.
8. Stanton, R. V.; Hartsough, D. S.; Merz, Jr., K. M. J. Comput. Chem. 1996, 16, 113.
9. Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
10. Bakowies, D.; Thiel, W. J. Phys. Chem. 1996, 100, 10580.
11. Thompson, M. A.; Schenter, G. K. J. Phys. Chem. 1995, 99, 6374.
12. Breck, D. W. Zeolite Molecular Sieves, Wiley, New York, 1974.
13. Modelling of Structure and Reactivity in Zeolites, Catlow, C. R. A. (Ed.), Academic Press, London, 1992.
14. Stach, H.; Lohse, U.; Thamm, H.; Schirmer, W. Zeolites 1986, 6, 74.
15. Shen, D.; Rees, L. V. C. Zeolites 1991, 11, 684.
16. Nayak, V. S.; Moffat, J. B. J. Phys. Chem. 1988, 92, 7097.
17. Sun, M. S.; Shah, D. B.; Xu, H. H.; Talu, O. J. Phys. Chem. B 1998, 102, 1466.
18. Olson, D. H.; Reischman, P. T. Zeolites 1996, 17, 434.
19. Demontis, P.; Suffritti, G. B. Chem. Rev. 1997, 97, 2845.
20. Kantola, J.; Vaara, J.; Rantala, T.; Jokisaari, J. J. Chem. Phys. 1997, 107, 6470.
21. Pellenq, R. J.-M.; Nicholson, D. Langmuir 1995, 11, 1626.
22. Smit, B. J. Phys. Chem. 1995, 99, 5597.
23. Sauer, J.; Horn, H.; Haeser, M.; Ahlrichs, R. Chem. Phys. Lett. 1990, 173, 26.
24. Sauer, J. Chem. Rev. 1989, 89, 199.
25. Derouane, E. G.; Fripiat, J. G.; von Ballmoos, R. J. Phys. Chem. 1990, 94, 1687.
26. Shah, R.; Gale, J. D.; Payne, M. C. J. Phys. Chem. 1996, 100, 11688.
27. Sierka, M.; Eichler, U.; Datka, J.; Sauer, J. J. Phys. Chem. B 1998, 102, 6397.
28. Brändle, M.; Sauer, J. J. Am. Chem. Soc. 1998, 120, 1556.
29. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
30. Sauer, J. in Ref. 13, p. 204.
31. Allavena, M.; Kassab, E. Solid State Ionics 1993, 61, 33.
32. Greatbanks, S. P.; Sherwood, P.; Hillier, I. H. J. Phys. Chem. 1994, 98, 8134.
33. Farnworth, K. J.; O'Malley, P. J. Electron. J. Theor. Chem. 1996, 1, 172.
34. Chatterjee, A.; Vetrivel, R. J. Chem. Soc., Faraday Trans. 1995, 91, 4313.
35. Olson, D. H.; Kokotallo, G. T.; Lawton, S. L.; Meier, W. M. J. Phys. Chem. 1981, 85, 2238 and references therein.
36. th revised edition, Elsevier, London, 1996.
37. Dewar, M. J. S.; Thiel J. Am. Chem. Soc. 1977, 99, 4899.
38. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
39. a) Stewart, J. J. P. J. Comp. Chem. 1989, 10, 209.
40. b) Stewart, J. J. P. J. Comp. Chem. 1989, 10, 221.
41. Clark, T.; Alex, A.; Beck, B.; Chandrasekhar, J.; Gedeck, P.; Horn, A.; Hutter, M.; Rauhut, G.; Sauer, W.; Steinke, T. Vamp 7.0 (Oxford Molecular Group, Oxford, 1998).
42. Dewar, M. J. S.; Thiel, W. Theor. Chim. Acta 1977, 46, 89.
43. Bondi, A. J. Phys. Chem. 1964, 68, 441.
44. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard III, W. A.; Stiff, W. M. J. Am. Chem. Soc. 1992 , 114, 10024.
45. Yasuda, Y.; Suzuki, Y.; Fukuda, H. J. Phys. Chem. 1991, 95, 2486.
46. Richards, R. E.; Rees, L. V. C. Zeolites 1988, 8, 35.
47. Thamm, H. J. Phys. Chem. 1988, 92, 193.
48. Pope, C. G. J. Phys. Chem. 1986, 90, 835.
49. Vigné-Maeder, F.; Auroux, A. J. Phys. Chem. 1990, 94, 316.