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References

  1. R. S. Mulliken, J. Chem. Phys., 23, 1833 (1955)

    Article  CAS  Google Scholar 

  2. R. S. Mulliken, J. Chem. Phys., 23, 1841 (1955)

    Article  CAS  Google Scholar 

  3. R. S. Mulliken, J. Chem. Phys., 23, 2338 (1955)

    Article  CAS  Google Scholar 

  4. R. S. Mulliken, J. Chem. Phys., 23, 2343 (1955).

    Article  CAS  Google Scholar 

  5. E. Clementi, Int. J. Quant. Chem. Vol. IS, 307 (1967)

    Google Scholar 

  6. E. Clementi, Int. J. Quant. Chem. Vol. III S, 169 (1969).

    Google Scholar 

  7. The IBMOL program has been updated a number of times in the last decade. See E. Clementi and D. R. Davis, J. of Comp. Phys., 1, 223 (1966) IBM Tech. Rep. RJ #853, May (1971) RJ #883, June (1971) E. Clementi, E. Ortoleva, G. Castiglione, J. Comp. Chem. (in press).

    Google Scholar 

  8. E. Clementi, IBM Journal of Res. and Dev., 9 No. 1, (1965).

    Google Scholar 

  9. E. Clementi, L. Gianolio (unpublished data) the M.C. data are those by S. Romano and E. Clementi, Gazz. Chim. It, 108, 319 (1978).

    Google Scholar 

  10. E. Clementi, “Selected Topics in Molecular Physics”; Verlag Chemie Gmbh (1972).

    Google Scholar 

  11. E. Wigner, Phys. Rev., 46, 1002 (1934).

    Article  CAS  Google Scholar 

  12. E. Clementi, J. Chem. Phys. 38, 2248 (1963)

    Article  CAS  Google Scholar 

  13. E. Clementi, J. Chem. Phys. 39, 175 (1963)

    Article  CAS  Google Scholar 

  14. E. Clementi, J. Chem. Phys. 42, 2783 (1965).

    Article  CAS  Google Scholar 

  15. A. Veillard and E. Clementi, J. Chem. Phys. 44, 3050 (1966)

    Article  Google Scholar 

  16. A. Veillard and E. Clementi, J. Chem. Phys. 49, 2415 (1968)

    Article  CAS  Google Scholar 

  17. E. Clementi, W. Kralmer, C. Salez, J. Chem. Phys. 53, 125 (1970).

    Article  CAS  Google Scholar 

  18. J. C. Slater, Phys. Rev. 81, 385 (1951).

    Article  CAS  Google Scholar 

  19. W. Kohn, L. J. Sham, Phys. Rev. 140A, 1133 (1965)

    Article  Google Scholar 

  20. P. Hohenberg and W. Kohn, Phys. Rev. 136B, 864 (1964).

    Article  Google Scholar 

  21. P. Gombas. See for example, Pseudopotentiale, Springer-Verlag, New York (1967).

    Google Scholar 

  22. See for example, H. Gell-Mann, K. A. Brueckner, Phys. Rev. 106, 364 (1057).

    Article  Google Scholar 

  23. In addition to Reference 4, see E. Clementi in Computers and Their Role in the Physical Sciences:, (S. Fernbach, A. Taub, Eds., Gordon and Breach 1970), pp. 503–542; E. Clementi, “Chemistry of the Cyano Group”, (F. Rappoport, Ed., Wiley and Sons 1971) pp. 1–63; Proc. Natl. Acad. Sci. U.S.A., 69, 2942 (1972).

    Google Scholar 

  24. R. G. Gordon, Y. S. Kim, J. Chem. Phys. 56, 3122 (1972).

    Article  CAS  Google Scholar 

  25. E. Clementi, B. Roos, C. Salez and A.’ Veillard, IBM Tech. Rep. RJ518 (1968)

    Google Scholar 

  26. E. Clementi, L. Gianolio and R. Pavani, Gazz. Chim. It. 108, 181 (1978).

    Google Scholar 

  27. G. C. Lie and E. Clementi, J. Chem. Phys. 60, 1275 (1974)

    Article  CAS  Google Scholar 

  28. G. C. Lie and E. Clementi, J. Chem. Phys. 60, 1288 (1974).

    Article  CAS  Google Scholar 

  29. R. Pavani, E. Clementi, J. Chem. Phys. 67, 3403 (1977)

    Article  CAS  Google Scholar 

  30. C. Roetti and E. Clementi, J. Chem. Phys. 60, 3342 (1974)

    Article  CAS  Google Scholar 

  31. C. Roetti and E. Clementi, J. Chem. Phys. 61, 2062 (1974).

    Article  CAS  Google Scholar 

  32. The data on the ionization potential electron affinity are to be published by Clementi, Pavani and Roetti. This study on the ionization potentials and electron affinities was reported at the III American Conference on Theoretical Chemistry, Boulder, Colorado (6/25–6/30 in 1978).

