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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 78, 1993 - Issue 5
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Original Articles

Umbrella sampling molecular dynamics study of the dielectric constant of water

Zoran Kurtovié Department of Chemistry, University of California, Berkeley, CA, 94720, USA
,
Massimo Marchi Department of Chemistry, University of California, Berkeley, CA, 94720, USA
&
David Chandler Department of Chemistry, University of California, Berkeley, CA, 94720, USA
Pages 1155-1165 | Received 14 Jul 1992, Accepted 03 Aug 1992, Published online: 22 Aug 2006

References

  • The modern molecular theory of the dielectric behavior of polar fields has been reviewed by Deutch J.M. Ann. Rev. Phys. Chem. 1973 24 301 301 Madden, P. and Kivelson, D., 1984, Adv. Chem. Phys., 56, 467; Wertheim, M. S., 1979, Ann. Rev. Phys. Chem., 30, 471. See also Hansen, J. P. and McDonald, I. R., 1986, Theory of Simple Liquids (Academic Press, London), chap. 12.
  • The requirement of extremely long simulations to calculate the dielectric properties of water with reasonable precision is discussed by Neumann M. J. chem. Phys. 1985 82 5663 5663 1986, J. chem. Phys., 85, 1567. See also references [3-5].
  • Alper , H.E. and Levy , R.M. 1989 . J. chem. Phys. , 91 : 1242 – 1242 .
  • Belhadj , M. , Alper , H.E. and Levy , R.M. 1991 . Chem. Phys. Lett. , 179 : 13 – 13 .
  • Watanabe , K. and Klein , M. 1989 . Chem. Phys. , 131 : 157 – 157 .
  • DeLeeuw , S.W. , Perram , J.W. and Smith , E.R. 1983 . Proc. R. Soc. Lond. A , 388 : 177 – 177 .
  • Berendsen , H.J. , Postma , J.P.M. , van Gunsteren , W.F. and Hermans , J. 1981 . Intermolecular Forces , Edited by: Pullman , B. 331 – 331 . Dordrecht : Reidel .
  • Bennett , C.H. 1976 . J. comput. Phys. , 22 : 245 – 245 . Torrie, G. M., and Valleau, J. P., 1977, J. comput. Phys., 23, 187. See also Chandler, D., 1987, Introduction to Modern Statistical Mechanics (Oxford University Press, New York), section 6.3.
  • Alper , H.E. and Levy , R.M. 1990 . J. phys. Chem. , 94 : 8401 – 8401 .
  • Ryckaert , J.P. , Ciccotti , G. and Berendsen , H.J.C. 1977 . J. comput. Phys. , 23 : 327 – 327 .

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