Continuum Solvation Models: Classical and Quantum Mechanical Implementations
10.1002/9780470125830.ch1
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Reviews in Computational Chemistry (311)
Bibliography

Cramer, C. J., & Truhlar, D. G. (1995). Continuum Solvation Models: Classical and Quantum Mechanical Implementations. Reviews in Computational Chemistry, 1–72. Portico.

Authors 2
  1. Christopher J. Cramer (first)
  2. Donald G. Truhlar (additional)
References 376 Referenced 139
  1. {'key': 'e_1_2_1_2_2', 'volume-title': 'Solvents and Solvent Effects in Organic Chemistry', 'author': 'Reichardt C.', 'year': '1990'} / Solvents and Solvent Effects in Organic Chemistry by Reichardt C. (1990)
  2. 10.1021/ja00455a002
  3. 10.1071/CH9781897
  4. 10.1021/ja00296a024
  5. 10.1016/0009-2614(89)87227-6
  6. 10.1002/9780470125816.ch3
  7. {'key': 'e_1_2_1_8_2', 'volume-title': 'Theoretical Aspects of Physical Organic Chemistry. the SN2 Reaction', 'author': 'Shaik S. S.', 'year': '1992'} / Theoretical Aspects of Physical Organic Chemistry. the SN2 Reaction by Shaik S. S. (1992)
  8. {'key': 'e_1_2_1_9_2', 'first-page': '75', 'volume-title': 'An Introduction to Statistical Thermodynamics', 'author': 'Hill T. L.', 'year': '1960'} / An Introduction to Statistical Thermodynamics by Hill T. L. (1960)
  9. {'key': 'e_1_2_1_10_2', 'first-page': '83', 'volume-title': 'Statistical Mechanics', 'author': 'McQuarrie D. A.', 'year': '1976'} / Statistical Mechanics by McQuarrie D. A. (1976)
  10. {'key': 'e_1_2_1_11_2', 'first-page': '86', 'volume-title': 'A Course in Statistical Mechanics', 'author': 'Friedman H. L.', 'year': '1985'} / A Course in Statistical Mechanics by Friedman H. L. (1985)
  11. {'key': 'e_1_2_1_12_2', 'first-page': '171', 'volume-title': 'Theory of Chemical Reaction Dynamics', 'author': 'Hynes J. T.', 'year': '1985'} / Theory of Chemical Reaction Dynamics by Hynes J. T. (1985)
  12. 10.1038/333784a0
  13. 10.1021/bi00483a001
  14. 10.1002/prot.340110407
  15. 10.1007/BF01374572
  16. 10.1146/annurev.bb.10.060181.002331
  17. {'key': 'e_1_2_1_18_2', 'first-page': '65', 'volume-title': 'Enzyme Structure and Mechanism', 'author': 'Fersht A.', 'year': '1985'} / Enzyme Structure and Mechanism by Fersht A. (1985)
  18. 10.1021/ar00007a004
  19. 10.1073/pnas.86.15.5820
  20. {'key': 'e_1_2_1_21_2', 'first-page': '3', 'volume-title': 'QSAR: Rational Approaches to the Design of Bioactive Compounds', 'author': 'Hansch C.', 'year': '1991'} / QSAR: Rational Approaches to the Design of Bioactive Compounds by Hansch C. (1991)
  21. 10.1007/BF00125318
  22. 10.1007/BF00129748
  23. 10.1016/0922-4106(91)90020-I
  24. 10.1002/jcc.540140514
  25. 10.1021/ar00035a006
  26. 10.1021/ja00022a017
  27. 10.1126/science.256.5054.213