    Google Scholar 

  33. See for example, S. Antoci and L. Mihich, Gazz. Chim. It., 108, 383 (1978) and references therein given.

    CAS  Google Scholar 

  34. E. Clementi, J. of Mol. Spect., 12, 18 (1964)

    Article  Google Scholar 

  35. E. Clementi and H. Hartmann, Phys. Rev. 133, A1294 (1964).

    Google Scholar 

  36. See for example L. D. Landau and E. M. Lifshitz, Course of Theoretical Physics, Pergamon Press, Oxford (1960).

    Google Scholar 

  37. N. Metropolis, A. W. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys., 21, 1078 (1953).

    Article  Google Scholar 

  38. B. M. Alder and T. W. Wainwright, J. Chem. Phys., 31, 459 (1959).

    Article  CAS  Google Scholar 

  39. See for example I. Prigogine, R. Lefever, Advances in Chemical Physics, vol. 39, R. Lefever and A. Goldbeter Eds., Wiley and Sons, New York (1978) G. Nicolis, I. Prigogine, Selforganization in Nonequilibrium System, Wiley-Interscience, New York (1977) R. Glansdorff, I. Prigogine, Thermodynamic Theory of Structure, Stability and Fluctuations, Wiley-Interscience, New York (1971).

    Google Scholar 

  40. K. S. Pitzer, J. Chem. Phys., 5, 469 (1937).

    Article  CAS  Google Scholar 

  41. K. S. Pitzer and W. D. Gwinn, J. Chem. Phys., 10, 428 (1942).

    Article  CAS  Google Scholar 

  42. H. Lifson, J. Chem. Phys., 30, 964 (1959).

    Article  CAS  Google Scholar 

  43. A. M. Liquori, “Principles of Biomolecular Organization” Ciba Foundation Symposium, London, p. 40 (1966)

    Google Scholar 

  44. A. M. Liquori, Q. Rev. Biophys., 2, 165 (1969).

    Google Scholar 

  45. Y. Y. Gotlied, Soviet Phys. Tech. Phys., 4, 465 (1959)

    Google Scholar 

  46. Y. Y. Gotlied, Soviet Phys. Tech. Phys. 2, 637, (1957).

    Google Scholar 

  47. T. M. Birchstein and O. B. Ptitsyn, Conformation of Macro-molecules (Interscience Publishers, N.Y. 1966).

    Google Scholar 

  48. K. Nagai, J. Chem. Phys., 38, 924 (1963)

    Article  CAS  Google Scholar 

  49. K. Nagai, J. Chem. Phys., 40, 2818 (1964)

    Article  CAS  Google Scholar 

  50. K. Nagai, J. Chem. Phys., 45, 838 (1966).

    Article  CAS  Google Scholar 

  51. J. E. Mark, J. Am. Chem. Soc, 88, 4354 (1966)

    Article  CAS  Google Scholar 

  52. J. E. Mark, J. Am. Chem. Soc 88, 3708 (1966)

    Article  CAS  Google Scholar 

  53. J. E. Mark, J. Am. Chem. Soc 89, 6829 (1967).

    Article  CAS  Google Scholar 

  54. P. J. Flory, Statistical mechanics of chain molecules (Interscience Publishers, New York 1969).

    Google Scholar 

  55. R. M. Pitzer and W. W. Lipscomb, J. Chem. Phys., 39, 1995 (1963).

    Article  CAS  Google Scholar 

  56. E. Clementi and R. D. Davies, J. Chem. Phys., 45, 2593 (1966)

    Article  CAS  Google Scholar 

  57. W. Fink, D. C. Pan and L. C. Allen, J. Chem. Phys., 47, 895 (1967).

    Article  CAS  Google Scholar 

  58. L. Pederson and K. Morokuma, J. Chem. Phys., 46, 3941 (1967).

    Article  Google Scholar 

  59. A. Veillard, Chem. Phys. Letters, 3, 128 (1969)

    Article  CAS  Google Scholar 

  60. A. Veillard, Chem. Phys. Letters, 3, 565 (1969).

    Article  CAS  Google Scholar 

  61. E. Clementi, Physics of Electronic and Atomic Collisions, pp. 399–426 North-Holland Publishers (1971).

    Google Scholar 

  62. G. C. Lie and E. Clementi, J. Chem. Phys., 60, 3005 (1974).

    Article  CAS  Google Scholar 

  63. a. O. Matsuoka, C. Tosi and E. Clementi, Biopolymers, 17, 33 (1978).

    Article  CAS  Google Scholar 

  64. C. Tosi, O. Matsuoka and E. Clementi, Biopolymers, l7, 51 (1978).

    Article  Google Scholar 

  65. C. Tosi, O. Matsuoka and E. Clementi, Biopolymers, 17, 67 (1978).

    Article  CAS  Google Scholar 

  66. C. Tosi, E. Pescatori and E. Clementi, Biopolymers, 18, 203 (1979).

    Article  CAS  Google Scholar 

  67. S. R. Niketic and K. Rasmusse, Lecture Notes in Chemistry, Vol. 3, Springer-Verlag, Berlin (1977). The Constitent Force Field.

