Quantum chemistry of macromolecular shape

International Reviews in Physical Chemistry

Volumn 16, Issue 3, 1997, Pages 361-388

  Mezey, Paul G ^a  

^a UNIVERSITY OF SASKATCHEWAN   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001032874     PISSN: 0144235X     EISSN: 1366591X     Source Type: Journal    
DOI: 10.1080/014423597230226     Document Type: Article

References (92)

1. Hartree, D. R., 1928, Proc. Camb. phil. Soc. math. phys. Sci., 24, 111, 426.
2. Hartree, D. R., 1929, Proc. Camb. phil. Soc. math. phys. Sci., 25, 225, 310.
3. Fock, V., 1930, Z. physik, 61, 126.
4. Hall, G. G., 1951, Proc. R. Soc. A, 205, 541.
5. Roothaan, C. C., 1951, Rev. mod. Phys., 23, 69.
6. Roothaan, C. C., 1960, Rev. mod. Phys., 32, 179.
7. Mulliken, R. S., 1955, J. chem. Phys., 23, 1833, 1841, 2338, 2343.
8. Mulliken, R. S., 1962, J. chem. Phys., 36, 3428.
9. Gillespie, R. J., 1972, Molecular Geometry (London: Van Nostrand Reinhold).
10. Gillespie, R. J., and Hargittai, I., 1991, The VSEPR Model of Molecular Geometry (Boston, Massachusetts: Allyn and Bacon).
11. Szabo, A., and O stlund, N. S., 1982, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (London: Macmillan).
12. Frisch, M.J., Head-Gordon, M., Trucks, G. W., Foresman, J. B., Schlegel, H. B., RAGHAVACHARI, K., ROBB, M. A., BINKLEY, J. S., GONZALEZ, C., DEFRIES, D. J., FOX, D. J., Whiteside, R. A., Seeger, R., Melius, C. F., Baker, J., Martin, R., Kahn, L. R., Stewart, J. J. P., Topiol, S., and Pople, J. A., 1990, GAUSSIAN 90 (Pittsburgh, Pennsylvania: Gaussian, Inc.).
13. Coppens, P., and HALL, M. B. (editors), 1982, Electron Distribution and the Chemical Bond (New York: Plenum).
14. March, N. H., 1989, Electron Density Theory of Atoms and Molecules (New York: Academic Press).
15. Karle, J., 1991, Proc. natn. Acad. Sci. USA, 88, 10099.
16. Pichon-Pesme, V., Lecomte, C., Wiest, R., and Bénard, M., 1992, J. Am. chem. Soc., 114, 2713.
17. WIEST, R., Pichon-Pesme, V., Bénard, M., and Lecomte, C., 1994, J. phys. Chem 98, 1351.
18. Collard, K., and Hall, G. G., 1977, Int. J. quant. Chem., 12, 623.
19. Tal, Y., Bader, R. F. W., Nguyen-Dang, T. T., Ojha, M., and Anderson, S. G., 1981, J. chem. Phys., 74, 5162.
20. Bader, R. F. W., Nguyen-Dang, T. T., 1981, Adv. quant. Chem., 14, 63.
21. CIOSLOWSKI, J., 1990, J. phys. Chem., 94, 5496.
22. CIOSLOWSKI, J., Mixon, S. T., and Edwards, W. D., 1991, J. Am. chem. Soc., 113, 1083.
23. CIOSLOWSKI, J., and Fleischmann, E. D., 1991, J. chem. Phys., 94, 3730.
24. CIOSLOWSKI, J., O’Connor, P. B., and Fleischmann, E. D., 1991, J. Am. chem. Soc., 113, 1086.
25. CIOSLOWSKI, J., Mixon, S. T., and Fleischmann, E. D., 1991, J. Am. chem. Soc., 113, 4751.
26. CIOSLOWSKI, J., and Mixon, S. T., 1992, Can. J. Chem., 70, 443.
27. Hohenberg, P., and Kohn, W., 1964, Phys. Rev., 136, B864.
28. Kohn, W., and Sham, L. J., 1965, Phys. Rev., 140, A1133.
29. Parr, R. G., 1975, Proc. natn. Acad. Sci. USA, 72, 763.
30. Levy, M., 1979, Proc. natn. Acad. Sci. USA, 76, 6062.
31. Levy, M., 1982, Phys. Rev. A, 26, 1200.
32. Ludena, E. V., 1983, J. chem. Phys., 79, 6174.
33. Perdew, J. P., 1986, Phys. Rev. B, 33, 8822.
34. Becke, A., 1986, Phys. Rev. A, 33, 2786.
35. Becke, A., 1986, J. chem. Phys., 84, 4524.
36. Politzer, P., 1987, J. chem. Phys., 86, 1072.
37. Salahub, D. R., 1987, Adv. chem. Phys., 69, 447.
38. Becke, A., 1988, J. chem. Phys., 88, 1053.
39. Becke, A., 1988, Phys. Rev. A, 38, 3098.
40. Parr, R. G., 1988, J. phys. Chem., 92, 3060.
41. Tachibana, A., 1988, Int. J. quant. Chem., 34, 309.
42. Tachibana, A., 1988, High Temperature Superconducting Materials, edited by W. E. Hatfield and J. H. Miller (New York: Dekker), pp. 86-96.
43. Parr, R. G., and Yang, W., 1989, Density Functional Theory of Atoms and Molecules (Oxford: Clarendon).
44. Kryachko, E. S., and Ludena, E. V., 1989, Density Functional Theory of Many-Electron Systems (Dordrecht: Kluwer).
45. Ziegler, T., 1991, Chem. Rev., 91, 651.
46. Papai, I., Goursot, A., St-Amant, A., and Salahub, D. R., 1992, Theor. chim. Acta, 84, 217.