  28. 10.1007/BF01881023
  29. 10.1063/1.1749489
  30. 10.1021/ja01299a050
  31. {'key': 'e_1_2_1_32_2', 'first-page': '94', 'volume-title': 'Theory of Electric Polarization', 'author': 'Böttcher C. J. F.', 'year': '1973'} / Theory of Electric Polarization by Böttcher C. J. F. (1973)
  32. {'key': 'e_1_2_1_33_2', 'first-page': '64', 'volume-title': 'Conformational Properties of Macromolecules', 'author': 'Hopfinger A. J.', 'year': '1973'} / Conformational Properties of Macromolecules by Hopfinger A. J. (1973)
  33. 10.1021/ed066p581
  34. {'key': 'e_1_2_1_35_2', 'first-page': '231', 'volume': '85', 'author': 'Fleming G. R.', 'year': '1988', 'journal-title': 'Faraday Discuss. Chem. Soc.'} / Faraday Discuss. Chem. Soc. by Fleming G. R. (1988)
  35. {'key': 'e_1_2_1_36_2', 'volume-title': 'Computer Simulations of Liquids', 'author': 'Allen M. P.', 'year': '1987'} / Computer Simulations of Liquids by Allen M. P. (1987)
  36. 10.1017/CBO9781139167864
  37. 10.1146/annurev.bb.18.060189.002243
  38. 10.1021/ar00161a004
  39. {'key': 'e_1_2_1_40_2', 'first-page': '1', 'volume': '71', 'author': 'Brooks C. L.', 'year': '1989', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. by Brooks C. L. (1989)
  40. 10.1021/ar00176a002
  41. {'key': 'e_1_2_1_42_2', 'volume-title': 'Computer Modeling of Chemical Reactions in Enzymes and Solutions', 'author': 'Warshel A.', 'year': '1991'} / Computer Modeling of Chemical Reactions in Enzymes and Solutions by Warshel A. (1991)
  42. {'key': 'e_1_2_1_43_2', 'volume-title': 'Molecular Dynamics Simulation', 'author': 'Haile J. M.', 'year': '1992'} / Molecular Dynamics Simulation by Haile J. M. (1992)
  43. 10.1016/0022-2836(76)90311-9
  44. 10.1021/j100475a014
  45. 10.1002/jcc.540110605
  46. 10.1051/jcp/1990870875
  47. 10.1016/0166-1280(91)80005-S
  48. 10.1002/jcc.540130212
  49. 10.1021/j100181a009
  50. 10.1063/1.464126
  51. 10.1021/j100141a026
  52. 10.1021/cr00023a010
  53. 10.1063/1.456845
  54. 10.1021/ja00007a021
  55. 10.1002/jcc.540130910
  56. 10.1002/jcc.540140304
  57. 10.1002/jcc.540140306
  58. 10.1063/1.462997
  59. 10.1002/jcc.540140205
  60. 10.1016/0009-2614(92)80115-R
  61. 10.1002/jcc.540140310
  62. 10.1002/prot.340050409
  63. 10.1063/1.460608
  64. 10.1080/08927029108022136
  65. 10.1002/jcc.540120218
  66. 10.1021/j100197a004
  67. 10.1016/0301-0104(76)87050-4
  68. 10.1016/0009-2614(74)80400-8
  69. 10.1021/ja00439a015
  70. 10.1080/00268977500101461
  71. 10.1007/978-94-010-9716-1_2
  72. 10.1016/0301-0104(81)85090-2
  73. {'key': 'e_1_2_1_74_2', 'first-page': '330', 'volume-title': 'Modelling of Structure and Properties of Molecules', 'author': 'Tomasi J.', 'year': '1987'} / Modelling of Structure and Properties of Molecules by Tomasi J. (1987)
