Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals

Theoretical and Computational Chemistry

Volumn 3, Issue C, 1996, Pages 457-508

  Bénard, Marc ^a  

^a UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11644269392     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S1380-7323(96)80051-3     Document Type: Chapter

References (294)

1. Bauschlicher Jr. C.W., Walch S.P., and Langhoff S.R. "Quantum Chemistry: The Challenge of Transition metals and Coordination Chemistry". In: Veillard A. (Ed). NATO ASI Series C Vol. 176 (1986), Reidel, Dordrecht 15-35
2. Bénard M. "Quantum Chemistry-Basic Aspects, Actual Trends". In: Carbo R. (Ed) (1989), Elsevier 461-474
3. Ricca A., and Bauschlicher Jr. C.W. Theoret. Chim. Acta 92 (1995) 123
4. Edgecombe K.E., and Becke A.D. Chem. Phys. Lett. 244 (1995) 427
5. Roos B.O., and Andersson K. Chem. Phys. Lett. 245 (1995) 215
6. Bonnacorsi R., Scrocco E., and Tomasi J. J. Chem. Phys. 52 (1970) 5270
7. Scrocco E., and Tomasi J. Top. Curr. Chem. Fortschr. Chem. Forsch. 42 (1973) 95.7
8. Scrocco E., and Tomasi J. Adv. Quantum Chem. 11 (1978) 115
9. Tomasi J. "Chemical Applications of Atomic and Molecular Electrostatic Potentials". In: Politzer P., and Truhlar D.G. (Eds) (1981), Plenum, New-York 257-294
10. Weber J., Stussi D., Fluekiger P., Morgantini P.-Y., and Kiindig E.P. Comments Inorg. Chem. 14 (1992) 27
11. Murray J.S., Brinck T., Grice M.E., and Politzer P. J. Mol. Struct (Theochem) 256 (1992) 29
12. Murray J.S., Brinck T., and Politzer P. J. Mol. Struct. (Theochem) 255 (1992) 271
13. Sauer J. Chem. Rev. 89 (1989) 199
14. Jenkins H.D.B., and Pratt K.F. Adv. Inorg. Chem. Radiochem. 22 (1979) 1
15. Blazejowski J., and Lubkowski J. J. Therm. Anal. 38 (1992) 2195
16. Thakur K.P. Aust. J. Phys. 29 (1976) 39
17. Raghurama G., and Narayan R. J. Phys. Chem. Solids 44 (1983) 633
18. Waddington T.C. Adv. Inorg. Chem. Radiochem. 1 (1959) 157
19. de Jonge R.M. J. Inorg. Nucl. Chem. 38 (1976) 1821
20. Huggins M.L. J. Chem. Phys. 5 (1937) 143
21. Dokurno P., Lubkowski J., and Blazejowski J. J. Phys. Chem. 97 (1993) 2715
22. Madelung E. Physik. Z. 19 (1918) 524
23. Ewald P.P. Ann. Phys. 64 (1921) 253
24. Kornfeld H. Phys. 22 (1924) 27
25. Evjen H.M. Phys. Rev. 39 (1932) 625
26. Kung A.Y.S., Kunz A.B., and Vail J.M. Phys. Rev. B: Condens. Matter 26 (1982) 3352
27. Bertaut F. J. Phys. Radium 13 (1952) 499
28. Nijboer B.R.A., and de Wette F.W. Physica 23 (1957) 309.26
29. van der Hoff B.M.E., and Benson G.C. Can. J. Phys. 31 (1953) 1087
30. Fumi F.G., and Tosi M.P. Phys. Rev. 117 (1960) 1466
31. van Gool W., and Piken A.G. J. Mater. Sci. 4 (1969) 95
32. Boganov A.G., Cheremisin I.I., and Rudenko V.S. Fiz. Tverd. Tela 8. (1966) 1910
33. Nosker R.W., Mark P., and Levine J.D. Surf. Sci. 19 (1970) 291
34. Watson R.E., Perlman M.L., and Davenport J.W. Surf. Sci. 115 (1982) 117