    Google Scholar 

  68. J. P. Malrieu, Electronic Structure Calculation (G. A. Segal, Ed.) Plenum Press, New York, 1977.

    Google Scholar 

  69. J. Hermans, D. R. Ferro, J. E. McQueen, S. C. Wet, in “Environmental Effects On Molecular Structure And’ Properties”, B. Pulmann, Ed., Reidel, Dordrecht, 1976, p. 459.

    Chapter  Google Scholar 

  70. G. Corongiu and E. Clementi (unpublished data).

    Google Scholar 

  71. G. Bolis, M. Ragazzi, D. Salvaderi, D. R. Ferro and E. Clementi, Int. J. Quant. Chem., 14, 815 (1978).

    Article  CAS  Google Scholar 

  72. J. Drenth, J. N. Jansonious, R. Koexoek, H. M. Swen, B. G. Wolthers, Nature (London), 218, 929 (1968).

    Article  CAS  Google Scholar 

  73. J. Drenth, H. M. Swen, W. Hoogenstraaten, L. A. A. Sluyterman, Proc. K. Akad. Wet. Amsterdam, B78, 1C4 (1975).

    Google Scholar 

  74. J. Drenth, K. H. Kalk, H. M. Swen, Biochemistry, 15, 3731 (1976).

    Article  CAS  Google Scholar 

  75. S. Scheiner, D. A. Kleier, W. N. Lipscomb, Proc. Nat. Acad. Sei. U.S.A., 72, 2660 (1975).

    Article  Google Scholar 

  76. R. Broer, P.Th. Van Duijnen, W. C. Nieuwpoort, Chem. Phys. Lett., 42, 525 (1976).

    Article  CAS  Google Scholar 

  77. F. A. Momany, R. F. McGuire, A. W. Burgess, H. A. Scheraga, J. Phys. Chem., 79, 2361 (1975).

    Article  CAS  Google Scholar 

  78. E. Clementi, J. Chem. Phys. 46, 3851 (1967)

    Article  CAS  Google Scholar 

  79. E. Clementi, J. Chem. Phys. 47, 2323 (1967).

    Article  CAS  Google Scholar 

  80. E. Clementi, J. Chem. Phys., 46, 3842 (1967).

    Article  CAS  Google Scholar 

  81. R. S. Mulliken, Chem. Revs., 9, 347 (1931)

    Article  CAS  Google Scholar 

  82. R. S. Mulliken, Rev. Mod. Phys., 4, 1 (1932)

    Article  CAS  Google Scholar 

  83. Wigner, E. E. Witmer, Z. Physik, 51, 859 (1928)

    Article  CAS  Google Scholar 

  84. F. Hund, Z. Physik, 42, 93 (1927).

    Article  CAS  Google Scholar 

  85. G. Herzberg, Z. Physik, 57, 616 (1929).

    Article  Google Scholar 

  86. R. F. W. Bader, T. T. Nguyen-Dang, Y. Tal, J. Chem. Phys., 70, 4316 (1979).

    Article  CAS  Google Scholar 

  87. K. Collard, G. G. Hall, Int. J. Quantum Chem. 12, 623 (1977).

    Article  CAS  Google Scholar 

  88. W. Heitler, G. Rumer, Z. Phys., 68, 12 (1931).

    Article  CAS  Google Scholar 

  89. J. H. Van Vleck, J. Chem. Phys., 1, 219 (1933).

    Article  Google Scholar 

  90. R. S. Mulliken, J. Chem. Phys., 2, 782 (1934).

    Article  CAS  Google Scholar 

  91. H. H. Voge, J. Chem. Phys., 4, 581 (1936).

    Article  CAS  Google Scholar 

  92. C. A. Coulson, Valence (Oxford Press — Oxford) 1961.

    Google Scholar 

  93. E. Clementi, A. Routh, Int. J. Quantum Chem., 6, 525 (1972).

    Article  CAS  Google Scholar 

  94. E. Clementi (to be published).

    Google Scholar 

  95. E. Clementi, “Revision de la Computation Mechanico-Quantica de Atoms y Moleculas”, p. 246, Special IBM Technical Report, July 1974.

    Google Scholar 

  96. This basis set has been published by F. Van Duijneveldt, Department of Chemistry, University of Utrecht (see IBM Technical Report, R. J. 045 — December 10, 1971).

    Google Scholar 

  97. L. Gianolio, R. Pavani, E. Clementi, Gazz. Chim. Ital., 108, 181 (1978).

    CAS  Google Scholar 

  98. W. C. Ermler, C. W. Kern, J. Chem. Phys., 58, 3458 (1973). We refer to this work for an extended discussion on the Hartree-Fock limit for the total energy, for the experimental geometry and dissociation energy values, and for an estimate of the extra-molecular correlation energy.