  74. 10.1007/978-94-011-3584-9_5
  75. 10.1007/978-1-4757-6550-2
  76. {'key': 'e_1_2_1_76_3', 'first-page': '5', 'volume-title': 'Statistical Thermodynamics for Chemists and Biochemists', 'year': '1992'} / Statistical Thermodynamics for Chemists and Biochemists (1992)
  77. 10.1021/bi00104a017
  78. 10.1063/1.1750930
  79. 10.1021/j150415a018
  80. 10.1111/j.1749-6632.1942.tb47940.x
  81. 10.1063/1.1750971
  82. 10.1063/1.1723621
  83. 10.1063/1.1723978
  84. 10.1063/1.1746484
  85. 10.1021/j150457a021
  86. 10.1039/df9531500073
  87. 10.1021/ja01087a002
  88. 10.1039/df9704900007
  89. {'key': 'e_1_2_1_89_2', 'first-page': '855', 'volume': '81', 'author': 'Flory P. J.', 'year': '1977', 'journal-title': 'Ber. Bunsenges. Phys. Chem.'} / Ber. Bunsenges. Phys. Chem. by Flory P. J. (1977)
  90. 10.1021/ja01087a003
  91. 10.1021/ja00965a001
  92. 10.1002/bip.360320611
  93. 10.1021/j100143a050
  94. 10.1021/j100066a038
  95. 10.1039/P29940000405
  96. 10.1021/j100365a054
  97. 10.1021/j100374a071
  98. 10.1063/1.1732473
  99. 10.1107/S0021889883010985
  100. 10.1126/science.6879170
  101. 10.1021/ja00291a006
  102. 10.1016/0022-2836(84)90231-6
  103. 10.1039/p29850001161
  104. 10.1002/jcc.540070207
  105. 10.1063/1.454682
  106. 10.1002/jcc.540100505
  107. 10.1016/0263-7855(89)80010-4
  108. 10.1002/jcc.540130102
  109. 10.1002/jcc.540140503
  110. 10.1016/0022-2836(71)90324-X
  111. 10.1016/0022-2836(73)90011-9
  112. 10.1016/0898-5529(88)90015-2
  113. 10.1007/BF00125014
  114. 10.1002/jcc.540080605
  115. {'key': 'e_1_2_1_114_2', 'first-page': '587', 'volume-title': 'Quantum Chemistry‐Basic Aspects, Actual Trends', 'author': 'Pascual‐Ahuir J. L.', 'year': '1989'} / Quantum Chemistry‐Basic Aspects, Actual Trends by Pascual‐Ahuir J. L. (1989)
  116. 10.1002/jcc.540110907
  117. 10.1002/jcc.540120905
  118. 10.1002/jcc.540140309
  119. 10.1021/j100663a023
  120. 10.1021/j100588a008
  121. 10.1021/j100549a012
  122. 10.1126/science.4023714
  123. 10.1038/319199a0
  124. 10.1073/pnas.84.10.3086
  125. 10.1146/annurev.bb.06.060177.001055
  126. 10.1021/j100785a001
  127. 10.1093/protein/5.8.715
  128. 10.1073/pnas.71.8.2925
  129. 10.1002/prot.340100305
  130. 10.1002/prot.340140112
  131. 10.1021/j100589a006
  132. {'key': 'e_1_2_1_131_2', 'first-page': '307', 'volume-title': 'Fundamental Formulas of Physics', 'author': 'Frank N. H.', 'year': '1960'} / Fundamental Formulas of Physics by Frank N. H. (1960)
  133. {'key': 'e_1_2_1_132_2', 'first-page': '31', 'volume-title': 'Introduction to Electromagnetic Fields and Waves', 'author': 'Corson D. R.', 'year': '1992'} / Introduction to Electromagnetic Fields and Waves by Corson D. R. (1992)
