Characterization of Dynamics and Reactivities of Solvated Ions by Ab Initio Simulations

Journal of Computational Chemistry

Volumn 25, Issue 2, 2004, Pages 211-217

  Hofer, Thomas S ^a   Tran, Hung T ^a   Schwenk, Christian F ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Ab initio simulations; Dynamics; Solvated ions

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; HYDRATION; HYDROGEN BONDS; MOLECULAR VIBRATIONS; MONTE CARLO METHODS; POSITIVE IONS; QUANTUM THEORY; SOLVENTS; STRUCTURE (COMPOSITION);

ION WATER INTERACTIONS; SOLVATED IONS;

MOLECULAR DYNAMICS;

EID: 0346971122     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10374     Document Type: Article

References (36)

1. Sigel, H. Metal Ions in Biological Systems; M. Dekker: New York, 1974, vol. 1.
2. Clapham, D. E. Cell 1995, 80, 259.
3. da Silva, J. J. R. F.; Williams, R. J. P. The Biological Chemistry of the Elements; Clerendon Press-Oxford: New York, 1991.
4. Helm, L.; Merbach, A. E. Coord Chem Rev 1999, 187, 151-181.
5. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Science Publications: Oxford, 1990.
6. Schwenk, C. F.; Loeffler, H. H.; Rode, B. M. J Chem Phys 2001, 115, 10808.
7. Tongraar, A.; Liedl, K. R.; Rode, B. M. Chem Phys Lett 1998, 286, 56.
8. Tongraar, A.; Liedl, K. R.; Rode, B. M. J Phys Chem A 1998, 102, 10340.
9. Armunanto, R.; Schwenk, C. F.; Rode, B. M. J Phys Chem A 2003, 107, 3132.
10. Schwenk, C. F.; Loeffler, H. H.; Rode, B. M. J Am Chem Soc 2003, 125, 1618.
11. Remsungnen, T.; Rode, B. M. Chem Phys Lett 2003, 367, 586.
12. Kritayakornupong, C.; Plankensteiner, K.; Rode, B. M. Chem Phys Lett 2003, 371, 438.
13. Bakowies, D.; Thiel, W. J Phys Chem 1996, 100, 10580.
14. Gao, J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1996; p. 119, vol. 7.
15. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem Phys Lett 1995, 240, 283.
16. Hofer, T. S.; Armunanto, R.; Randolf, B.; Schwenk, C. F.; Kritayakornupong, C.; Plankensteiner, K.; Rode, B. M., unpublished results.
17. Car, R.; Parrinello, M. Phys Rev Lett 1985, 55, 2471.
18. Pasquarello, A.; Petri, I.; Salmon, P. S.; Parisel, O.; Car, R.; Tóth, É.; Powell, D. H.; Fischer, H. E.; Helm, L.; Merbach, A. Science 2001, 291, 856.
19. Báko, I.; Hutter, J.; Pálinkás, G. J Chem Phys 2003, 117, 9838.
20. Schwenk, C. F.; Rode, B. M. Chem Phys Chem 2003, 4(9), 931-943.
21. Becke, A. D. J Chem Phys 1993, 98, 5648.
22. Schwenk, C. F.; Loeffler, H. H.; Rode, B. M. J Am Chem Soc 2003, 125, 1618.
23. Schwenk, C. F.; Loeffler, H. H.; Rode, B. M. J Chem Phys 2001, 115, 10808.
24. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J Phys Chem 1984, 81, 3684.
25. Stillinger, F. H.; Rahman, A. J Chem Phys 1978, 68, 666.
26. Bopp, P.; Janscó, G.; Heinzinger, K. Chem Phys Lett 1983, 98, 129.
27. Impey, R. W.; Madden, P. A.; McDonald, I. R. J Phys Chem 1983, 87, 5071.
28. Hertz, H. G. Water: A Comprehensive Treatise; Plenum Press: New York, 1973, vol. 3.
29. García, A. E.; Stiller, L. J Comp Chem 1993, 14, 1396.
30. Tran, H. T.; Rode, B. M. http://www.molvision.com, 2002.
31. Lock, A. J.; Woutersen, S.; Bakker, H. J. Femtochemistry and Femtobiology; World Scientific Publishing: Singapore, 2001.
32. Lide, D. R. Handbook of Chemistry and Physics; CRC Press LLC: New York, 1997-1998, vol. 78.
33. Marcus, Y. J Chem Soc Faraday Trans 1 1987, 83, 339.
34. Smirnov, P. R.; Trostin, V. N. Russ J Phys Chem 1995, 69, 1097, (Engl Transl).
35. Sacco, A.; Weingärtner, H.; Braun, B. M.; Holz, M. J Chem Soc Faraday Trans 1994, 90, 849.
36. Engel, G.; Hertz, H. G. Ber Bunsen Phys Chem 1968, 72, 808.