    Article  CAS  Google Scholar 

  99. H. Popkie, E. Clementi, J. Chem. Phys., 57, 1077 (1972).

    Article  Google Scholar 

  100. E. Clementi, D. Raimondi, J. Chem. Phys., 38, 2686 (1963)

    Article  CAS  Google Scholar 

  101. E. Clementi, Tables of Atomic Functions:, IBM J. Res. Dev. Suppl., 9, 2 (1965)

    Article  CAS  Google Scholar 

  102. E. Clementi, C. Roetti, Atomic Data and Nuclear Data Tables Vol. 14, No. 3 and No. 4, Academic Press, New York (1974).

    Google Scholar 

  103. E. Clementi, Lecture Notes in Chemistry, Vol. II, Springer-Verlag, New York, Heidelberg, 1976.

    Google Scholar 

  104. E. Clementi, Bull. Soc. Chim. Belg., 85, 969 (1976).

    Article  CAS  Google Scholar 

  105. E. Clementi, J. Chem. Phys. 46, 4731 (1967).

    Article  CAS  Google Scholar 

  106. G. Giunchi, E. Clementi, M. E. Ruiz-Vizcaya, O. Novaro, Chem. Phys. Lett., 49, 8 (1977).

    Article  CAS  Google Scholar 

  107. O. Novaro, E. Blaisten-Barojas, E. Clementi, G. Giunchi, M. E. Ruiz-Vizcaya, J. Chem. Phys., 68, 2337 (1978).

    Article  CAS  Google Scholar 

  108. G. Corongiu and E. Clementi, Gazz. Chim. It. 108, 273 (1978).

    CAS  Google Scholar 

  109. E. Clementi, G. Corongiu, B. Jonsson and S. Romano, FEBS, 100, 313 (1979)

    Article  CAS  Google Scholar 

  110. E. Clementi, G. Corongiu, B. Jonsson and S. Romano, J. Chem. Phys., 72, 260 (1980).

    Article  CAS  Google Scholar 

  111. E. Clementi, G. Corongiu, B. Jonsson and S. Romano, Montedison Tech. Rep. DDC-802 (December 1978) and Gazz. Chim. It. (in press).

    Google Scholar 

  112. Y. Pocker, S. Sarkanen, Advances in Enzymology, 47, 149 (1978).

    CAS  Google Scholar 

  113. E. Clementi, R. Scordamaglia, and F. Cavallone, J. Am. Chem. Soc., 99, 5531 (1977)

    Article  CAS  Google Scholar 

  114. L. Carozzo, G. Corongiu, C. Petrongolo, E. Clementi, J. Chem. Phys., 68, 787 (1978).

    Article  Google Scholar 

  115. R. Scordamaglia, F. Cavallone and E. Clementi, J. Am. Chem. Soc., 99, 5545 (1977).

    Article  CAS  Google Scholar 

  116. G. Bolis and E. Clementi, J. Am. Chem. Soc, 99, 5550 (1977).

    Article  CAS  Google Scholar 

  117. M. Ragazzi, D. R. Ferro and E. Clementi, J. Chem. Phys., 70, 1040 (1979)

    Article  CAS  Google Scholar 

  118. G. Corongiu, E. Clementi, E. Pretsch and W. Simon, J. Chem. Phys., 70, 1266 (1979).

    Article  CAS  Google Scholar 

  119. G. Corongiu, E. Clementi, E. Pretsch and W. Simon, J. Chem. Phys., (in press) G. Ranghino, E. Clementi (to be published).

    Google Scholar 

  120. H. Popkie, H. Kistenmacher and E. Clementi, J. Chem. Phys., 58, 1689 (1973).

    Article  Google Scholar 

  121. H. Kistenmacher, H. Popkie and E. Clementi, J. Chem. Phys., 58, 5627 (1973).

    Article  CAS  Google Scholar 

  122. H. Kistenmacher, H. Popkie and E. Clementi, J. Chem. Phys., 59, 5842 (1973).

    Article  CAS  Google Scholar 

  123. H. Kistenmacher, H. Popkie and E. Clementi, J. Chem. Phys., 60, 4455 (1974).

    Article  CAS  Google Scholar 

  124. H. Popkie, H. Kistenmacher and E. Clementi, J. Chem. Phys., 59, 1325 (1973).

    Article  CAS  Google Scholar 

  125. b. G. C. Lie and E. Clementi, J. Chem. Phys., 62, 2195 (1975).