  134. {'key': 'e_1_2_1_133_2', 'first-page': '78', 'volume-title': 'Electromagnetic Fields', 'author': 'Wangsness R. K.', 'year': '1979'} / Electromagnetic Fields by Wangsness R. K. (1979)
  135. 10.1063/1.1750387
  136. 10.1021/j100272a006
  137. 10.1021/j100307a038
  138. 10.1002/qua.560340716
  139. 10.1021/j100347a081
  140. {'key': 'e_1_2_1_139_2', 'first-page': '1611', 'volume': '90', 'author': 'van Duijnen P. T.', 'year': '1994', 'journal-title': 'J. Chem. Soc., Faraday Trans.'} / J. Chem. Soc., Faraday Trans. by van Duijnen P. T. (1994)
  141. 10.1080/00268977500101341
  142. 10.1021/j100457a034
  143. 10.1007/978-94-015-6918-7_10
  144. 10.1007/BF02427575
  145. 10.1063/1.455080
  146. 10.1007/978-94-009-2313-3_8
  147. 10.1021/j100374a057
  148. 10.1093/protein/5.3.215
  149. 10.1016/0022-2836(82)90505-8
  150. 10.1016/0022-2836(84)90334-6
  151. 10.1080/00268978400102061
  152. 10.1016/0022-2836(85)90248-7
  153. 10.1016/0022-2836(85)90136-6
  154. 10.1016/0079-6107(86)90009-X
  155. 10.1143/JPSJ.57.3702
  156. 10.1016/0022-2836(88)90016-2
  157. 10.1002/jcc.540090407
  158. 10.1002/prot.340050109
  159. 10.1021/j100194a060
  160. 10.1021/j100188a047
  161. 10.1016/0022-2836(85)90399-7
  162. 10.1002/jcc.540090209
  163. 10.1002/qua.560340711
  164. 10.1021/j100368a005
  165. 10.1016/0021-9991(91)90043-K
  166. 10.1002/jcc.540110911
  167. 10.1021/ja00004a079
  168. {'key': 'e_1_2_1_167_2', 'first-page': '385', 'volume-title': 'Statistical Thermodynamics', 'author': 'Fowler R.', 'year': '1956'} / Statistical Thermodynamics by Fowler R. (1956)
  169. 10.1021/cr60044a006
  170. {'key': 'e_1_2_1_169_2', 'first-page': '391', 'volume-title': 'Physical Chemistry', 'author': 'Adam N. K.', 'year': '1956'} / Physical Chemistry by Adam N. K. (1956)
  171. {'key': 'e_1_2_1_170_2', 'first-page': '374', 'volume-title': 'Chemical Thermodynamics', 'author': 'Wall F. T.', 'year': '1958'} / Chemical Thermodynamics by Wall F. T. (1958)
  172. {'key': 'e_1_2_1_171_2', 'first-page': '640', 'volume-title': 'Statistical Mechanics and Dynamics', 'author': 'Eyring H.', 'year': '1982'} / Statistical Mechanics and Dynamics by Eyring H. (1982)
  173. 10.1002/prot.340010109
  174. 10.1016/S0022-5193(86)80093-5
  175. 10.1002/prot.340030104
  176. 10.1002/prot.340040104
  177. 10.1002/bip.360280506
  178. 10.1002/jcc.540100313
  179. 10.1021/cr00101a005
  180. 10.1146/annurev.bb.19.060190.001505
  181. 10.1002/jcc.540120405
  182. 10.1002/jcc.540130610
  183. 10.1002/jcc.540130911
  184. 10.1002/jcc.540140114
  185. 10.1021/j100108a002
  186. 10.1021/j100116a025
  187. 10.1016/0301-4622(77)80002-1
  188. 10.1073/pnas.82.19.6537
  189. 10.1016/0301-0104(89)80002-3
  190. 10.1177/109434209000400309
  191. 10.1002/jcc.540120407
  192. 10.1007/BF00173467
  193. 10.1002/9780470125793.ch3
  194. 10.1073/pnas.81.15.4785
