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85. S. Casassa, P. Ugliengo, and C. Pisani,
J. Chem. Phys.
,
106
, 8030 (1997).
86. S. Casassa, M. Calatayud, K. Doll, C. Minot, and C. Pisani,
Chem. Phys. Lett.
,
409
, 110 (2005).
87. S. J. Singer, J.-L. Kuo, T. K. Hirsch, C. Knight, L. Ojamae, and M. L. Klein,
Phys. Rev. Lett.
,
94
,
135701 (2005).
88. C. Knight, S. J. Singer, J.-L. Kuo, T. K. Hirsch, L. P. Ojamae, and M. L. Klein,
Phys. Rev.
,
E73
,
056113 (2006).
89. CPMD, Copyright
©
IBM Corp. 1990, Copyright
©
MPI f ur Festk orperforschung Stuttgart 1997-
2001.
90. A. D. Becke,
Phys. Rev.
,
A38
, 3098 (1988).
91. C. Lee, W. Yang, and R. G. Parr,
Phys. Rev.
,
B37
, 785 (1988).
92. B. Delley,
J. Chem. Phys.
,
92
, 508 (1990).
93. V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya, and R. H.
Nobes,
Int. J. Quantum Chem.
,
77
, 895 (2000).
94. J. P. Perdew and Y. Wang,
Phys. Rev.
,
B33
, R8800 (1986).
95. J. P. Perdew, in P. Ziesche and H. Eschrig, Eds.,
Electronic Structure of Solids, '91
, p. 11, Berlin,
1991. Wissenschaftsbereich Theoretische Physik, Akademie Verlag.
96. J. P. Perdew and Y. Wang,
Phys. Rev.
,
B45
, 13244 (1992).
97. S. Kuwajima and A. Warshel,
J. Phys. Chem.
,
94
, 460 (1990).
98. N. Bjerrum,
Science
,
115
, 386 (1952).
99. K. S. Pitzer and J. Polissar,
J. Am. Chem. Soc.
,
60
, 1140 (1956).
100. Instead of the more complicated notation of Bjerrum (inverse mirror, oblique mirror, inverse
center, oblique center), which is only meaningful for the three-dimensional ice-Ih lattice, we will
follow Buch et al. [36] and refer to bonds with nonbonded hydrogens on the same side as “cis”,
and others as “trans”.
101. F. Harary,
Michigan Math. J.
,
4
, 221 (1957).
102. F. Harary and E. Palmer,
Can. J. Math.
,
18
, 853 (1966).
103. J. C. Li and D. K. Ross,
Nature
(
London
),
365
, 327 (1993).
104. J. S. Tse and D. D. Klug,
Phys. Lett.
,
A198
, 464 (1995).
105. I. Morrison, J.-C. Li, S. Jenkins, S. S. Xantheas, and M. C. Payne,
J. Phys. Chem.
,
B101
, 6146
(1997).
106. M. B. Boisen, Jr., and G. V. Gibbs,
Mathematical Crystallography
, Vol. 15
Reviews inMineralogy;
Mineralogical Soc. of America: Washington, DC, 2nd ed., 1990.
107. H. Suga,
Thermochim. Acta
,
300
, 117 (1997).
108. G. P. Johari and E. Whalley,
J. Chem. Phys.
,
75
, 1333 (1981).
109. S. Kawada and J. Niinuma,
J. Phys. Soc. Jpn.
,
43
, 715 (1977).
110. S. Kawada,
J. Phys. Soc. Jpn.
,
44
, 1881 (1978).
111. H. Fukazawa, S. Mae, S. Ikeda, and O. Watanabe,
Chem. Phys. Lett.
,
294
, 554 (1998).
112. Y. Wang, J. C. Li, A. I. Kolesnikov, S. Parker, and S. J. Johnsen,
Physica
,
B276
, 282 (2000).
113. A. D. Fortes, I. G. Wood, D. Grigoriev, M. Alfredsson, S. Kipfstuhl, K. S. Knight, and R. I. Smith,
J. Chem. Phys.
,
120
, 11376 (2004).
114. I. Minagawa,
J. Phys. Soc. Jpn.
,
50
, 3669 (1981).
115. S. M. Jackson, V. M. Nield, R. W. Whitworth, M. Oguro, and C. C. Wilson,
J. Phys. Chem.
,
B101
,
6142 (1997).
116. S. M. Jackson and R. W. Whitworth,
J. Phys. Chem.
,
B101
, 6177 (1997).