35. Mestechkin M.M., and Gutyrya L.S. J. Phys.: Condens. Matter 5 (1993) 6683
36. Tosi M.P. Solid State Phys. vol 16 (1964), Academic, New-York 1
37. Woning J., and van Santen R.A. Chem. Phys. Lett. 101 (1983) 541
38. Watson R.E., Davenport J.W., Perlman M.L., and Sham T.K. Phys. Rev. B 24 (1981) 1791
39. Andreev A., and Neshev N. Kinet. Katal. 15 (1974) 1097
40. van Santen R.A. Recl. Trav. Chim. Pays-Bas 101 (1982) 157
41. Gutowski M., Rak J., Dokurno P., and Blazejowski J. Inorg. Chem. 33 (1994) 6187
42. Dokurno P., Lubkowski J., Czerminski J., and Blazejowski J. Aust. J. Chem. 44 (1991) 779
43. Dokurno P., Lubkowski J., and Blazejowski J. Pol. J. Chem. 66 (1992) 2047
44. Dokurno P., Lubkowski J., and Blazejowski J. J. Phys. Chem. 97 (1993) 2715
45. Rak J., Gutowski M., Dokurno P., Thanh H.V., and Blazejowski J. J. Chem. Phys. 100 (1994) 5810
46. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833, 1841
47. Stone A.J. Chem. Phys. Lett. 83 (1981) 233
48. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
49. see for instance. Becker P. "lectron and Magnetization Densities in Molecules and Crystals". In: Becker P. (Ed). NATO ASI Series B Vol. 48 (1980), Plenum, New-York 376-404
50. Stevens W.J., Basch H., and Krauss M. J. Chem. Phys. 81 (1984) 6026
51. Krauss M., Stevens W.J., Basch H., and Jasien P.G. Can. J. Chem. 70 (1992) 612
52. Stewart J.J.P. J. Comput.-Aided Mol. Design 4 (1990) 1
53. Momany F.A. J. Phys. Chem. 82 (1978) 592
54. Cox S.R., and Williams D.E. J. Comput. Chem. 2 (1981) 304
55. Smit P.H., Derissen J.L., and Van Duijneveldt F.B. Mol. Phys. 37 (1979) 521
56. Singh U.C., and Kollman P.A. J. Comput. Chem. 5 (1984) 129
57. Sauer J., Morgeneyer C., and Schröder K.-P. J. Phys. Chem. 88 (1984) 6375
58. Chirlian I.E., and Francl M.M. J. Comput. Chem. 8 (1987) 894
59. QCPE Bull. 8 (1987) 39.
60. Williams D.E. J. Comp. Chem. 9 (1988) 745
61. Breneman C.M., and Wiberg K.B. J. Comput. Chem. 11 (1990) 361
62. Besler B.H., Merz Jr. K.M., and Kollman P.A. J. Comput. Chem. 11 (1990) 431
63. Woods R.J., Khalil M., Pell W., Moffat S.H., and Smith Jr. V.H. J. Comput. Chem. 11 (1990) 297
64. Reynolds C.A., Essex J.W., and Richards W.G. J. Am. Chem. Soc. 114 (1992) 9075
65. Stouch T.R., and Williams D.E. J. Comp. Chem. 14 (1993) 858
66. Ryan M.D. ACS Symposium Series 569 (1994) 36
67. For a comparison between MEP distributions computed from potential derived charges and from an atom-centered multipole expansion of the density distribution, see. Ritchie J.P., and Copenhaver A.S. J. Comp. Chem. 16 (1995) 777. For a systematic investigation of the influence of the quantum mechanical approach and of the basis sets on the potential derived charges, see
68. Wampler J.E. J. Chem. Inf. Comp. Sci. 35 (1995) 617. For a systematic investigation of the influence of the quantum mechanical approach and of the basis sets on the potential derived charges, see