  195. 10.1021/ja00172a038
  196. 10.1002/recl.19560750502
  197. {'key': 'e_1_2_1_196_2', 'first-page': '393', 'volume': '17', 'author': 'Paradejordi F.', 'year': '1963', 'journal-title': 'Cahiers Phys.'} / Cahiers Phys. by Paradejordi F. (1963)
  198. {'key': 'e_1_2_1_197_2', 'first-page': '103', 'volume': '261', 'author': 'Jano I.', 'year': '1965', 'journal-title': 'C. R. Acad. Sci. (Paris)'} / C. R. Acad. Sci. (Paris) by Jano I. (1965)
  199. 10.1016/0009-2614(67)85048-6
  200. 10.1016/0301-0104(77)85222-1
  201. 10.1007/BF00576953
  202. 10.1021/j150653a047
  203. 10.1021/ja00187a002
  204. 10.1002/jcc.540130907
  205. 10.1007/BF00126219
  206. 10.1007/BF00528281
  207. 10.1021/ja01075a008
  208. 10.1021/ja00214a001
  209. 10.1002/jcc.540110405
  210. 10.1016/S0040-4039(00)79789-9
  211. 10.1080/00268976200100281
  212. 10.1063/1.1742723
  213. 10.1021/j100183a047
  214. 10.1016/0301-0104(94)87006-3
  215. 10.1016/0166-1280(85)85133-2
  216. 10.1002/qua.560300745
  217. 10.1063/1.454965
  218. 10.1021/jo00287a012
  219. 10.1039/p29900000195
  220. 10.1021/ja00005a017
  221. 10.1039/p29910000635
  222. 10.1021/ja00013a010
  223. 10.1063/1.461230
  224. 10.1021/j100196a019
  225. 10.1039/FT9928800189
  226. 10.1002/jcc.540140312
  227. {'key': 'e_1_2_1_226_2', 'first-page': '324', 'volume-title': 'Ab Initio Molecular Orbital Theory', 'author': 'Hehre W. J.', 'year': '1986'} / Ab Initio Molecular Orbital Theory by Hehre W. J. (1986)
  228. {'key': 'e_1_2_1_227_2', 'volume-title': 'Modern Quantum Chemistry', 'author': 'Szabo A.', 'year': '1982'} / Modern Quantum Chemistry by Szabo A. (1982)
  229. 10.1021/ja00031a017
  230. {'key': 'e_1_2_1_229_2', 'volume-title': 'Gaussian 92, Revision B', 'author': 'Frisch M. J.', 'year': '1992'} / Gaussian 92, Revision B by Frisch M. J. (1992)
  231. {'key': 'e_1_2_1_230_2', 'volume-title': 'GAMESS‐UK', 'author': 'Guest M. F.', 'year': '1986'} / GAMESS‐UK by Guest M. F. (1986)
  232. 10.1039/p29910000531
  233. 10.1021/ja00028a019
  234. 10.1039/p29920002151
  235. 10.1021/ja00059a048
  236. 10.1051/jcp/1982790001
  237. 10.1002/jcc.540130602
  238. 10.1016/0009-2614(93)85344-N
  239. 10.1063/1.444783
  240. D.RinaldiandR. R.Pappalardo to be submitted to QCPE Bloomington IN.
  241. M. J.Frisch inAbstracts of Papers 205th National Meeting of the American Chemical Society Denver CO American Chemical Society Washington DC 1993. Paper COMP 3: A Reaction Field Model Which Includes an Ab Initio Definition of the Reaction Cavity and a Comparison of All Current Reaction Field Models.
  242. 10.1021/ja00062a043
  243. X.Assfeld J. A.Sordo J.González M. F.Ruiz‐López andT. L.Sordo J. Mol. Struct. (THEOCHEM) in press. Electrostatic Solvent Effect on the Ketene‐Imine Cycloaddition Reaction.