    Article  CAS  Google Scholar 

  126. G. C. Lie, M. Yoshimine and E. Clementi, J. Chem. Phys., 64, 2314 (1976)

    Article  CAS  Google Scholar 

  127. O. Matsuoka, M. Yoshimine, E. Clementi, J. Chem. Phys., 64, 1351 (1976).

    Article  CAS  Google Scholar 

  128. E. Clementi and G. Corongiu. Pair potentials for amino acids-amino acids (to be published).

    Google Scholar 

  129. E. Clementi, D. R. Davies, J. Comput. Phys., 1, 223 (1968).

    Article  Google Scholar 

  130. L. Gianolio, R. Pavani and E. Clementi, Gazz. Chim. It., 108, 181 (1978).

    CAS  Google Scholar 

  131. L. Gianolio and E. Clementi, Gazz. Chim. It. (in press).

    Google Scholar 

  132. S. F. Boys and F. Bernardi, Molecular Physics 19, 553 (1970).

    Article  CAS  Google Scholar 

  133. W. Kolos, Theor. Chim. Act., 51, 219 (1979).

    Article  CAS  Google Scholar 

  134. W. A. Latham, G. R. Pack, K. Morokuma: J. Am. Chem. Soc, 97, 6624 (1975).

    Article  Google Scholar 

  135. F. London: Z. Physik. Chemie (B) 11, 222 (1930),

    CAS  Google Scholar 

  136. F. London: Trans. Faraday Soc, 33, 8 (1937).

    Article  CAS  Google Scholar 

  137. P. Claverie: “Elaboration of Approximate Formulas for the Interactions between Large Molecules”: in “Intermolecular Interactions: from Diatomics to Biopolymer”, Ed., B. Pullman, J. Wiley, New York 1978.

    Google Scholar 

  138. Landolt-Bornstein, Zahlenwerte und Funktionen; J. Bartel, et al, Eds., Springer Verlag, Berlin 1951, Vol. I/3, p. 513.

