trunk/iceWater/iceWater.bib

%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/


%% Created for Dan Gezelter at 2013-07-12 14:25:59 -0400 


%% Saved with string encoding Unicode (UTF-8) 


@article{Davidson84,
        Author = {E.~R. Davidson and K. Morokuma},
        Date-Added = {2013-07-12 18:21:56 +0000},
        Date-Modified = {2013-07-12 18:21:56 +0000},
        Journal = jcp,
        Number = 8,
        Pages = {3741-3742},
        Title = {A proposed antiferroelectric structure for proton ordered ice Ih},
        Volume = 81,
        Year = 1984}

@article{Baez95b,
        Author = {L.~A. B\`{a}ez and P. Clancy},
        Date-Added = {2013-07-12 18:21:56 +0000},
        Date-Modified = {2013-07-12 18:21:56 +0000},
        Journal = jcp,
        Number = 22,
        Pages = {9744-9755},
        Title = {Phase equilibria in extended simple point charge ice-water systems},
        Volume = 103,
        Year = 1995}

@article{Gao00,
        Author = {G.~T. Gao and X.~C. Zeng and H. Tanaka},
        Date-Added = {2013-07-12 18:21:56 +0000},
        Date-Modified = {2013-07-12 18:21:56 +0000},
        Journal = jcp,
        Number = 19,
        Pages = {8534-8538},
        Title = {The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water},
        Volume = 112,
        Year = 2000}

@article{Matsumoto02,
        Author = {M. Matsumoto and S. Saito and I. Ohimine},
        Date-Added = {2013-07-12 18:21:56 +0000},
        Date-Modified = {2013-07-12 18:21:56 +0000},
        Journal = {Nature (London)},
        Pages = {409-413},
        Title = {Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing},
        Volume = 416,
        Year = 2002}

@article{Nada03,
        Author = {H. Nada and J.~P.~J.~M. van der Eerden},
        Date-Added = {2013-07-12 18:21:56 +0000},
        Date-Modified = {2013-07-12 18:21:56 +0000},
        Journal = jcp,
        Number = 16,
        Pages = {7401-7413},
        Title = {An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H2O},
        Volume = 118,
        Year = 2003}

@article{Yang04,
        Author = {Jianjun Yang and Sheng Meng and L.~F. Xu and E.~G. Wang},
        Date-Added = {2013-07-12 18:21:56 +0000},
        Date-Modified = {2013-07-12 18:21:56 +0000},
        Journal = prl,
        Number = 14,
        Pages = 146102,
        Title = {Ice Tessellation on a Hydroxylated Silica Surface},
        Volume = 92,
        Year = 2004}

@article{Bryk02,
        Author = {Taras Bryk and A. D. J. Haymet},
        Date-Added = {2013-07-12 18:17:28 +0000},
        Date-Modified = {2013-07-12 18:25:30 +0000},
        Doi = {10.1063/1.1519538},
        Journal = {J. Chem. Phys.},
        Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure},
        Number = {22},
        Pages = {10258-10268},
        Publisher = {AIP},
        Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
        Url = {http://link.aip.org/link/?JCP/117/10258/1},
        Volume = {117},
        Year = {2002},
        Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}}

@article{Hirsch04,
        Abstract = { The different possible proton-ordered structures of ice Ih for an orthorombic unit cell with 8 water molecules were derived. The number of unique structures was found to be 16. The crystallographic coordinates of these are reported. The energetics of the different polymorphs were investigated by quantum-mechanical density-functional theory calculations and for comparison by molecular-mechanics analytical potential models. The polymorphs were found to be close in energy, i.e., within approximately 0.25 kcal/mol H2O, on the basis of the quantum-chemical DFT methods. At 277 K, the different energy levels are about evenly populated, but at a lower temperature, a transition to an ordered form is expected. This form was found to agree with the ice phase XI. The difference in lattice energies among the polymorphs was rationalized in terms of structural characteristics. The most important parameters to determine the lattice energies were found to be the distributions of water dimer H-bonded pair conformations, in an intricate manner. },
        Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
        Date-Added = {2013-07-12 18:17:17 +0000},
        Date-Modified = {2013-07-12 18:22:50 +0000},
        Doi = {10.1021/jp048434u},
        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
        Journal = {J. Phys. Chem. B},
        Number = {40},
        Pages = {15856-15864},
        Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih:  Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
        Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
        Volume = {108},
        Year = {2004},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}