  244. 10.1002/poc.610050503
  245. 10.1021/ja00072a035
  246. 10.1021/j100659a011
  247. 10.1016/0009-2614(81)85452-8
  248. 10.1002/jcc.540131007
  249. 10.1098/rspa.1947.0102
  250. 10.1063/1.1749730
  251. 10.1063/1.1740588
  252. 10.1007/BF00549096
  253. 10.1016/0009-2614(83)80005-0
  254. 10.1016/0009-2614(84)85461-5
  255. 10.1021/ar00109a003
  256. 10.1063/1.449486
  257. 10.1021/cr00088a005
  258. 10.1021/ja00204a001
  259. 10.1002/jcc.540110404
  260. 10.1002/jcc.540130609
  261. 10.1016/0009-2614(92)87031-J
  262. 10.1021/cr00016a005
  263. 10.1007/BF01113058
  264. 10.1002/jcc.540140502
  265. 10.1016/0009-2614(92)85302-Q
  266. 10.1002/jcc.540040416
  267. 10.1016/0301-0104(92)87162-3
  268. 10.1016/0166-1280(91)89026-W
  269. 10.1002/jcc.540120304
  270. {'key': 'e_1_2_1_269_2', 'volume-title': 'MONSTERGAUSS, Department of Chemistry', 'author': 'Peterson M.'} / MONSTERGAUSS, Department of Chemistry by Peterson M.
  271. 10.1016/0301-0104(89)85013-X
  272. 10.1016/0009-2614(93)85065-V
  273. 10.1002/jcc.540100504
  274. 10.1002/jcc.540120703
  275. 10.1016/0301-0104(93)80036-9
  276. 10.1016/0166-1280(93)87091-Q
  277. 10.1016/0301-0104(91)80124-Z
  278. 10.1016/0166-1280(93)90070-R
  279. 10.1063/1.464728
  280. 10.1021/j100803a024
  281. 10.1021/j100201a065
  282. 10.1016/0166-1280(90)85079-3
  283. 10.1002/qua.560390609
  284. 10.1016/0301-0104(93)80006-U
  285. {'key': 'e_1_2_1_284_2', 'first-page': '627', 'volume': '8', 'author': 'Bonaccorsi R.', 'year': '1985', 'journal-title': 'Proc. Int. Symp. Biomol. Struct. Interactions, Suppl. J. Biosci.'} / Proc. Int. Symp. Biomol. Struct. Interactions, Suppl. J. Biosci. by Bonaccorsi R. (1985)
  286. 10.1002/qua.560290413
  287. {'key': 'e_1_2_1_286_2', 'first-page': '269', 'volume-title': 'QSAR in Drug Design and Toxicology', 'author': 'Tomasi J.', 'year': '1987'} / QSAR in Drug Design and Toxicology by Tomasi J. (1987)
  288. 10.1135/cccc19882320
  289. 10.1016/0167-7322(90)80064-Q
  290. 10.1016/0301-0104(90)89102-V
  291. 10.1016/0040-6031(90)80343-W
  292. 10.1021/ja00008a013
  293. 10.1016/0166-1280(93)90060-O
  294. 10.1002/9780470125786.ch2
  295. 10.1002/9780470125793.ch8
  296. {'key': 'e_1_2_1_295_2', 'volume-title': 'Approximate Molecular Orbital Theory', 'author': 'Pople J. A.', 'year': '1970'} / Approximate Molecular Orbital Theory by Pople J. A. (1970)