    Google Scholar 

  139. C. G. Le Fevre, R. J. W. Le Fevre: Rev. Pure Appl. Chem. 5, 261 (1955).

    Google Scholar 

  140. G. D. Zeiss, W. J. Meath: Mol. Phys. 30, 161 (1975).

    Article  CAS  Google Scholar 

  141. A. Dalgarno: Adv. Chem. Phys. 12, 143 (1967).

    Article  CAS  Google Scholar 

  142. J. T. Egan, T. J. Swissler, R. Rein: Int. J. Quantum Chem., Quantum Biology Symp. 1, 71 (1974).

    CAS  Google Scholar 

  143. Reference 100, p. 511.

    Google Scholar 

  144. W. Kolos, G. Ranghino, O. Novaro, and E. Clementi, Int. J. Quantum Chem. 17, 429 (1980).

    Article  CAS  Google Scholar 

  145. W. Kolos, G. Corongiu, E. Clementi, Int. J. Quantum Chem. (in press).

    Google Scholar 

  146. A. D. Buckingham, Adv. Chem. Phys. 12, 107 (1967).

    Article  CAS  Google Scholar 

  147. W. B. Neilsen and R. G. Gordon, J. Chem. Phys. 58, 4149 (1973).

    Article  CAS  Google Scholar 

  148. R. M. Herman, J. Chem. Phys. 44, 1346 (1966).

    Article  CAS  Google Scholar 

  149. K. T. Tang, J. M. Norbeck and P. R. Certain, J. Chem. Phys. 64, 3063 (1976).

    Article  CAS  Google Scholar 

  150. N. J. Bridge and A. D. Buckingham, Proc. Roy. Soc. (London) A295, 334 (1966).

    Google Scholar 

  151. G. Duguette, T. M. Ellis, G. Scoles and R. O. Watts, J. Chem. Phys. 68, 2544 (1978).

    Article  Google Scholar 

  152. Quoted in Reference 113.

    Google Scholar 

  153. R. T. Pack, J. Chem. Phys. 64, 1659 (1976).

    Article  CAS  Google Scholar 

  154. E. A. Mason and L. Monchick, J. Chem. Phys. 35, 1676 (1961).

    Article  Google Scholar 

  155. S. L. Holmgren, M. Waldman and W. Klemperer, J. Chem. Phys. 69, 1661 (1978).

    Article  CAS  Google Scholar 

  156. S. E. Novick, P. Davies, S. J. Harris and W. Klemperer, J. Chem. Phys. 59, 2273 (1973).

    Article  CAS  Google Scholar 

  157. S. E. Novick, K. C. Janda, S. L. Holmgren, M. Waldman and W. Klemperer, J. Chem. Phys. 65, 1114 (1976).

    Article  CAS  Google Scholar 

  158. J. M. Farrar and Y. T. Lee, Chem. Phys. Lett. 26, 428 (1974).

    Article  CAS  Google Scholar 

  159. C. Tosi, R. Scordamaglia, E. Clementi, D. H. Wertz and H. A. Scheraga, to be published.

    Google Scholar 

  160. F. B. van Duijneveldt, IBM Technical Report RJ945, December 10, 1971.

    Google Scholar 

  161. W. Kolos, private communications.

    Google Scholar 

  162. E. Clementi and H. Popkie, J. Am.Chem. Soc. 94, 4957 (1972).

    Article  Google Scholar 

  163. W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).

    Article  CAS  Google Scholar 

  164. C. R. A. Catlow, A. H. Harker and M. R. Hayns, J. Chem. Soc, Faraday Trans. II 71, 275 (1975).

    Article  CAS  Google Scholar 

  165. W. Kolos, Theo. Chim. Acta (Berl.) (in press).

    Google Scholar 

  166. A. Dalgarno, Adv. Chem. Phys. 12, 143 (1967).

    Article  CAS  Google Scholar 

  167. P. Matthews and B. Smith, Mol. Phys. 32, 1719 (1976).

    Article  CAS  Google Scholar 

  168. A. Buckingham, Disc. Faraday Soc. 40, 232 (1965)

    Article  Google Scholar 

  169. H. N. W. Lekkerkerker, P. Coulon and R. Luyckx, J. Chem. Soc., Faraday Trans. 2, 73, 1328 (1977).

    Google Scholar 

  170. H. Kistenmacher, H. Popkie and E. Clementi, J. Chem. Phys. 61, 799 (1974).

    Article  CAS  Google Scholar 

  171. J. W. Kress, E. Clementi, J. J. Kazak and M. E. Schwartz, J. Chem. Phys. 63, 3907 (1975).

    Article  CAS  Google Scholar 

  172. D. Hankins, J. W. Moskowitz and F. H. Stillinger, J. Chem. Phys. 53, 4544 (1970).

    Article  CAS  Google Scholar 

  173. J. E. Del Bene and J. A. Pople, J. Chem. Phys. 58, 3605 (1973).

    Article  Google Scholar 

  174. J. E. Del Bene, J. Chem. Phys. 55, 4633 (1971).

    Article  Google Scholar 

  175. H. Kistenmacher, G. C. Lie, H. Popkie and E. Clementi, J. Chem. Phys. 61., 545 (1974).

    Google Scholar 

  176. E. Clementi, W. Kolos, G. C. Lie, and G. Ranghino, Int. J. Quantum Chem. 17, 377 (1980).

    Article  CAS  Google Scholar 

  177. W. Kolos, F. Nieves and O. Novaro, Chem. Phys. Lett. 41, 431 (1976)

    Article  CAS  Google Scholar 

  178. O. Novaro and W. Kolos, J. Chem. Phys. 67, 5066 (1977).

    Article  CAS  Google Scholar 

  179. O. Novaro and V. Beltran-Lopez, J. Chem. Phys. 56, 815 (1972)

    Article  CAS  Google Scholar 

  180. O. Novaro and F. Yanez, Chem. Phys. Lett. 30, 60 (1975)

    Article  CAS  Google Scholar 

  181. W. Kolos and A. Les, Int. J. Quantum Chem. 6, 1101 (1972).

    CAS  Google Scholar 

  182. E. Clementi in “Physics of Electronic and Atomic Collisons”, VII IOPEAC, 1971 (North Holland).

    Google Scholar 

  183. E. Clementi, H. Kistenmaker, W. Kolos and S. Romano, Theor. Chim. Acta (in press).

    Google Scholar 

  184. B. M. Axilrod and E. Teller, J. Chem. Phys. 11, 255 (1943).

    Article  Google Scholar 

  185. J. E. Egan, J. T. Swissler and R. Rein, Int. J. Quant. Chem. Quantum Biol. Symp. 1, 71 (1974).

    CAS  Google Scholar 

  186. J. A. Barker and R. O. Watts, Chem. Phys. Letters, 3, 144 (1969).

