Improvement of the NEMO potential by inclusion of intramolecular polarization

International Journal of Quantum Chemistry

Volumn 109, Issue 6, 2009, Pages 1255-1266

  Holt, Asbjørn ^a   Karlström, Gunnar ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

Force field; Intramolecular polarization; Intramolecule induction; Loprop; NEMO

Indexed keywords

FORCE FIELD; INTRAMOLECULAR POLARIZATION; INTRAMOLECULE INDUCTION; LOPROP; NEMO;

POLARIZATION;

EID: 67149141928     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21950     Document Type: Article

References (42)

1. Buckingham, A. D. Adv Chem Phys 1967, 12, 107.
2. Yu, H.; van Gunsteren, W. F. Comput Phys Comm 2005, 172, 69.
3. Engkvist, O.; Åstrand, P. O.; Karlström, G. Chem Rev 2000, 100, 4087.
4. Hagberg, D.; Karlström, G.; Roos, B. O.; Gagliardi, L. J Am Chem Soc 2005, 127, 14250.
5. Hagberg, D.; Bednarz, E.; Edelstein, N. M.; Gagliardi, L. J Am Chem Soc 2007, 129, 14136.
6. Yanai, T.; Tew, D. P.; Handy, N. C. Chem Phys Lett 2004, 393, 51.
7. Antony, J.; Grimme, S. Phys Chem Chem Phys 2006, 8, 5287.
8. Warshel, A.; Levitt, M. J Mol Biol 1976, 103, 227.
9. Vesely, F. J. J Comp Phys 1977, 24, 361.
10. Warshel, A.; Kato, M.; PisKakov, A. V. J Chem Theory Comp 2007, 3, 2034.
11. Sanderson, R. T. Science 1951, 114, 670.
12. Halgren, T. A.; Damn, W. Curr Opin Struct Biol 2001, 11, 236.
13. Rick, S. W.; Stuart, S. J. Rev Comp Chem 2002, 18, 89.
14. Stern, H. A.; Kaminski, G. A.; Banks, J. L.; Zhou, R.; Berne, B. J.; Friesner, R. A. J Phys Chem B 1999, 103, 4730.
15. Stern, H. A.; Rittner, F; Berne, B. J.; Friesner, R. A. J Chem Phys 2001, 115, 2237.
16. Olson, M. L.; Sundberg, K. R. J Chem Phys 1978, 69, 5400.
17. Jensen, L.; Åstrand, P.-O.; Mikkelsen, K. V. Int J Quant Chem 2001, 84, 513.
18. Houlding, S.; Liem, S. Y; Popelier, P. L. A. Int J Quant Chem 2007, 107, 2817.
19. Darley, M. G.; Handley, C. M.; Popelier, P. L. A. J Chem Theory Comput 2008, 4, 1435.
20. Colonna, E; Evleth, E. M. Chem Phys Lett 1993, 212, 665.
21. Wallqvist, A. Chem Phys 1990, 148, 439.
22. Koch, U.; Popelier, P. L. A.; Stone, A. J. Chem Phys Lett 238, 1995, 253.
23. Koch, U.; Stone, A. J. J Chem Soc Faraday Trans 1996, 92, 1701.
24. Engkvist, O.; Åstrand, P.-O.; Karlström, G. J Phys Chem 1996, 100, 6950.
25. Ren, P.; Ponder, J. W. J Comp Chem 2002, 23, 1497.
26. Rasmussen, T. D.; Ren, P.; Ponder, J. W.; Jensen, E Int J Quant Chem 2007, 107, 1390.
27. Silberstein, L. Phil Mag 1917, 33, 92.
28. Applequist, J.; Carl, J. R.; Fung, K.-K. J Am Chem Soc 1972, 94, 2952.
29. Thole, B. T. Chem Phys 1981, 59, 341.
30. Holt, A.; Karlström, G. J Comp Chem 2008, 29, 1084.
31. Holt, A.; Karlström, G. J Comp Chem 2008, 29, 1905.
32. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem Rev 1994, 94, 1887.
33. Hesselmann, A.; Hanssen, G. Chem Phys Lett 2002, 357, 464.
34. Hesselmann, A.; Hanssen, G. Chem Phys Lett 2002, 362, 319.
35. Hesselmann, A.; Hanssen, G. Chem Phys Lett 2003, 367, 778.
36. Stone, A. J. The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1996.
37. Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V; Stevens, W. J. J Phys Chem A 2001, 105, 293.
38. Kituara, K.; Morokuma, K. Int J Quant Chem 1976, 10, 325.
39. Gresh, N.; Cisneros, G. A.; Darden, T. A.; Piquemal, J.-P. J Chem Theory Comput 2007, 3, 1960.
40. Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor Chim Acta 1990, 77, 291.
41. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput Mater Sci 2003, 28, 222.
42. Gagliardi, L.; Lindh, R.; Karlström, G. J Chem Phys 2004, 121, 4494.