  297. 10.1021/ja00457a004
  298. 10.1021/ja00299a024
  299. 10.1002/jcc.540100208
  300. 10.1002/jcc.540100209
  301. AMPAC—version 4. 0. Semichem Shawnee KS. See Appendix 2 this volume.
  302. {'key': 'e_1_2_1_301_2', 'first-page': '40', 'article-title': 'MOPAC‐93 (program no. 455 of the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN)', 'volume': '13', 'author': 'Stewart J. J. P.', 'year': '1993', 'journal-title': 'QCPE Bull.'} / QCPE Bull. / MOPAC‐93 (program no. 455 of the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN) by Stewart J. J. P. (1993)
  303. {'key': 'e_1_2_1_302_2', 'first-page': '128', 'article-title': 'GEOMOS (program no. 584 of the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN)', 'volume': '9', 'author': 'Rinaldi D.', 'year': '1989', 'journal-title': 'QCPE Bull.'} / QCPE Bull. / GEOMOS (program no. 584 of the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN) by Rinaldi D. (1989)
  304. {'key': 'e_1_2_1_303_2', 'volume-title': 'VAMP 4.5', 'author': 'Rauhaut G.', 'year': '1993'} / VAMP 4.5 by Rauhaut G. (1993)
  305. 10.1002/qua.560381707
  306. 10.1016/0898-5529(89)90036-5
  307. 10.1063/1.1701476
  308. 10.1016/0022-5193(78)90213-8
  309. 10.1063/1.1712233
  310. 10.1007/BF00547751
  311. 10.1007/BF00528484
  312. 10.1016/0166-1280(92)80037-M
  313. 10.1021/ja00181a059
  314. 10.1016/0009-2614(92)85364-G
  315. {'key': 'e_1_2_1_314_2', 'first-page': '121', 'volume-title': 'Handbook of Heterocyclic Chemistry', 'author': 'Katritzky A. R.', 'year': '1985'} / Handbook of Heterocyclic Chemistry by Katritzky A. R. (1985)
  316. 10.1021/ar50113a006
  317. 10.1002/qua.560370102
  318. B.Terryn J.‐L.Rivail andD.Rinaldi J. Chem. Res. 141(1981). Electrostatic Solvent Effect and Basicity of Amines in Aqueous Solution.
  319. {'key': 'e_1_2_1_318_2', 'first-page': '209', 'volume': '4', 'author': 'Bertrán J.', 'year': '1980', 'journal-title': 'Nouv. J. Chim.'} / Nouv. J. Chim. by Bertrán J. (1980)
  320. 10.1002/jcc.540130214
  321. 10.1016/0166-1280(93)80003-I
  322. 10.1016/0009-2614(92)85924-Y
  323. 10.1063/1.463919
  324. 10.1021/ja00052a061
  325. 10.1002/jcc.540140302
  326. 10.1021/ja00073a036
  327. 10.1039/P29930000799
  328. {'key': 'e_1_2_1_327_2', 'first-page': '109', 'volume': '4', 'author': 'Olivella S.', 'year': '1984', 'journal-title': 'QCPE Bull.'} / QCPE Bull. by Olivella S. (1984)