    Article  CAS  Google Scholar 

  187. O. Matsuoka, M. Yoshimine, E. Clementi, J. Chem. Phys., 64, 1351 (1976).

    Article  CAS  Google Scholar 

  188. M. Mezei, S. Swaminathan, D. L. Beveridge, J. Chem. Phys., 71, 3366 (1979).

    Article  CAS  Google Scholar 

  189. M. Mezei, S. Swaminathan, D. L. Beveridge, J. Am. Chem. Soc, 100, 3255 (1978).

    Article  CAS  Google Scholar 

  190. S. Romano and K. Singer, Mol. Phys., 37, 1765 (1979).

    Article  CAS  Google Scholar 

  191. P. A. Lebwohl and G. Lashar, Phys. Rev., A6, 426 (1972).

    Google Scholar 

  192. G. M. Torrie and G. P.. Valleau, Chem. Phys. Letters, 28, 578 (1974).

    Article  CAS  Google Scholar 

  193. J. P. Valleau and D. N. Card, J. Chem. Phys., 57, 5457 (1972).

    Article  CAS  Google Scholar 

  194. G. M. Torrie and J. P. Valleau, J. Chem. Phys. 66, 1402 (1977).

    Article  CAS  Google Scholar 

  195. B. Widom, J. Chem. Phys. 39, 2808 (1963).

    Article  CAS  Google Scholar 

  196. Z. Slanina, Int. J. Quantum Chem., 16, 79 (1979).

    Article  CAS  Google Scholar 

  197. G. Corongiu and E. Clementi, J. Chem. Phys. 69, 4885 (1978).

    Article  CAS  Google Scholar 

  198. R. Barsotti and E. Clementi, Theor. Chim. Acta, 42, 101 (1977).

    Google Scholar 

  199. E. Clementi and R. Barsotti, Chem. Phys. Letters, 59, 21 (1978).

    Article  CAS  Google Scholar 

  200. J. D. Bernai and R. H. Fowler, J. Chem. Phys. 1, 515 (1933).

    Article  Google Scholar 

  201. E. J. Verwey, Rec. Trav. Chim. 61, 127 (1942).

    Article  CAS  Google Scholar 

  202. W. E. Morf and W. Simon, Helv. Chim. Acta 54, 794 (1971).

    Article  CAS  Google Scholar 

  203. S. Romano and E. Clementi, Gazz. Chim. It., 108, 319 (1978).

    CAS  Google Scholar 

  204. W. S. Benedict, N. Gailar, F. K. Plyler, J. Chem. Phys., 24, 1139 (1956).

    Article  CAS  Google Scholar 

  205. S. Romano and E. Clementi, Int. J. Quant. Chem. (in press).

    Google Scholar 

  206. P. G. Jonsson, A. Kvick, Acta Crystallogr., Sect. B. 28, 1827 (1972).

    Article  CAS  Google Scholar 

  207. P. C. Fantucci and L. Gianolio, Istituto Richerche “G. Donegani”, Montedison SpA; Technical Report DDC — 803, December 1978.

    Google Scholar 

  208. G. Ranghino and E. Clementi, Gazz. Chim. It., 108, 170 (1978), see also

    Google Scholar 

  209. G. Ranghino, R. Scordamaglia and E. Clementi, Chem. Phys., Lett., 49, 218 (1977).

    Article  Google Scholar 

  210. J. Moult, A. Yonath, unpublished data.

    Google Scholar 

  211. A. T. Hagler, J. Moult, Nature, (London) New Biol., in press.

    Google Scholar 

  212. G. Bolis, Dissertation, University of Milano, Dept. of Physics (1977).

    Google Scholar 

  213. T. Imoto, L. N. Johnson, A. C. T. North, D. C. Philips, J. A. Rupley, in “The Enzymes”, Vol. 7, 3rd ed., P. Boyer ed., Academic Press, New York, 1972, pp. 665–862.

    Chapter  Google Scholar 

  214. J. Moult, A. Yonath, W. Traub, A. Smilansky, A. Podjarny, D. Rabinovich, A. Saya, J. Mol. Biol., 100, 179 (1976).

    Article  CAS  Google Scholar 

  215. J. A. McCammon, B. R. Gelin, M. Karplus and P. G. Wolynes, Nature (London) New Biol., 262, 324–326 (1976)

    Google Scholar 

  216. B. R. Gelin, M. Karplus, J. A. McCammon, 267, 585 (1977)

    Google Scholar 

  217. B. R. Gelin, M. Karplus, J. A. McCammon, 267, 585 (1977).

    Google Scholar 

  218. S. Romano and E. Clementi, Gazz. Chim. Ital. 108, 319 (1978)

    CAS  Google Scholar 

  219. S. Romano and E. Clementi, Int. J. Quantum Chem., 14, 839 (1978).

    Article  CAS  Google Scholar 

  220. This fact is experimentally well-known. The reported value of the activation energy is obtained from ab-initio computations by

    Google Scholar 

  221. E. Jonsson, G. Karlstrom, H. Wennerstrom, S. Forsen, B. Roos, and J. Almlof, J. Am. Chem. Soc, 99, 4628 (1977) and references therein given.

    Article  CAS  Google Scholar 

  222. E. Magid and B. O. Turbeck, Biochim. Biophys. Acta., 165, 512 (1968).

    Article  Google Scholar 

  223. S. Lindskog, L. E. Henderson, K. K. Kannan, A. Liljas, P. O. Nyman and B. Standberg in: The Enzymes, Vol. 5, Page 587, Academic Press, London (1971).

    Google Scholar 

  224. K. K. Kannan, B. Notstrand, K. Fridborg, S. Lovgren, A. Ohlsson and M. Petef, Proc. Natl. Acad. Sci. USA, 72, 51 (1975). It is pleasure to thank Dr. K. K. Kannan for providing the X-ray coordinates.

    Article  CAS  Google Scholar 

  225. B. Jonsson, G. Karlstrom and H. Wennerstrom, J. Am. Chem. Soc, 100, 1658 (1978).

    Article  CAS  Google Scholar 

  226. D. Demoulin, A. Pullman and B. Sarkar, J. Am. Chem. Soc. 99, 8498 (1977), see also

    Article  CAS  Google Scholar 

  227. D. Demoulin, and A. Pullman, Theor. Chim. Acta., 49, 161 (1978).

    Article  CAS  Google Scholar 

  228. E. Clementi, G. Corongiu, B. Jonsson and S. Romano, Montedison (Novara, Italy) Tech. Report DDC-802, December 1978 contains the coordinates of the 27 amino acids.

