A new method for deriving atomic charges and dipoles for n, -alkanes: investigation of transferability and geometry dependence

References

• Jorgensen , W. L. , Madura , J. D. and Swenson , C. J. 1984 . J. Am. chem. Soc. , 106 : 6638
   Web of Science ®Google Scholar
• Smit , B. , Karaborni , S. and Siepmann , J. I. 1995 . J. chem. Phys. , 102 : 2126
   Web of Science ®Google Scholar
• Martin , M. G. and Siepmann , J. I. 1998 . J. phys. Chem. B , 102 : 2569
   Web of Science ®Google Scholar
• de Pablo , J. J. and Prausnitz , J. M. 1989 . Fluid Phase Equilib. , 53 : 177
   Web of Science ®Google Scholar
• Toxvaerd , S. 1990 . J. chem. Phys. , 93 : 4290
   Web of Science ®Google Scholar
• Toxvaerd , S. 1997 . J. chem. Phys. , 107 : 5197
   Web of Science ®Google Scholar
• Mackie , A. D. , Tavitian , B. A. , Boutin , A. and Fuchs , A. H. 1997 . Molec. Sim. , 19 : 1
   Web of Science ®Google Scholar
• Delhommelle , J. , Boutin , A. , Mackie , A. D. , Tavitian , B. and Fuchs , A. H. 1999 . Molec. Phys. , 96 : 1517
   Web of Science ®Google Scholar
• Errington , J. R. , Boulougouris , G. C. , Economou , I. G. , Panagiotopoulos , A. Z. and Theodorou , D. N. 1998 . J. phys. Chem. B , 102 : 8865
   Web of Science ®Google Scholar
• Cui , S. T. , Cochran , H. D. and Cummings , P. T. 1999 . J. phys. Chem. B , 103 : 4485
   Web of Science ®Google Scholar
• Delhommelle , J. , Boutin , A. and Fuchs , A. H. 1999 . Molec. Sim. (in the press).
   Google Scholar
• Sigfridsson , E. and Ryde , U. 1998 . J. Comput. Chem. , 19 : 377
   Web of Science ®Google Scholar
• Stone , A. J. and Alderton , M. 1985 . Molec. Phys. , 56 : 1047
   Web of Science ®Google Scholar
• Vigné-Maeder , F. and Claverie , P. 1988 . J. chem. Phys. , 8 : 4934
   Web of Science ®Google Scholar
• Williams , D. E. 1994 . J. Comput. Chem. , 15 : 719
   Web of Science ®Google Scholar
• Momamy , F. A. 1978 . J. phys. Chem. , 82 : 592
   Web of Science ®Google Scholar
• Cox , S. R. and Williams , D. E. 1981 . J. Comput. Chem. , 2 : 304
   Web of Science ®Google Scholar
• Singh , U. C. and Kollman , P. A. 1984 . J. Comput. Chem. , 5 : 129
   Web of Science ®Google Scholar
• Chipot , C. , Maigret , B. , Rivail , J. L. and Scheraga , H. A. 1992 . J. phys. Chem. , 96 : 10276
   Web of Science ®Google Scholar
• Angyan , J. G. and Chipot , C. 1995 . Chem. Phys. Lett. , 241 : 51
   Web of Science ®Google Scholar
• Chirlain , L. E. and Francl , M. M. 1987 . J. Comput. Chem. , 6 : 894
   Web of Science ®Google Scholar
• Bessler , B. H. , Merz , K. M. and Kollman , P. A. 1990 . J. Comput. Chem. , 11 : 431
   Web of Science ®Google Scholar
• Breneman , C. M. and Wyberg , K. B. 1990 . J. Comput. Chem. , 11 : 361
   Web of Science ®Google Scholar
• Wiberg , K. B. and Rablen , P. R. 1993 . J. Comput. Chem. , 14 : 1504
   Web of Science ®Google Scholar
• Williams , D. E. 1988 . J. Comput. Chem. , 9 : 745
   Web of Science ®Google Scholar
• Dinur , U. and Hagler , A. T. 1995 . J. Comput. Chem. , 16 : 154
   Web of Science ®Google Scholar
• Reynolds , C. A. , Essex , J. W. and Richards , W. G. 1992 . J. Am. chem. Soc. , 114 : 9075
   Web of Science ®Google Scholar
• Reynolds , C. A. , Essex , J. W. and Richards , W. G. 1992 . Chem. Phys. Lett. , 199 : 257
   Web of Science ®Google Scholar
• Stouch , T. R. and Williams , D. E. 1992 . J. Comput. Chem. , 13 : 622
   Web of Science ®Google Scholar
• Stouch , T. R. and Williams , D. E. 1993 . J. Comput. Chem. , 14 : 858
   Web of Science ®Google Scholar
• Williams , D. E. 1990 . Biopolymers , 29 : 1367
   Web of Science ®Google Scholar
• Lévy , B. L. and Enescu , M. 1998 . J. molec. Struct. , 432 : 235
   Web of Science ®Google Scholar
• Ridard , J. and Lévy , B. L. 1999 . J. Comput. Chem. , 20 : 473
   Web of Science ®Google Scholar
• Bayly , C. L. , Cieplak , P. , Cornell , W. D. and Kollman , P. A. 1993 . J. phys. Chem. , 97 : 10269
   Web of Science ®Google Scholar
• Kaminsky , G. and Jorgensen , W. L. 1996 . J. phys. Chem. , 100 : 18010
   Web of Science ®Google Scholar
• Chen , B. , Martin , G. and Siepmann , J. I. 1998 . J. phys. Chem. B , 102 : 2578
   Web of Science ®Google Scholar
• Claverie , P. 1978 . “ Ch. 2. ” . In Intermolecular Interactions: from Diatomics to Biopolymers edited by B. Pullman New York : Wiley .