69. Francl M.M., Carey C., Chirlian L.E., and Gange D.M. J. Comput. Chem. 17 (1996) 367
70. Nancy. Bouhmaida N. Ph. D. Thesis (1993.)
71. Bouhmaida N., Ghermani N.E., and Lecomte C. Amer. Cryst. Ass. Meeting, Albuquerque, NM, PG 02 (1993) 105
72. Ghermani N.E., Bouhmaida N., and Lecomte C. Acta Cryst. A 49 (1993) 781
73. Lecomte C. Adv. Mol. Struct. Res. 1 (1995) 261
74. 37 (1962) 193. Ferguson J., Knox K., and Wood D.L. J. Chem. Phys. 35 (1961) 2236
75. Monnier A., Gerber A., and Bill H. J. Chem. Phys. 94 (1991) 5891
76. Minner E., Lovy D., and Bill H. J. Chem. Phys. 99 (1993) 6378
77. Valiente R., Aramburu J.A., Barriuso M.T., and Moreno M. Int. J. Quantum Chem. 52 (1994) 1051
78. Pierloot K., van Praet E., and Vanquickenbome L.G. J. Chem. Phys. 96 (1992) 4163
79. Sugano S., and Shulman R.G. Phys. Rev. 130 (1963) 517
80. Warson R.E., and Freeman A.J. Phys. Rev. A 134 (1964) 1526
81. Ellis D.E., Freeman A.J., and Ros P. Phys. Rev. 176 (1968) 688
82. Gladney H.M., and Veillard A. Phys. Rev. 180 (1969) 385
83. Brown R.D., and Burton P.G. Theor. Chim. Acta 18 (1970) 309
84. Wachters A.J.H., and Nieuwpoort W.C. Phys. Rev. B 5 (1972) 4291
85. Nakatsuji H., and Fukunishi Y. Int. J. Quantum Chem. 42 (1992) 1101
86. Pueyo L., and Richardson J.W. J. Chem. Phys. 67 (1977) 3583
87. Barandiaran Z., Pueyo L., and Beltran F.G. J. Chem. Phys. 78 (1983) 4612
88. Barandiaran Z., Seijo L., and Pueyo L. J. Solid State Chem. 55 (1984) 236
89. Huzinaga S., Seijo L., Barandiaran Z., and Klobukowski M. J. Chem. Phys. 86 (1987) 2132
90. Seijo L., Barandiaran Z., and Huzinaga S. J. Chem. Phys. 91 (1989) 2132
91. Barandiaran Z., Seijo L., and Huzinaga S. J. Chem. Phys. 93 (1990) 5843
92. Barandiaran Z., and Seijo L. "Computational Chemistry: Structure, Interactions and Reactivity". In: Fraga S. (Ed). Studies in Physical and Theoretical Chemistry Vol. 77B (1992), Elsevier, Amsterdam 435-461
93. Huzinaga S., and Cantu A.A. J. Chem. Phys. 55 (1971) 5543
94. Huzinaga S., McWilliams D., and Cantu A.A. Adv. Quantum Chem. 7 (1973) 187
95. Barandiaran Z., and Seijo L. J. Chem. Phys. 89 (1988) 5739
96. Seijo L., and Barandiaran Z. J. Chem. Phys. 94 (1991) 3762, 8158
97. Seijo L., Barandiaran Z., and Pettersson L.G.M. J. Chem. Phys. 98 (1993) 4041
98. Lopez-Moraza S., Pascual J.L., and Barandiaran Z. J. Chem. Phys. 103 (1995) 2117
99. Pascual J.L., Seijo L., and Barandiaran Z. J. Chem. Phys. 103 (1995) 4841
100. Nygren M.A., Pettersson L.G.M., Freitag A., Staemmler V., Gay D.H., and Rohl A.L. J. Phys. Chem. 100 (1996) 294.
101. 87, (1987) 2945. Winter N.W., Pitzer R.M., and Temple D.K. J. Chem. Phys. 86 (1987) 3549
102. J. Math. Chem. (1992)
103. see for instance. Lewandowski A.C., and Wilson T.M. Phys. Rev. B 50 (1994) 2780
104. Dow M.S., and Foiles S.M. Phys. Rev. B35 (1987) 2128
105. Felter T.E., Foiles S.M., Daw M.S., and Stulen R.H. Surf. Sci. 171 (1986) L379
106. Rick S.W., Lynch D.L., and Doll J.D. J. Chem. Phys. 99 (1993) 8183
107. Rick S.W., and Doll J.D. Surf. Sci. 302 (1994) L305
108. Dovesi R., Saunders V.R., and Roetti C. CRYSTAL 92 User documentation (1992), University of Torino, Torino
109. te Velde G., and Baerends E.J. Phys. Rev. B 44 (1991) 7888
110. Greatbanks S.P., Sherwood P., Hillier I.H., Hall R.J., Burton N.A., and Gould I.R. Chem. Phys. Lett. 234 (1995) 367
111. White J., and Hess A. J. Phys. Chem. 97 (1993) 8703
112. Teunissen E.H., Jansen A.P.J., van Santen R.A., Orlando R., and Dovesi R. J. Chem. Phys. 101 (1994) 5865
113. Teunissen E.H., Roetti C., Pisani C., deMan A.J.M., Jansen A.P.J., Orlando R., van Santen R.A., and Dovesi R. Model. Sire. Mater. Sci. Eng. 2 (1994) 921