    Google Scholar 

  229. I. Bertini, G. Canti, C. Luchinat and Scozzafava, J. Am. Chem. Soc, 100, 4837 (1978).

    Article  Google Scholar 

  230. H. Ohtaki, T. Yamaguchi and M. Maeda, Bull. Chem. Soc. Jpn., 49, 701 (1976).

    Article  CAS  Google Scholar 

  231. J. O.M. Boakris and A. K. N. Reddy, Modern Electrochemistry, Vol. 1, Plenum Press, New York (1970).

    Google Scholar 

  232. X. Gmelin, “Handbuch det anorganischen Chemie” 8 Auflage, 32, 720 (1956).

    Google Scholar 

  233. E. Clementi, G. Corongiu and F. Leij, J. Chem. Phys. 70, 3726 (1979).

    Article  CAS  Google Scholar 

  234. E. Clementi and G. Corongiu, Gazz. Chim. It. 108, 687 (1978).

    Google Scholar 

  235. E. Clementi, J. M. Andre, M. Klint and D. Hahn, Acta Phys. Acad. Sci. Hung. 27, 493 (1969).

    Article  CAS  Google Scholar 

  236. E. Clementi, J. Mehl and W. Von Niessen, J. Chem. Phys. 54, 508 (1971).

    Article  CAS  Google Scholar 

  237. R. Rein, “Intermolecular Interactions” pp. 307–362, B. Pullman Ed., John Wiley & Sons, New York (1978).

    Google Scholar 

  238. E. Clementi and G. Corongiu, Biopolymers, 18, 2431 (1979).

    Article  CAS  Google Scholar 

  239. E. Clementi and G. Corongiu, Gazz. Chim. It., 109, 201 (1979).

    CAS  Google Scholar 

  240. R. Fieldman, Atlas Macromolecules, document 13.1.1.1.1 (1976), Nat. Inst. Health, Bethesda, Maryland, U.S.A.

    Google Scholar 

  241. E. Clementi and G. Corongiu, Int. J. Quant. Chem., 16, 897 (1979)

    Article  CAS  Google Scholar 

  242. E. Clementi and G. Corongiu, Chem. Phys. Lett. 60, 175 (1979).

    Article  CAS  Google Scholar 

  243. R. Fieldman, Atlas of Macromolecules, document 13.2.1.1.1 (1976), Natl. Inst. Health, Bethesda, Maryland, U.S.A.

    Google Scholar 

  244. E. Clementi and G. Corongiu, J. Chem. Phys. 72, 3979 (1980).

    Article  CAS  Google Scholar 

  245. M. Falk, K. A. Hartman and R. C. Lord, J. Am. Chem. Soc, 84, 3843 (1962)

    Article  CAS  Google Scholar 

  246. M. Falk, K. A. Hartman and R. C. Lord, J. Am. Chem. Soc, 85, 387 (1963)

    Article  CAS  Google Scholar 

  247. M. Falk, K. A. Hartman and R. C. Lord, J. Am. Chem. Soc, 85, 391 (1963).

    Article  CAS  Google Scholar 

  248. A. Rupprecht and B. Forslind, Biochim. Biophys. Acta., 204, 304 (1970).

    CAS  Google Scholar 

  249. J. E. Hearst and J. Vinograd, Proc. Natn. Acad. Sci., U.S.A., 47, 825 (1961)

    Article  CAS  Google Scholar 

  250. J. E. Hearst and J. Vinograd, Proc. Natn. Acad. Sci., U.S.A., 47, 999 (1961)

    Article  CAS  Google Scholar 

  251. J. E. Hearst and J. Vinograd, Proc. Natn. Acad. Sci., U.S.A.,. 47, 1005 (1961).

    Article  CAS  Google Scholar 

  252. B. Wolf and S. Hanlon, Biochemistry 14, 1661 (1975).

    Article  CAS  Google Scholar 

  253. M. J. B. Tunis and J. E. Hearst, Biopolymers 6, 1325 (1968)

    Article  CAS  Google Scholar 

  254. M. J. B. Tunis and J. E. Hearst, Biopolymers 6, 1345 (1968).

    Article  CAS  Google Scholar 

  255. I. D. Kuntz, T. S. Brassfield, G. D. Law and G. V. Purcell, Science, N.Y., 163, 1329 (1969).

    Article  CAS  Google Scholar 

  256. P. L. Privalov, O. B. Ptitsyn and T. M. Birshtein, Biopolymers, 8, 559 (1969).

    Article  CAS  Google Scholar 

  257. J. Texter, Prog. Biophys. Molec. Biol., 33, 83 (1978).

    Article  CAS  Google Scholar 

  258. G. Corongiu and E. Clementi (Na+ interaction potential with sugar, phosphates and bases; unpublished data).

    Google Scholar 

  259. E. Clementi and G. Corongiu (the data of sections 5.12 and 5.18 have been presented at the Am. Chem. Soc. Meeting, Houston, Texas, U.S.A., March 24, 1980 and at the International Symposium on Quantum Biology, Palm Beach, Florida (March 4, 1980).

    Google Scholar 

  260. S. Romano, G. Corongiu and E. Clementi (unpublished data).

    Google Scholar 

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Clementi, E. (1980). References. In: Computational Aspects for Large Chemical Systems. Lecture Notes in Chemistry, vol 19. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93144-4_6

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