   Google Scholar
• Langlet , J. , Claverie , P. and Boeuvre , F. J. C. 1981 . Int. J. quantum Chem. , 20 : 299
   Web of Science ®Google Scholar
• Castella , C. , Millie , P. , Piuzzi , F. , Caillet , J. , Langlet , J. , Claverie , P. and Tramer , A. 1989 . J. Am. chem. Soc. , 93 : 3941
   Google Scholar
• Brenner , V. , Martrenchard , S. , Millie , P. , Jouvet , C. , Lardeux-Dedonder , C. and Sogaldi , D. 1992 . Chem. Phys. , 162 : 303
   Web of Science ®Google Scholar
• Berthomieu , D. , Brenner , V. , Ohanessian , G. , Denhez , J. P. , Millie , P. and Audier , H. E. 1993 . J. Am. chem. Soc. , 115 : 2505
   Web of Science ®Google Scholar
• Brenner , V. , Zenhacker , A. , Lahmani , F. and Millie , P. 1993 . J. phys. Chem. , 97 : 10570
   Web of Science ®Google Scholar
• Brenner , V. and Millie , P. 1993 . Z. Phys. D , 30 : 327
   Google Scholar
• van Duijneveldt , F. B. 1971 . IBM Research Report RJ945.
   Google Scholar
• Buckingham , A. D. and Disch , R. L. 1963 . Proc. Roy. Soc. A , 273 : 275
   Google Scholar
• Hess , O. , Caffarel , M. , Langlet , J. , Caillet , J. , Huiszoon , C. and Claverie , P. 1989 . Proceedings of the 44th International Meeting of Physical Chemistry on Modeling of Molecular Structures and Properties in Physical Chemistry and Biophysics, Nancy, France, 11–15 September Edited by: Rivail , J. L. Amsterdam : Elsevier .
   Google Scholar
• Liotard , A. 1992 . Int. J. quantum Chem. , 44 : 723
   Web of Science ®Google Scholar
• Kirkpatrick , P. 1984 . J. stat. Phys. , 34 : 975
   Web of Science ®Google Scholar
• Press , W. H. , Flannery , B. P. and Wetterling , W. T. 1986 . Numerical Recipies, the Art of Scientific Computing Cambridge : Cambridge University Press .
   Google Scholar
• Francl , M. M. , Carey , C. , Chirlain , L. E. and Gange , D. M. 1996 . J. Comput. Chem. , 17 : 367
   Web of Science ®Google Scholar
• Schmidt , M. W. , Baldridge , K. K. , Boatz , J. A. , Elbert , S. T. , Gordon , M. S. , Jensen , J. H. , Koseki , S. , Matsunaga , N. , Nguyen , K. A. , Su , S. J. , Windus , T. L. , Dupuis , M. and Montgomery , J. A. 1993 . J. Comput. Chem. , 14 : 1347
   Web of Science ®Google Scholar
• Spackman , M. A. 1996 . J. Comput. Chem. , 17 : 1
   Web of Science ®Google Scholar
• Bader , R. F. W. , Larouche , A. , Gatti , C. , Caroll , M. T. , MacDougall , P. J. and Wiberg , K. B. 1987 . J. chem. Phys. , 87 : 1142
   Web of Science ®Google Scholar
• Palmö , K. , Mirkin , N. G. , Pietila , N. O. and Krimm , S. 1993 . Macromolecules , 26 : 6831
   Web of Science ®Google Scholar
• Chipot , C. , Angyan , J. G. , Ferenczy , G. G. and Scherraga , H. A. 1993 . J. phys. Chem. , 97 : 6628
   Web of Science ®Google Scholar
• Stone , A. J. 1996 . The Theory of Intermolecular Forces Oxford : Clarendon Press .
   Google Scholar