114. Lyon. Paul J.-F. Ph. D. Thesis (1996)
115. J.-F. Paul and P. Sautet, submitted for publication.
116. Wiesenekker G., Kroes G.J., Baerends E.J., and Mowrey R.C. J. Chem. Phys. 102 (1995) 3873
117. te Velde G., and Baerends E.J. Chem. Phys. 177 (1993) 399
118. Philipsen P.H.T., te Velde G., and Baerends E.J. Chem. Phys. Lett. 226 (1994) 583
119. Pisani C., Orlando R., and Nada R. Cluster Models for Surface and Bulk Phenomena. In: Pacchioni G., Bagus P.S., and Parmigiani F. (Eds). NATO ASI Series B Vol. 283 (1992), Plenum, New-York 515
120. Pisani C., Corà F., Nada R., and Orlando R. EMBED 93 User documentation. Comp. Phys. Commun. 82 (1993-1994), University of Torino, Torino 139
121. Pisani C., Casassa S., and Corà F. Comp. Phys. Commun. 82 (1994) 157
122. Pisani C., and Corà F. Comp. Phys. Commun. 82 (1994) 168
123. Pisani C., and Corà F. Comp. Phys. Commun. 82 (1994) 179
124. Pisani C., and Corà F. Comp. Phys. Commun. 82 (1994) 187
125. Pisani C., and Birkenheuer U. Int. J. Quantum Chem. Symp. 29 (1995) 221
126. Philipp S., Leiberich R., Schmidt P.C., and Weiss A. Ber. Bunsenges. Phys. Chem. 96 (1992) 1639
127. Naray-Szabo G., and Ferenczy G.G. Chem. Rev. 95 (1995) 829
128. Worsham J.E., Wilkinson M.K., and Shull C.G. J. Phys. Chem. Solids 3 (1957) 303
129. Hauck J. Acta Cryst. A 34 (1978) 389
130. Rosi M., and Bauschlicher Jr. C.W. J. Chem. Phys. 90 (1989) 7264
131. Rosi M., and Bauschlicher Jr. C.W. J. Chem. Phys. 92 (1990) 1876
132. Langhoff S.R., Bauschlicher Jr. C.W., Partridge H., and Sodupe M. J. Phys. Chem. 95 (1991) 10677
133. Magnusson E. J. Comp. Chem. 16 (1995) 1027
134. Brinck T., Murray J.S., and Politzer P. Int. J. Quantum Chem. 48 (1993) 73
135. Johansen H. Chem. Phys. Lett. 84 (1981) 580
136. Pelikàn P., and Boca R. J. Mol. Catal. 23 (1984) 63
137. Krauss M., and Basch H. J. Am. Chem. Soc. 114 (1992) 3630
138. Nonella M., Hänggi G., and Dubler E. J. Mol. Struct. (Theochem) 279 (1993) 173
139. Steinkopf S., and Stetten E. Acta Chem. Scand 48 (1994) 388
140. Slabolovic J., and Rasmussen K. Inorg. Chem., Inorg. Chem. 34 (1995) 1221
141. Ghosh A., Fitzgerald J., Gassman P.G., and Almlöff J. Inorg. Chem. 33 (1994) 6057
142. Biagini-Cingi M., Bigoli F., Lanfranchi M., Leporati E., Pellinghelli M.A., and Foglia C. Inorg. Chim. Acta 235 (1995)
143. Kistenmacher T.J. "Chemical Applications of Atomic and Molecular Electrostatic Potentials". In: Politzer P., and Truhlar D.G. (Eds) (1981), Plenum Press, New-York
144. Bureau C., Defranceschi M., Delhalle J., ayon G., and Salahub D.R. J. Mol. Struct. (Theochem) 330 (1995) 279
145. Perreau J., Reynaud C., Boiziau C., Lécayon G., Makram C., and Le Gressus C. Surf. Sci. 162 (1985) 776
146. Hennico G., Delhalle J., Younang E., Defranceschi M., Lécayon G., and Boiziau C. Int. J. Quantum Chem. 25 (1991) 507
147. Raynaud M., Raynaud C., Ellinger Y., Hennico G., and Delhalle J. Chem. Phys. 142 (1991) 191
148. Weber J., Roch M., and Williams A.F. Chem. Phys. Lett. 123 (1986) 246
149. Johnson K.H. Adv. Quantum Chem. 7 (1973) 143
150. Gubelmann M.H., and Williams A.F. Struct. Bonding 55 (1983) 1
151. Rohmer M.-M., Ernenwein R., Ulmschneider M., Wiest R., and Bénard M. Int. J. Quant. Chem. 40 (1991) 723
152. Bader R.F.W., and Henneker W. J. Am. Chem. Soc. 87 (1965) 3063
153. Schaad O., Roch M., Chermette H., and Weber J. J. Chim. Phys. 84 (1987) 829
