The equivalent potential of water molecules for electronic structure of alanine

Molecular Physics

Volumn 106, Issue 11, 2008, Pages 1427-1439

  Yan, Shu ^a   Zheng, Haoping ^a   Zhang, Tian ^a  

^a TONGJI UNIVERSITY   (China)

Author keywords

Alanine; Electronic structure; Free cluster calculation; Self consistent cluster embedding calculation; Water molecule

Indexed keywords

COMPUTER NETWORKS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; PROBABILITY DENSITY FUNCTION;

ALANINE; ELECTRONIC STRUCTURE; FREE CLUSTER CALCULATION; SELF-CONSISTENT CLUSTER-EMBEDDING CALCULATION; WATER MOLECULE;

MOLECULES;

EID: 51449110831     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802245184     Document Type: Article

References (57)

1. W. Yang, Phys. Rev. Lett. 66, 1438 (1991);
2. Phys. Rev. A. 44, 7823 (1991).
3. P. Cortona, Phys. Rev. B 44, 8454 (1991).
4. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
5. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993).
6. X.-P. Li, R.W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
7. P. Ordejon, D.A. Drabold, R.M. Martin, et al., Phys. Rev. B 51, 1456 (1995).
8. W. Yang and T. Lee, J. Chem. Phys. 103, 5674 (1995).
9. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
10. P. Ordejon, E. Artacho, and J.M. Soler, Phys. Rev. B 53, 10441 (1996).
11. R. Baer and M. Head-Gordon, Phys. Rev. Lett. 79, 3962 (1997).
12. M. Klessinger and R. McWeeny, J. Chem. Phys. 42, 3343 (1965).
13. J. Li and R. McWeeny, Int. J. Quantum Chem. 89, 208 (2002).
14. T.A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993).
15. T.A. Wesolowski, in Computational Chemistry: Reviews of Current Trends, edited by Leszczynski J. (World Scientific, Singapore, 2006), Vol. X, pp. 1-82.
16. N. Govind, Y.A. Wang, A.J.R. da Silva, et al., Chem. Phys. Lett. 295, 129 (1998).
17. H. Zheng, Phys. Lett. A. 226, 223 (1997);
18. H. Zheng,Phys. Lett. A 231, 453 (1997).
19. H. Zheng, Phys. Rev. B 48, 14868 (1993).
20. H. Zheng, Physica B 212, 125 (1995).
21. H. Zheng, B.K. Rao, S.N. Khanna, et al., Phys. Rev. B 55, 4174 (1997).
22. H. Zheng, Y. Wang, and G. Ma, Eur. Phys. J. B 29, 61 (2002).
23. J. He and H. Zheng, Acta Phys. Sin. 51, 2580 (2002).
24. S. Lin and H. Zheng, Acta Phys. Sin. 54, 4680 (2005).
25. H. Zheng and S. Lin, J. Phys. Conference Series 29, 129 (2006).
26. H. Zheng, Phys. Rev. E 62, 5500 (2000).
27. H. Zheng, Progr. Phys. 20, 291 (2000).
28. H. Zheng, Mod. Phys. Lett. B 16, 1151 (2002).
29. H. Zheng, Phys. Rev. E 68, 051908 (2003).
30. T. Lazaridis and M. Karplus, Proteins: Structure, Function, Genetics 35, 133 (1999).
31. B.R. Gelin and M. Karplus, Biochemistry 18, 1257 (1979).
32. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
33. A. Klamt and G.J. Schuurmann, Chem. Soc., Perkin. Trans. 2, 799 (1993).
34. H. Guo and M. Karplus, J. Phys. Chem. 98, 7104 (1994).
35. M. Schaefer and M. Karplus, J. Phys. Chem. 100, 1578 (1996).
36. F. Eckert and A. Klamt, AIChE J. 48, 369 (2002).
37. J.B. Foresman, T.A. Keith, K.B. Wiberg, et al., J. Phys. Chem. 16098, 100 (1996).
38. X. Wang, H. Zheng, and C. Li, Eur. Phys. J. B 52, 255 (2006).
39. C.Li, H.Zheng, andX. Wang, Sci. ChinaG50, 15(2007).
40. T. Zhang, H. Zheng, and S. Yan, J. Comput. Chem. 28, 1848 (2007).
41. C. Li, H. Zheng, and X. Wang, J. Phys.: Condensed Matter 19, 116102 (2007).
42. T. Zhang, H. Zheng, and S. Yan, J. Comput. Chem. 29, 1780 (2008).
43. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
44. W. Kohn and L.J. Sham, Phys. Rev. A 140, 1133 (1965).
45. H. Chen, PhD. thesis, Louisiana State University (1988, unpublished work).
46. H. Chen, J. Callaway, and P.K. Misra, Phys. Rev. B 38, 195 (1998).
47. H. Chen and J. Callaway, Phys. Rev. B 44, 2289 (1991).
48. H. Zheng, PhD. thesis, Louisiana State University (1993, unpublished work).
49. H. Zheng and J. He, J. Tongji Univ. 29, 593 (2001).
50. W. Xu and H. Zheng, J. Tongji Univ. 31, 374 (2003).
51. S. Lin and H. Zheng, J. Tongji Univ. 32, 551 (2004).
52. J. Hao and H. Zheng, Acta Phys. Sin. 53, 1044 (2004).
53. H. Zheng and J. Hao, Chinese Phys. 14, 529 (2005).
54. B. Guillot, J. Mol. Liquids 101, 219 (2002).
55. S.W. Rick, J. Chem. Phys. 114, 2276 (2001).
56. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, et al., in Intermolecular Forces, edited by Pullman B. (Reidel, Dordrecht, 1981), p. 331.
57. G.W. Robinson, S.-B. Zhu, S. Singh, et al., Water in Biology, Chemistry and Physics: Experimental Overviews and Computational Methodologies (World Scientific, Singapore, 1996).