Towards modelling bioactive glasses: Quantum chemistry studies of the hydrolysis of some silicate structures

Computational Materials Science

Volumn 28, Issue 1, 2003, Pages 63-75

  Laurence, Patricia R ^a   Hillier, Ian H ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Bioglass; Density functional theory; Hydrolysis; Modelling; Quantum chemistry; Silicates

Indexed keywords

CHEMICAL BONDS; HYDROLYSIS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICATES;

ENERGY BARRIERS;

GLASS;

EID: 0037681710     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(03)00057-0     Document Type: Article

References (23)

1. Hench L.L., Andersson O. Bioactive glasses. Hench L.L., Wilson J. An Introduction to Bioceramics. 1993;41 World Scientific.
2. Hench L.L. J. Am. Ceram. Soc. 74:1991;1487.
3. Hench L.L., West J.K. Life Chem. Rep. 13:1996;187.
4. Xynos I.D., Hukkanen M.V.J., Batten J.J., Buttery L.D., Hench L.L., Polak J.M. Calcif. Tissue Int. 67:2000;321.
5. Xynos I.D., Edgar A.J., Buttery L.D., Hench L.L., Polak J.M. J. Biomed. Mater. Res. 55:2001;151.
6. West J.K., Wallace S. J. Non-Cryst. Solids. 152:1993;109.
7. West J.K., Hench L.L. J. Mater. Sci. 29:1994;5808.
8. Kubichi D., Xiao Y., Lasaga A.C. Geochim. Cosmochim. Acta. 57:1993;3847.
9. Xiao Y., Lasaga A.C. Geochim. Cosmochim. Acta. 58:1994;5379.
10. Xiao Y., Lasaga A.C. Geochim. Cosmochim. Acta. 60:1996;2283.
11. Pelmenschikov A., Strandh H., Pettersson L.G.M., Leszczynski J. J. Phys. Chem. B. 104:2000;5779.
12. Nedelec J.M., Hench L.L. J. Non-Cryst. Solids. 255:1999;163.
13. Pereia J.C.G., Catlow C.R.A., Price G.D. J. Phys. Chem. A. 103:1999;3252.
14. Pereia J.C.G., Catlow C.R.A., Price G.D. J. Phys. Chem. A. 103:1999;3268.
15. Uchino T., Yuko T. J. Chem. Phys. 108:1998;8130.
16. Hench L.L., West J.K. Ann. Rev. Mater. Sci. 25:1995;37.
17. Nedelec J.M., Hench L.L. J. Non-Cryst. Solids. 277:2000;106.
18. Seminario J.M. Recent Developments and Applications of Modern Density Functional Theory. 1995;Elsevier, Amsterdam.
19. Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G., Robb M.A., Cheeseman J.R., Keith T., Petersson G.A., Montgomery J.A., Raghavachari K., Al-Laham M.A., Zakrzewski V.G., Ortiz J.V., Foresman J.B., Ciolowski J., Stefanov B.B., Nanayakkara A., Challacombe M., Peng C.Y., Ayala P.Y., Chen W., Wong M.W., Andres J.L., Replogle E.S., Gomberts R., Martin R.L., Fox D.J., Binkley J.S., Defrees D.J., Baker J., Stewart J.P., Head-Gordon M., Gonzalez C., Pople J.A. Gaussian 94. 1995;Gaussian Inc, Pittsburgh PA.
20. Bell R.J., Dean P. Philos. Mag. 25:1972;1381.
21. Pereira M.M., Hench L.L. J. Sol-Gel Sci. Technol. 7:1996;59.
22. Suhai N., Tossell J.A. J. Phys. Chem. B. 104:2000;4322.
23. Smith A., Vincent M.A., Hillier I.H. J. Phys. Chem. A. 103:1999;1132.