154. and references therein. Savary F., Weber J., and Calzaferri G. J. Phys. Chem. 97 (1993) 3722
155. Eisenstein O., Giessner-Prettre C., Maddaluno J., Stussi D., and Weber J. Arch. Biochem. Biophys. 296 (1992) 247
156. Romeo R., Grassi A., and Monsù Scolaro L. Inorg. Chem. 31 (1992) 4383
157. and references therein. Frey U., Helm L., Merbach A.E., and Romeo R. J. Am. Chem. Soc. 111 (1989) 8161
158. Weber J., Fluekiger P., Morgantini P.-Y., Schaad O., Goursot A., and Daul C. J. Comp-Aided Mol. Des. 2 (1988) 235
159. Furet E., Savary F., Weber J., and Kündig E.P. Helvet. Chim. Acta 77 (1994) 2117
160. In: Sen K.D. (Ed). Struct. Bond. (1993)
161. special issue: Proceedings of the Satellite Symposium on. Nalewajski R.F. Int. J. Quantum Chem. In: Nalewajski R.F. (Ed). "Thirty Years of Density Functional Theory: Concepts and Applications" (1995) 453
162. special issue: Proceedings of the Satellite Symposium on. Nalewajski R.F., and Michalak A. Int. J. Quantum Chem. (1995)
163. special issue: Proceedings of the Satellite Symposium on. Nalewajski R.F., and Michalak A. In: Nalewajski R.F. (Ed). "Thirty Years of Density Functional Theory: Concepts and Applications" (1995) 603
164. Pope M.T. "Heteropoly and Isopoly Oxometalates" (1983), Springer-Verlag, Berlin
165. Pope M.T. "Isopoly and Heteropolyanions". Comprehensive Coordination Chemistry 3 (1987) 1023
166. Pope M.T. Prog. Inorg. Chem. 39 (1991) 181
167. Pope M.T., and Miiller A. Angew. Chem., Int. Ed. Engl. 30 (1991) 34
168. "Polyoxometallates, From Platonic Solids to Anti-Retroviral Activity". In: Pope M.T., and Müller A. (Eds) (1994), Kluwer Academic Publishers (Dordrecht)
169. and references therein. Day V.W., Klemperer W.G., and Maltbie D.J. J. Am. Chem. Soc. 109 (1987) 2991
170. Besecker C.J., Day V.W., Klemperer W.G., and Thompson M.R. J. Am. Chem. Soc. 106 (1984) 4125
171. Klemperer W.G., and Shum W. J. Am. Chem. Soc. 99 (1977) 3544
172. Proust A., Thouvenot R., Roh S.-G., Yoo J.-K., and Gouzerh P. Inorg. Chem. 34 (1995) 4106
173. Rohmer M.-M., Ernenwein R., Ulmschneider M., Wiest R., and Bénard M. Int. J. Quantum Chem. 40 (1991) 723
174. Kempf J.-Y., Rohmer M.-M., Poblet J.-M., Bo C., and Bénard M. J. Am. Chem. Soc. 114 (1992) 1136
175. see for instance. Bénard M., Rohmer M.-M., Poblet J.-M., and Bo C. . Phys. Chem. (1995) 16913
176. Bader R.F.W. "Atoms in Molecules, A Quantum Theory". Int. Series Monogr. Chem. Vol. 22 (1994), Clarendon Press, Oxford
177. Bader R.F.W., and Essén H. . Chem. Phys. (1984) 1943
178. Bader R.F.W., MacDougall P.J., and Lau C.D.H. J. Am. Chem. Soc. 106 (1984) 1594
179. Gadre S.R., Bapat S.V., Taspa A., and Shirsat R.N. urrent Science (1992) 798
180. Knozinger H., and Ratnasamy P. atal. Rev.- Sci. Eng. (1978) 31
181. J. M. Maestre, J. P. Sarasa, C. Bo and J.-M. Poblet, submitted for publication.
182. (a) P. Gouzerh, Y. Jeannin, A. Proust, F. Robert and S.-G. Roh, in [119], p. 115;
183. and references therein. Gouzerh P., Jeannin Y., Proust A., Robert F., and Roh S.-G. Mol. Eng. 3 (1993) 79
184. Mohs T.R., Yap G.P.A., Rheingold A.L., and Maatta E.A. Inorg. Chem. 34 (1995) 9
185. Hsieh T.-C., Shaikh S.N., and Zubieta J. Inorg. Chem. 26 (1987) 4079
186. and references therein. Proust A., Thouvenot R., Robert F., and Gouzerh P. Inorg. Chem. 32 (1995) 5299