47. Labanowski, J. K., and Andzelm, J. (editors), 1991, Density Functional Methods in Chemistry (New York: Springer).
48. Andzelm, J., and Wimmer, E., 1992, J. chem. Phys., 96, 1280.
49. Seminario, J. M., and Politzer, P., 1992, Int. J. quant. Chem. Symp., 26, 497.
50. Mezey, P. G., 1995, Molecular Similarity, Topics in Current Chemistry, Vol. 173, edited by K. Sen (Berlin: Springer), pp. 63-83.
51. Mezey, P. G., 1995, Molecular Similarity in Drug Design, edited by P. M. Dean (Glasgow: Chapman & Hall-Blackie), pp. 241-268.
52. Mezey, P. G., 1995, Structural Chem., 6, 261.
53. Mezey, P. G., 1996, Adv. Quant. Chem., 27, 163.
54. Mezey, P. G., 1996, Computational Chemistry: Reviews and Current Trends, Vol. 1 edited by J. Leszczynski (Singapore: World Scientific), pp. 109-137.
55. Walker, P. D., and Mezey, P. G., 1993, J. Am. chem. Soc., 115, 12423.
56. Walker, P. D., and Mezey, P. G., 1994, J. Am. chem. Soc., 116, 12022.
57. Walker, P. D., and Mezey, P. G., 1994, Can. J. Chem., 72, 2531.
58. Walker, P. D., and Mezey, P. G., 1995, J. math. Chem., 17, 203.
59. Walker, P. D., and Mezey, P. G., 1995, J. comput. Chem., 16, 1238.
60. Mezey, P. G., Zimpel, Z., Warburton, P., Walker, P. D., Irvine, D. G., Dixon, D. G., and Greenberg, B., 1996, J. chem. Inf. Comput. Sci., 36, 602.
61. Walker, P. D., and Mezey, P. G., 1993, Program MEDLA 93 (Mathematical Chemistry Research Unit, University of Saskatchewan).
62. MEZEY, P. G., 1995, J. math. Chem 18, 141.
63. MEZEY, P. G., 1996, Adv. molec. Similarity, 1, 89.
64. MEZEY, P. G., 1997, Int. J. quant. Chem., 63, 39.
65. MEZEY, P. G., 1995, Program ADMA 95 (Mathematical Chemistry Research Unit, University of Saskatchewan).
66. MEZEY, P. G., 1992, J. chem. Inf. Comp. Sci., 32, 650.
67. MEZEY, P. G., 1993, Shape in Chemistry: An Introduction to Molecular Shape and Topology (New York: VCH).
68. MEZEY, P. G., 1994, Can. J. Chem., 72, 928.
69. MEZEY, P. G., 1990, Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (New York: VCH), pp. 265-294.
70. MEZEY, P. G., 1996, Program SWAT 96 (Mathematical Chemistry Research Unit, University of Saskatchewan).
71. MEZEY, P. G., 1986, Int. J. quant. Chem., quant. Biol. Symp., 12, 113.
72. MEZEY, P. G., 1987, J. comput. Chem., 8, 462.
73. MEZEY, P. G., 1987, Int. J. quant. Chem., quant. Biol. Symp., 14, 127.
74. MEZEY, P. G., 1988, J. math. Chem., 2, 325.
75. Zimpel, Z., and Mezey, P. G., 1996, Int. J. quant. Chem., 59, 379.
76. Pilar, F. L., 1968, Elementary Quantum Chemistry (New York: McGraw-Hill).
77. McWeeny, R., and Sutcliffe, B.T., 1969, Methods of Molecular Quantum Mechanics (New York: Academic Press).
78. Löwdin, P. O., 1950, J. chem. Phys., 18, 365.
79. Löwdin, P. O., 1956, Adv. Phys., 5, 1.
80. Löwdin, P. O., 1970, Adv. quant. Chem., 5, 185.
81. Massa, L., Huang, L., and Karle, J., 1995, Int. J. quant. Chem., quant. Biol. Symp., 29, 371.
82. Hellmann, H., 1937, Einfuhrung in die Quantenchemie (Leipzig: Deuticke), Section 54.
83. Feynman, R. P., 1939, Phys. Rev., 56, 340.
84. Epstein, S. T., 1981, The Force Concept in Chemistry, edited by B. M. Deb, (New York: Van Nostrand Reinhold).
85. Mezey, P. G., 1990, Reports in Molecular Theory edited by H. Weinstein and G. Naray- Szabo (Boca Raton, Florida: CRC Press), pp. 165-183.
86. Mezey, P. G., 1990, Concepts and Applications of Molecular Similarity edited by M. A. Johnson and G. M. Maggiora (New York: Wiley), pp. 321-368.
87. Arteca, G. A., and Mezey, P. G., 1992, Chem. Phys., 161, 1.
88. Walker, P. D., Arteca, G. A., and Mezey, P. G., 1993, J. comput. Chem., 14, 1172.
89. Walker, P. D., Maggiora, G. M., Johnson, M. A., Petke, J. D., and Mezey, P. G., 1995, J. chem. Inf. Comput. Sci., 35, 568.
90. Walker, P. D., Mezey, P. G., Maggiora, G. M., Johnson, M. A., and Petke, J. D., 1995, J. comput Chem., 16, 1474.
91. Heal, G. A., Walker, P. D., Ramek, M., and Mezey, P. G., 1996, Canad. J. Chem., 74, 1660.
92. Mezey, P. G., and Walker, P. D., 1997, Drug Discovery Today, 2, 6.