From organic superconductors to DNA: Fragment orbital-based model

International Journal of Quantum Chemistry

Volumn 106, Issue 3, 2006, Pages 734-746

  Castet, Frédéric ^a   Ducasse, Laurent ^a   Fritsch, Alain ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

Effective Hamiltonian; Hole transport in DNA; Many body and quasi particle theories; Semi empirical models and model calculations

Indexed keywords

DNA; ELECTRONS; ELECTROSTATICS; HAMILTONIANS; MOLECULAR DYNAMICS; SUPRAMOLECULAR CHEMISTRY;

EFFECTIVE HAMILTONIAN; HOLE TRANSPORT IN DNA; MANY-BODY AND QUASI-PARTICLE THEORIES; SEMI-EMPIRICAL MODELS AND MODEL CALCULATIONS;

ORGANIC SUPERCONDUCTING MATERIALS;

EID: 33645280320     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20838     Document Type: Conference Paper

References (66)

1. Hückel, E. Z Phys 1931, 70, 204;
2. Hückel, E. Z Phys 1931 , 72, 310;
3. Hückel, E. Z Phys 1932, 76, 628;
4. Hückel, E. Z Phys 1933, 83, 632.
5. Pariser, R.; Parr, R. G. J Chem Phys 1953, 21, 466;
6. Pariser, R.; Parr, R. G. J Chem Phys 1953, 21, 767;
7. Pople, J. A. Trans Faraday Soc 1953, 49, 1375.
8. Hubbard, J. Proc R Soc 1963, A276, 238;
9. Hubbard, J. Proc R Soc 1964, A277, 237;
10. Hubbard, J. Proc R Soc 1964, A281, 401;
11. Hubbard, J. Proc R Soc 1965, A285, 542.
12. Kanamori, J. Prog Theor Phys 1963, 30, 275;
13. Brandow, B. Adv Phys 1977, 26, 651.
14. Fukui, K. Frontier Orbitals and Reaction Paths; World Scientific Series in 20th Century Chemistry, Vol. 7; Fukui, K.; Fujimoto, H., Eds.; World Scientific: New York, 1997.
15. Hoffmann, R. Solids and Surfaces, A Chemist's View of Bonding in Extended Structures; VCH: New York, 1988.
16. Bolvin, H. J Phys Chem A 2003, 107, 5071.
17. Fortunelli, A.; Painelli, A. J Chem Phys 1997, 106, 8041;
18. Fortunelli, A.; Painelli, A. J Chem Phys 1997, 106, 8051.
19. Castet, F.; Fritsch, A.; Ducasse, L. J Phys I (France) 1996, 6, 583.
20. Castet, F.; Ducasse, L.; Fritsch, A. Chem Phys 1998, 37, 232.
21. Mazumdar, S.; Ramasesha, S.; Clay, R. T.; Campbell, D. K. Phys Rev Lett 1999, 82, 1522.
22. Caballol, R.; Castel, O.; Illas, F.; Malrieu, J. P.; Morera, I. P. R. J Phys Chem 1997, 101, 7860.
23. Petuaud-Letang, F.; Fritsch, A.; Bignonneau, G.; Ducasse, L. Theor Chem Ace 1998, 100, 314.
24. Bignonneau, G.; Fritsch, A.; Ducasse, L. Chem Phys 1999, 242, 301.
25. Bignonneau, G.; Fritsch, A.; Ducasse, L. Chem Phys 2001, 269, 107.
26. Pople, J. A.; Sastry, D. P.; Segal, G. A. J Chem Phys 1965, 43, S129.
27. Bechgaard, K.; Jacobsen, C. S.; Mortensen, K.; Pederson, J. H.; Thorup, N. Solid State Commun 1980, 33, 1119.
28. Fumarli, A.; Gianinetti, E.; Raimondi, M.; Sironi, M. Int J Quantum Chem 1998, 69, 151.
29. Tokmachev, A. M.; Tchougréeff, A. L. J Comp Chem 2001, 22, 752.
30. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
31. Li, J.; McWeeny, R. Int J Quantum Chem 2002, 89, 208.
32. Löwdin, P. O. Phys Rev 1955, 97, 1474.
33. Brunaud, G.; Castet, F.; Fritsch, A.; Ducasse, L. Phys Chem Chem Phys 2003, 5, 2104.
34. Brunaud, G.; Castet, F.; Fritsch, A.; Ducasse, L. Phys Chem Chem Phys 2002, 4, 6072.
35. Little, W. A. Phys Rev A 1964, 134, 1416;
36. Synth Metals J Phys 1983, 44, C3-819.
37. Bardeen, J.; Cooper, L. N.; Schrieffer, J. R. Phys Rev 1957, 108, 1175.
38. Castet, F.; Ducasse, L.; Fritsch, A. J Chem Phys 2000, 112, 10625.
39. Slater, J. C. Phys Rev 1929, 34, 1293;
40. Phys Rev 1931, 38,1109.
41. Brunaud, G.; Castet, F.; Fritsch, A.; Kreissler, M.; Ducasse, L. J Phys Chem B 2001, 105, 12665.
42. Nunez, M. E.; Holmquist, G. P.; Barton, J. K. Biochemistry 2001, 40, 12465.
43. Ramasesha, S.; Soos, Z. G. Int J Quantum Chem 1984, 25, 1003.
44. Yoshioka, Y.; Kitagawa, Y.; Tukano, Y.; Yamagushi, K.; Nakamura, T.; Saito, I. J Am Chem Soc 1999, 121, 8712.
45. O'Neill, P.; Parker, A. W.; Plumb, M. A.; Siebbeles, L. D. A. J Phys Chem B 2001, 105, 5283.
46. Henderson, P. T.; Jones, D.; Hampikian, G.; Kan, Y.; Shcuster, G. Proc Natl Acad Sci USA 1999, 96, 8353.
47. Saito, I.; Nakamura, T.; Nakatani, K.; Yoshioka, Y.; Yamagush, K.; Sugiyama, H. J Am Chem Soc 1998, 120, 12686.
48. Melvin, T.; Plumb, M. A.; Botchway, S. W.; O'Neill, P.; Parker, A. W. Photochem Photobiol 1995, 61, 584.
49. Saito, I.; Takayama, M.; Kawanishi, S. J Am Chem Soc 1995, 117, 5590.
50. Voityuk, A. A.; Jortner, J.; Bixon, M.; Rösch, N. Chem Phys Lett 2000, 324, 430.
51. Shuster, G. B. Ace Chem Res 2000, 33, 253.
52. Lewis, F. D.; Zuo, X.; Liu, J.; Hayes, R. T.; Wasielewski, M. R. J Am Chem Soc 2002, 124, 4568.
53. O'Neill, M. A.; Barton, J. K. Proc Natl Acad Sci USA 2002, 99, 16543.
54. Voityuk, A. A.; Siriwong, K.; Rösh, N. Phys Chem Chem Phys 2002, 3, 5421.
55. Voityuk, A.; Jortner, J.; Bixon, M.; Rosch, N. J Chem Phys 2001, 114, 5614.
56. Kurnikov, I. V.; Tong, G. S. M.; Madrid, M.; Beratan, D. N. J Chem Phys B 2002, 106, 7.
57. Beveridge, D.; Lavery, R. Theoretical Biochemistry and Molecular Biophysics; Adenine: Schenectady, NY, 1991.
58. Sartor, V.; Boone, E.; Schuster, G. B. J Phys Chem B 2001, 105, 11057.
59. Kasai, H.; Yamaizumi, Z.; Berger, M.; Cadet, J. J Am Chem Soc 1992, 114, 9692.
60. Melvin, T.; Botchway, S. W.; Parker, A. W.; O'Neill, P. J Am Chem Soc 1996, 118, 10031.
61. Sugiyama, H.; Saito, I. J Am Chem Soc 1996, 118, 7063.
62. Schneider, B.; Berman, H. J Biophys 1995, 69, 2661.
63. Moroni, F.; Famulari, A.; Raimondi, M. J Phys Chem A 2001, 105, 1169.
64. Shishkin, O. V.; Gorb, L.; Leszczynski, J. J Phys Chem B 2000, 104, 5357;
65. Int J Mol Sci 2000, 1, 17.
66. Zhanpeisov, N. U.; Leszczynski, J. J Mol Struct (Theochem) 1999, 487, 107.