187. M.-M. Rohmer, M. Bénard and A. Proust, to be published.
188. referred to in. Dolbecq A., Batail P., Rohmer M.-M., and Bénard M. Paris XI-Orsay. In: Dolbecq A. (Ed). Ph. D. Thesis (1995)
189. Desiraju R. Angew. Chem., Int. Ed. Engl. 34 (1995) 2311
190. Müller A., Reuter H., and Dillinger S. Angew. Chem., Int. Ed. Engl. 34 (1995) 2328
191. Müller A., Penk M., Rohlfing R., Krickemeyer E., and Döring J. Angew. Chem., Int. Ed. Engl. 29 (1990) 926
192. Müller A., and Döring J. Z. Anorg. allg. Chem. 595 (1991) 251
193. Müller A. Nature 352 (1991) 115
194. Pope M.T. Nature 355 (1992) 27
195. and references therein. Müller A. J. Mol. Struct. 325 (1994) 13
196. Müller A., Hovemeier K., Krickemeyer E., and Bögge H. Angew. Chem., Int. Ed. Engl. 34 (1995) 779
197. Khan M.I., Müller A., Dillinger S., Bögge H., Chen Q., and Zubieta J. Angew. Chem., Int. Ed. Engl. 32 (1993) 1780
198. Chang Y.D., Salta J., and Zubieta J. Angew. Chem., Int. Ed. Engl. 33 (1994) 325
199. Yamase T., and Ohtaka K. J. Chem. Soc., Dalton Trans. (1994) 2599
200. Day V.W., Klemperer W.G., and Yaghi 0.M. J. Am. Chem. Soc. 111 (1989) 5959
201. Klemperer W.G., Marquart T.A., and Yaghi O.M. Angew. Chem., Int. Ed. Engl. 31 (1992) 49
202. Klemperer W.G., Marquart T.A., and Yaghi O.M. Mater. Chem. Phys. 29 (1991) 97
203. Rohmer M.-M., and Bénard M. J. Am. Chem. Soc. 116 (1994) 6959
204. M.-M. Rohmer and M. Bénard, to be published.
205. Born M. Z. Phys. 1 (1920) 45
206. Kirkwood J.G. J. Chem. Phys. 7 (1939) 911
207. Onsager L. J. Am. Chem. Soc. 58 (1936) 1486
208. Honig B., Sharp K., and Yang A.-S. J. Phys. Chem. 97 (1993) 1101
209. and references therein. Honig B., and Nicholls A. Science 268 (1995) 1144
210. States D.J., and Karplus M. J. Mol. Biol. 197 (1987) 122
211. Sklenar H., Eisenhaber F., Poncin M., and Lavery R. "Theoretical Biochemistry and Molecular Biophysics, Vol. 2; Proteins". In: Beveridge D.L., and Lavery R. (Eds) (1991), Adenine Press, Guilderland, NY 317
212. Warwicker J., and Watson H.C. J. Mol. Biol. 157 (1982) 671
213. Gilson M.K., Sharp K.A., and Honig B. J. Comp. Chem. 9 (1987) 327
214. Davis M.E., and McCammon J.A. J. Comp. Chem. 10 (1989) 386
215. Zauhar R.J., and Morgan R.S. J. Mol. Biol. 186 (1985) 815
216. Nichols A., and Honig B. J. Comp. Chem. 12 (1991) 435
217. Klapper I., Hagstrom R., Fine R., Sharp K., and Honig B. Proteins 1 (1986) 47
218. Holst M., Kozack R.E., Saied F., and Subramaniam J. J. Biomol. Struct. Dyn. 11 (1994) 1437
219. Lira C., Bashford D., and Karplus M. J. Phys. Chem. 95 (1991) 5610
220. Bashford D., and Gerwert K. J. Mol. Biol. 224 (1992) 473
221. Bashford D. Curr. Op. Struct. Biol. 1 (1991) 175
222. Juffer A.H., Botta E.F.F., Van Keulen B.A.M., Van der Ploeg A., and Berendsen H.J.C. J. Comput. Phys. 97 (1991) 144
223. You T.J., and Harvey S.C. J. Comp. Chem. 14 (1993) 484
224. Zienkiewicz O.C. "The Finite Element Method" (1977), McGraw-Hill, New-York
225. Reddy J.N. "An Introduction to the Finite Element Method" (1984), McGraw-Hill, New-York
226. Rashin A.A. J. Phys. Chem. 94 (1990) 1725
227. Tannor D.J., Marten B., Murphy R., Friesner R.A., Sitkoff D., Nicholls A., Ringnalda M., Goddard III W.A., and Honig B. J. Am. Chem. Soc. 116 (1994) 11875
228. Fisher M.E., Levin Y., and Li X.J. J. Chem. Phys. 101 (1994) 2273
229. Greely B., Russo T., Mainz D., Friesner R., Langlois J.M., Goddard III W.A., and Ringnalda M. J. Chem. Phys. 101 (1994) 4028
230. Murphy R., Friesner R., Goddard III W.A., and Ringnalda M. J. Chem. Phys. 101 (1994) 2986
231. (c) R. Murphy, M. Beachy, M. Ringnalda and R. Friesner, J. Chem. Phys., in press.
