Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water

Journal of Computational Chemistry

Volumn 28, Issue 6, 2007, Pages 1057-1067

  Vchirawongkwin, Viwat ^a   Hofer, Thomas S ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Hydration energy; Hydration structure; QM MM MD; Simulation; Thallium

Indexed keywords

COMPUTER SIMULATION; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY;

HYDRATION ENERGY; HYDRATION STRUCTURE; LIQUID WATER; WATER MOLECULES;

QUANTUM THEORY;

EID: 34047143163     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20486     Document Type: Article

References (53)

1. Bulkley, B. H.; Rouleau, J.; Strauss, H. W.; Pitt, B. New Engl J Med 1975, 293, 1113.
2. Strauss, H. W.; Harrison, K.; Langan, J. K.; Lebowitz, E.; Pitt, B. Circulation 1975, 51, 641.
3. Harris, W. R.; Messori, L. Coord Chem Rev 2002, 228, 237.
4. Leung, K. M.; Ooi, V. E. C. Chemosphere 2000, 41, 155.
5. Léonard, A.; Gerber, G. B. Mutat Res 1997, 387, 47.
6. Villaverde, M. S.; Verstraeten, S. V. Arch Biochem Biophys 2003, 417, 235.
7. Rocha, J. B. T.; Tuerlinckx, S. M.; Schetinger, M. R. C.; Folmer, V. Toxicol Appl Pharmacol 2004, 200, 169.
8. Ohtaki, H.; Radnai, T. Chem Rev 1993, 93(3), 1157.
9. Blixt, J.; Glaser, J.; Mink, J.; Persson, I.; Persson, P.; Sandström, M. J Am Chem Soc 1995, 117, 5089.
10. Glaser, J.; Johansson, G. Acta Chem Scand Ser A 1981, 35, 639.
11. Impey, R. W.; Madden, P. A.; McDonald, I. R. J Phys Chem 1983, 87, 5071.
12. Obst, S.; Bradaczek, H. J Phys Chem 1996, 100, 15677.
13. Koneshan, S.; Rasaiah, J. C.; Lynden-Bell, R. M.; Lee, S. H. J Phys Chem 61998, 102, 4193.
14. Kritayakomupong, C.; Yagüe, J. I.; Rode, B. M. J Phys Chem A 2002, 106, 10584.
15. Texler, N. R.; Rode, B. M. J Phys Chem 1995, 99, 15714.
16. Marini, G. W.; Texler, N. R.; Rode, B. M. J Phys Chem 1996, 100, 6808.
17. Rode, B. M.; Schwenk, C. F.; Tongraar, A. J Mol Liq 2004, 110, 105.
18. Rode, B. M.; Schwenk, C. F.; Hofer, T. S.; Randolf, B. R. Coord Chem Rev 2005, 249, 2993.
19. Kritayakomupong, C.; Plankensteiner, K.; Rode, B. M. J Comput Chem 2004, 25, 1576.
20. Tongraar, A.; Liedl, K. R.; Rode, B. M. J Phys Chem A 1998, 102, 10340.
21. Tongraar, A.; Liedl, K. R.; Rode, B. M. J Phys Chem A 1997, 101, 6299.
22. Hofer, T. S.; Randolf, B. R.; Rode, B. M. Phys Chem Chem Phys 2005, 7, 1382.
23. Remsungnen, T.; Rode, B. M. Chem Phys Lett 2004, 385, 491.
24. Kritayakornupong, C.; Plankensteiner, K.; Rode, B. M. Chem Phys Chem 2004, 5, 1499.
25. Kritayakornupong, C.; Plankensteiner, K.; Rode, B. M. J Chem Phys 2003, 119, 6068.
26. Bernardi, F.; Olivucci, M.; Robb, M. A. J Am Chem Soc 1992, 114, 1606.
27. Åaqvist, J.; Warshel, A. Chem Rev 1993, 93, 2523.
28. Muller, R. P.; Warshel, A. J Phys Chem 1995, 99, 17516.
29. Thompson, M. A. J Phys Chem 1996, 100, 14492.
30. Cummins, P. L.; Gready, J. E. J Comput Chem 1997, 18, 1496.
31. Gao, J.; Amara, P.; Alhambra, C.; Field, M. J. J Phys Chem A 1998, 102, 4714.
32. Bopp, P. Chem Phys 1986, 106, 205.
33. Inada, Y.; Loeffler, H. H.; Rode, B. M. Chem Phys Lett 2002, 358, 449.
34. Hofer, T. S.; Tran, H. T.; Schwenk, C. F.; Rode, B. M. J Comput Chem 2004, 25, 211.
35. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can J Chem 1992, 70, 612.
36. T. H. Dunning, J.; Hay, P. J. In Modern Theoretical Chemistry: Methods of Electronic Structure Theory Vol. 3; Schaefer, H. F., III, Ed.; Plenum: New York, 1977; p. 1-27.
37. Dunning, Jr., T. H. J Chem Phys 1970, 53(7), 2823.
38. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Klmel, C. Chem Phys Lett 1989, 162, 165.
39. Brode, S.; Horn, H.; Ehrig, M.; Moldrup, D.; Rice, J. E.; Ahlrichs, R. J Comput Chem 1993, 14, 1142.
40. Arnim, M. V.; Ahlrichs, R. J Comput Chem 1998, 19, 1746.
41. Ahlrichs, R.; Arnim, M. V. In Methods and Techniques in Computational Chemistry: METECC-95 STEP Cagliari, 1995; p. 509-554.
42. Stillinger, F. H.; Rahman, A. J Chem Phys 1978, 68(2), 666.
43. Bopp, P.; Janscó, G.; Heinzinger, K. Chem Phys Lett 1983, 98(2), 129.
44. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J Chem Phys 1984, 81, 3684.
45. Lide, D. R. CRC Handbook of Chemistry and Physics 84th ed.; CRC Press: Boca Raton, FL, 2003.
46. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 299.
47. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, B. D.; Swaminathan, S.; Karplus, M. J Comput Chem 1983, 4, 187.
48. Scott, A. P.; Radom, L. J Phys Chem 1996, 100, 16502.
49. DeFrees, D. J.; McLean, A. D. J Chem Phys 1985, 82(1), 333.
50. Grev, R. S.; Janssen, C. L.; III, H. F. S. J Chem Phys 1991, 95(7), 5128.
51. Xenides, D.; Randolf, B. R.; Rode, B. M. J Chem Phys 2005, 122, 174506.
52. Mink, J.; Németh, C.; Hajba, L.; Sandström, M.; Goggin, P. J Mol Struct 2003, 661-662, 141.
53. Marcus, Y. J Chem Soc Faraday Trans 1 1987, 83, 339.