  329. 10.1063/1.453343
  330. 10.1016/0166-1280(88)80134-9
  331. 10.1016/0301-0104(92)87090-V
  332. 10.1016/0009-2614(93)85065-V
  333. A.Klamt Bayer AG Leverkusen Germany personal communication. COSMO (AM1) Hydration Energies.
  334. B.WangandG. P.Ford personal communication.
  335. D. R.Armstrong P. G.Perkins andJ. J. P.Stewart J. Chem. Soc. Dalton Trans. 838(1973). Bond Indices and Valency. (10.1039/dt9730000838)
  336. {'key': 'e_1_2_1_335_2', 'first-page': '287', 'volume': '40', 'author': 'Hine J.', 'year': '1975', 'journal-title': 'J. Org. Chem.'} / J. Org. Chem. by Hine J. (1975)
  337. 10.1007/BF00646936
  338. 10.1021/ja00280a002
  339. 10.1021/j100170a052
  340. 10.1021/ja00108a023
  341. {'key': 'e_1_2_1_340_2', 'first-page': '78', 'article-title': 'AMSOL—version 4.0 (program no. 606 of the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN)', 'volume': '13', 'author': 'Cramer C. J.', 'year': '1993', 'journal-title': 'QCPE Bull.'} / QCPE Bull. / AMSOL—version 4.0 (program no. 606 of the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN) by Cramer C. J. (1993)
  342. {'key': 'e_1_2_1_341_2', 'volume-title': 'SPARTAN version 3.0'} / SPARTAN version 3.0
  343. 10.1021/bi00594a030
  344. 10.1002/jcc.540140911
  345. 10.1016/0009-2614(92)90051-N
  346. 10.1016/0009-2614(93)90049-7
  347. 10.1021/ja00022a069
  348. 10.1039/p29930001771
  349. 10.1021/ja00072a039
  350. 10.1002/jcc.540070216
  351. 10.1016/B978-0-12-507703-3.50013-0
  352. 10.1021/ja00335a043
  353. 10.1021/ja00238a028
  354. 10.1021/ja00238a029
  355. 10.1021/ja00215a059
  356. 10.1021/ja00184a018
  357. {'key': 'e_1_2_1_355_2', 'first-page': '59', 'volume': '24', 'author': 'Grieco P. A.', 'year': '1991', 'journal-title': 'Aldrichimica Acta'} / Aldrichimica Acta by Grieco P. A. (1991)
  358. 10.1021/ja00053a046
  359. 10.1021/ja00049a007
  360. 10.1021/ja00047a037
  361. 10.1021/ja00066a046
  362. 10.1016/0022-2860(90)80149-E
  363. 10.1002/bip.360290813
  364. 10.1021/ja00005a015
  365. 10.1002/jcc.540131009
  366. 10.1016/S0040-4020(01)90118-8
  367. 10.1126/science.3576184
  368. 10.1002/jcc.540070502
  369. 10.1021/ja00008a002
  370. 10.1002/anie.199308191
  371. We have begun to implement a new solvation model called SM4. This model is based on more accurate partial atomic charges obtained by the new AM1‐CM1A or PM3‐CM1P charge model.369Version 5.0 of AMSOL370contains general SM4 parameters338 371for organic solutes in any alkane solvent and specific SM4 parameters372 373for hydrocarbons ethers aldehydes alcohols and sugars in water. The latter were used to reexamine solvation effects on the Claisen rearrangement.372
  372. J. W.Storer D. J.Giesen C. J.Cramer andD. G.Truhlar J. Comput.‐Aided Mol. Design in press. Class IV Charge Models: A New Semiempirical Approach in Quantum Chemistry.
  373. C. J.Cramer G. D.Hawkins G. C.Lynch D. J.Giesen I.Rossi J. W.Storer D. G.Truhlar andD. A.Liotard AMSOL (version 5.0) Program 606 QCPE Bloomington IN to be published.
  374. D. J.Giesen C. J.Cramer andD. G.Truhlar J. Phys. Chem. submitted for publication. A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents.
  375. 10.1021/bk-1994-0568.ch003
  376. S. E.Barrows F. J.Dulles C. J.Cramer D. G.Truhlar andA. D.French Carbohydrate Res. submitted for publication. Relative Stability of Alternative Chair Forms and Hydroxymethyl Conformations of D‐Glucopyranose.
Dates
Type When
Created 18 years, 8 months ago (Jan. 5, 2007, 10:49 a.m.)
Deposited 2 years ago (Aug. 26, 2023, 2:28 a.m.)
Indexed 1 month ago (Aug. 2, 2025, 12:20 a.m.)
Issued 30 years, 8 months ago (Jan. 1, 1995)
Published 30 years, 8 months ago (Jan. 1, 1995)
Published Online 18 years, 8 months ago (Jan. 5, 2007)
Published Print 30 years, 8 months ago (Jan. 1, 1995)
Funders 0

None

@misc{Cramer_1995, title={Continuum Solvation Models: Classical and Quantum Mechanical Implementations}, ISBN={9780470125830}, ISSN={1934-5372}, url={http://dx.doi.org/10.1002/9780470125830.ch1}, DOI={10.1002/9780470125830.ch1}, journal={Reviews in Computational Chemistry}, publisher={Wiley}, author={Cramer, Christopher J. and Truhlar, Donald G.}, year={1995}, month=jan, pages={1–72} }