232. Shen J., and Wendoloski J. J. Comp. Chem. 17 (1996) 350
233. Marrone T.J., Gilson M.K., and McCammon J.A. J. Phys. Chem. 100 (1996) 1439
234. and references therein. Tawa G.J., Martin R.L., Pratt L.R., and Russo T.V. J. Phys. Chem. 100 (1996) 1515
235. Still W.C., Tempczyk A., Hawley R.C., and Hendrickson T. J. Am. Chem. Soc. 112 (1990) 6127
236. Schaefer M., and Froemmel C. J. Mol. Biol. 216 (1990) 1045
237. Abagyan R., and Totrov M. J. Mol. Biol. 235 (1994) 983
238. Gilson M.K., and Honig B. J. Comput.-Aided Mol. Des. 5 (1991) 5
239. Schaefer M., and Karplus M. J. Phys. Chem. 100 (1996) 1578
240. Lee B., and Richards F.M. J. Mol. Biol. 55 (1971) 379
241. Sharp K., Jean-Charles J., and Honig B. J. Phys. Chem. 96 (1992) 3822
242. Sitkoff D., Sharp K.A., and Honig B. J. Phys. Chem. 98 (1994) 1978
243. Allison S.A., Bacquet R., and McCammon J.A. Biopolymers 27 (1988) 251
244. Sharp K., Fine R., and Honig B. Science 236 (1987) 1460
245. Sines J., Allison S., and McCammon J. Biochemistry 29 (1990) 9403
246. Getzoff E.D., Tainer J.A., Weiner P.K., Kollmann P.A., Richardson J.S., and Richardson D.C. Nature 306 (1983) 287
247. Sergi A., Ferrario M., Polticelli F., Oneill P., and Desideri A. J. Phys. Chem. 98 (1994) 10554
248. Falconi M., Rotilio G., and Desideri A. Proteins: Struct., Funct., Genet. 10 (1991) 149
249. Polticelli F., Falconi M., Oneill P., Petruzelli R., Galtieri A., Lania A., Calabrese L., Rotilio G., and Desideri A. Arch. Biochem. Biophys. 312 (1994) 22
250. Desideri A., Polticelli F., and Falconi M. J. Mol Struct (Theochem) 256 (1992) 153
251. Davis M.E., Madura J.D., Luty B.A., and McCammon J.A. Comput. Phys. Commun. 62 (1991) 187
252. Desideri A., Falconi M., Parisi V., Morante S., and Rotilio G. Free Radical Biol. Med. 5 (1988) 313
253. Durell S.R., Labanowski J.K., and Gross E.L. Arch. Biochem. Biophys. 277 (1990) 241
254. Feinberg H., Greenblatt H.M., Behar V., Gilon C., Cohen S., Bino A., and Shoham G. Acta Cryst D-Biol. Cryst. 51 (1995) 428
255. Smith E.T., Tomich J.M., Iwamoto T., Richards J.H., Mao Y., and Feinberg B.A. Biochemistry 30 (1991) 11669
256. Langen R., Jensen G.M., Jacob U., Stephens P.J., and Warshel A. J. Biol. Chem. 267 (1992) 25625
257. Noodleman L., Norman Jr. J.G., Osborne J.H., Aizman A., and Case D.A. J. Am. Chem. Soc. 107 (1985) 3418
258. Correll C.C., Ludwig M.L., Bruns C.M., and Karplus P.A. Protein Sci. 2 (1993) 2112
259. Mouesca J.-M., Chen J.L., Noodleman L., Bashford D., and Case D.A. J. Am. Chem. Soc. 116 (1994) 11898
260. Blessing R.H. Cryst. Rev. 1 (1986) 3
261. Seiler P. In: Domenicano A., and Hargittai I. (Eds). "Accurate Molecular Structures: Their Determination and Importance" (1992), Oxford University Press, Oxford 170
262. Larsen F.K. In: Jeffrey G.A., and Piniella J.F. (Eds). "The Application of Charge Density Research to Chemistry and Drug Design". NATO ASI Series B Vol. 250 (1992), Plenum, New York 187
263. Blessing R.H., and Lecomte C. In: Jeffrey G.A., and Piniella J.F. (Eds). "The Application of Charge Density Research to Chemistry and Drug Design". NATO ASI Series B Vol. 250 (1992), Plenum, New York 155
