Lithium(I) ion hydration: A QM/MM-MD study

Chemical Physics Letters

Volumn 379, Issue 5-6, 2003, Pages 452-457

  Loeffler, Hannes H ^a   Mohammed, Ahmed M ^a,b   Inada, Yasuhiro ^a   Funahashi, Shigenobu ^a  

^a NAGOYA UNIVERSITY   (Japan)

^b ADDIS ABABA UNIVERSITY   (Ethiopia)

Author keywords

[No Author keywords available]

Indexed keywords

LITHIUM ION; WATER;

ARTICLE; CHEMICAL STRUCTURE; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PARTICLE SIZE; QUANTUM MECHANICS; SIMULATION;

EID: 0141727339     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.08.077     Document Type: Article

References (35)

1. Birch N.J. Chem. Rev. 99:1999;2659.
2. Phiel C.J., Wilson C.A., Lee V.M.-Y., Klein P.S. Nature. 423:2003;435.
3. Rempe S.B., Pratt L.R., Hummer G., Kress J.D., Martin R.L., Redondo A. J. Am. Chem. Soc. 122:2000;966.
4. Lyubartsev A.P., Laasonen K., Laaksonen A. J. Chem. Phys. 114:2001;3120.
5. Wahab A., Mahiuddin S. Can. J. Chem. 80:2002;175.
6. Chowdhuri S., Chandra A. J. Chem. Phys. 118:2003;9719.
7. Egorov A.V., Komolkin A.V., Chizhik V.I., Yushmanov P.V., Lyubartsev A.P., Laaksonen A. J. Phys. Chem. B. 107:2003;3234.
8. Spångberg D., Rey R., Hynes J.T., Hermansson K. J. Phys. Chem. B. 107:2003;4470.
9. Masia M., Rey R. J. Phys. Chem. B. 107:2003;2651.
10. Loeffler H.H., Rode B.M. J. Chem. Phys. 117:2002;110.
11. Loeffler H.H. J. Comput. Chem. 24:2003;1232.
12. Richens D.T. The Chemistry of Aqua Ions. 1997;Wiley, New York.
13. Ohtaki H., Radnai T. Chem. Rev. 93:1993;1157.
14. D'Angelo P., Barone V., Chillemi G., Sanna N., Meyer-Klaucke W., Pavel N.V. J. Am. Chem. Soc. 124:2002;1958.
15. Elrod M.J., Saykally R.J. Chem. Rev. 94:1994;1975.
16. Car R., Parinello M. Phys. Rev. Lett. 55:1985;2471.
17. P. Sherwood, In: J. Grotendorst (Ed.), Modern Methods and Algorithms of Quantum Chemistry, NIC Series ( http://www.fz-juelich.de/nic-series/ ), Julich, 2000, p. 285.
18. Kerdcharoen T., Liedl K.R., Rode B.M. Chem. Phys. 211:1996;313.
19. Inada Y., Mohammed A.M., Loeffler H.H., Rode B.M. J. Phys. Chem. A. 106:2002;6783.
20. Ahlrichs R., Bär M., Häser M., Horn H., Kölmel C. Chem. Phys. Lett. 162:1989;165.
21. R. Ahlrichs, M. von Arnim, In: E. Clementi, G. Corongiu (Eds.), Methods and Techniques in Computational Chemistry: METECC-95, STEF, Cagliari, 1995, p. 509.
22. Treutler O., Ahlrichs R. J. Chem. Phys. 102:1995;346.
23. Becke A.D. Phys. Rev. A. 38:1988;3098.
24. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
25. Hertwig R.H., Koch W. Chem. Phys. Lett. 268:1997;345.
26. Dunning T.H. Jr., Hay P.J. Schaefer III H.F. Modern Theoretical Chemistry: Methods of Electronic Structure Theory. 1977;1 Plenum Press, New York.
27. Bopp P., Janscó G., Heinzinger K. Chem. Phys. Lett. 98:1983;129.
28. Stillinger F.H., Rahman A. J. Chem. Phys. 60:1974;1545.
29. Philipp D.M., Friesner R.A. J. Comput. Chem. 20:1999;1468.
30. Simon S., Duran M., Dannenberg J.J. J. Phys. Chem. A. 103:1999;1640.
31. Soper A.K. Chem. Phys. 258:2000;121.
32. Chialvo A.A., Yezdimer E., Driesner T., Cummings P.T., Simonson J.M. Chem. Phys. 258:2000;109.
33. Marx D., Sprik M., Parinello M. Chem. Phys. Lett. 273:1997;360.
34. Naor M.M., Van Nostrand K., Dellago C. Chem. Phys. Lett. 369:2003;159.
35. Pasquarello A., Petri I., Salmon P.S., Parisel O., Car R., Tóth É., Powell D.H., Fischer H.E., Helm L., Merbach A. Science. 291:2001;856.