264. Hansen N.K., and Coppens P. Acta Cryst. A34 (1978) 909
265. Bader R.F.W., and Laidig K.E. In: Jeffrey G.A., and Piniella J.F. (Eds). "The Application of Charge Density Research to Chemistry and Drug Design". NATO ASI Series B Vol. 250 (1992), Plenum, New York 23
266. Stewart R.F. In: Jeffrey G.A., and Piniella J.F. (Eds). "The Application of Charge Density Research to Chemistry and Drug Design". NATO ASI Series B Vol. 250 (1992), Plenum, New York 63
267. Stewart R.F. Chem. Phys. Lett. 65 (1979) 335
268. Stewart R.F. God. Jugosl. Cent. Kristallogr. 17 (1982) 1
269. He X.M. Ph.D. Thesis (1984), University of Pittsburgh
270. Stewart R.F., and Craven B.M. Biophys. J. 65 (1993) 998
271. Bentley J. In: Politzer P., and Truhlar D.G. (Eds). "Chemical Applications of Atomic and Molecular Electrostatic Potentials" (1981), Plenum Press, New-York
272. Fink M., and Bonham R.A. In: Politzer P., and Truhlar D.G. (Eds). "Chemical Applications of Atomic and Molecular Electrostatic Potentials" (1981), Plenum Press, New-York 185
273. Ghermani N.E., Bouhmaida N., and Lecomte C. ELECTROS, Computer program to calculate electrostatic properties from high resolution X-ray diffraction. Internal Report URA CNRS 809 (1992), Henri Poincaré University, Nancy, France
274. Ghermani N.E., Lecomte C., and Bouhmaida N. Z. Naturforsch. A48 (1993) 91
275. Weber H.P., and Craven B.F. Acta Cryst. B43 (1987) 202
276. Weber H.P., and Craven B.F. Acta Cryst. B46 (1990) 532
277. Kloosten W.T., Swaminathan S., Naumi R., and Craven B.M. Acta Cryst. B48 (1992) 217
278. Spackman M.A., Weber H.P., and Craven B.M. J. Am. Chem. Soc. 110 (1988) 775
279. Destro R., Bianchi R., and Morosi G. J. Phys. Chem. 93 (1989) 4447
280. E. Espinosa, C. Lecomte, N.E. Ghermani, J. Devémy, M.-M. Rohmer, M. Bénard and E. Molins, J. Am. Chem. Soc., inpress.
281. Su Z., and Coppens P. Acta Cryst. A48 (1992) 188
282. Z. Su, MOLPROP, Experimental Molecular Electrostatic Properties, State Univ. of New-York at Buffalo, New-York, USA
283. Hansen N.K. Z. Naturforsch., Sect. A A48 (1993) 81
284. Gao Y., Frost-Jensen A., Pressprich M.R., Coppens P., Marquez A., and Dupuis M. J. Am. Chem. Soc. 114 (1992) 9214
285. Frost-Jensen A., Su Z., Hansen N.K., and Larsen F.K. Inorg. Chem. 34 (1995) 4244
286. Breitenstein M., Dannöhl H., Meyer H., Schweig A., Seeger R., Seeger U., and Zittlau W. Int. Rev. Phys. Chem. 3 (1983) 335
287. In: Coppens P., and Hall M.B. (Eds). "Electron Distributions and the Chemical Bond" (1982), Plenum Press, New-York, London
288. Toriumi K., and Saito Y. Adv. Inorg. Chem. Rodiochem. 27 (1983) 27
289. Gasteiger J., Li X., Rudolph C., Sadowski J., and Zupan J. J. Am. Chem. Soc. 116 (1994) 4608
290. Kohonen T. Biol. Cybern. 43 (1982) 59.
291. Kohonen T. "Self-Organization and Associative Memory" (1989), Springer, Berlin
292. Kohonen T. Proc. IEEE 78 (1990) 1460
293. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
294. Silvi B., and Savin A. Nature (1994) 683