@article{Smith93,
        Author = {P. E. Smith, W F. van Gunsteren},
        Date-Added = {2013-06-19 17:39:04 +0000},
        Date-Modified = {2013-06-19 17:40:01 +0000},
        Journal = {Chem. Phys. Letters},
        Number = {4},
        Pages = {315-318},
        Title = {The viscosity of SPC and SPC/E water at 277 and 300 K},
        Volume = {215},
        Year = {1993}}

@article{Gonzalez10,
        Author = {M. A. Gonzalez, J. L. F. Abascal},
        Date-Added = {2013-06-19 17:30:15 +0000},
        Date-Modified = {2013-06-19 17:31:54 +0000},
        Journal = {J. Chem. Phys.},
        Pages = {096101-1},
        Title = {The shear viscosity of rigid water models},
        Volume = {132},
        Year = {2010}}

@article{Balasubramanian96,
        Author = {S. Balasubramanian, C. J. Mundy, M. L. Klein},
        Date-Added = {2013-06-19 17:28:24 +0000},
        Date-Modified = {2013-06-19 17:29:47 +0000},
        Journal = {J. Chem. Phys.},
        Number = {24},
        Pages = {11190-11195},
        Title = {Shear viscosity of polar fluids: Molecular dynamics calculations of water},
        Volume = {105},
        Year = {1996}}

@article{Guo01,
        Author = {G. Guo, Y. Zhang},
        Date-Added = {2013-06-19 17:27:08 +0000},
        Date-Modified = {2013-06-19 17:28:03 +0000},
        Journal = {Molecular Physics},
        Number = {4},
        Pages = {283-289},
        Title = {Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water},
        Volume = {99},
        Year = {2001}}

@article{Hess02,
        Author = {B. Hess},
        Date-Added = {2013-06-19 17:19:04 +0000},
        Date-Modified = {2013-06-19 17:20:27 +0000},
        Journal = {J. Chem. Phys.},
        Number = {1},
        Pages = {209-217},
        Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
        Volume = {116},
        Year = {2002}}

@article{Balasubramanian99,
        Author = {S. Balasubramanian, C. J. Mundy},
        Date-Added = {2013-06-13 16:47:33 +0000},
        Date-Modified = {2013-06-13 16:49:21 +0000},
        Journal = {Bull. Mater. Sci.},
        Number = {5},
        Pages = {873-876},
        Title = {Calculation of friction coefficient of a solid-liquid interface via a non-equilibrium molecular dynamics simulation},
        Volume = {22},
        Year = {1999}}

@article{Arbuckle02,
        Author = {B. W. Arbuckle, P. Clancy},
        Date-Added = {2013-04-26 19:34:32 +0000},
        Date-Modified = {2013-04-26 19:35:37 +0000},
        Journal = {J. Chem. Phys.},
        Number = {12},
        Pages = {5090-5098},
        Title = {Effects of the Ewald sum on the free energy of the extended simple point charge model for water},
        Volume = {116},
        Year = {2002}}

@article{Nada95,
        Author = {H. Nada, Y. Furukawa},
        Date-Added = {2013-04-17 18:46:57 +0000},
        Date-Modified = {2013-04-17 18:48:19 +0000},
        Journal = {Jpn. J. Appl. Phys.},
        Pages = {583-588},
        Title = {Anisotropic Properties of Ice/Water Interface: A Molecular Dynamics Study},
        Volume = {34},
        Year = {1995}}

@article{Nada00,
        Author = {H. Nada, Y. Furukawa},
        Date-Added = {2013-04-17 18:43:16 +0000},
        Date-Modified = {2013-04-17 18:44:49 +0000},
        Journal = {Surface Science},
        Pages = {1-16},
        Title = {Anisotropy in structural transitions between basal and prismatic faces of ice studied by molecular dynamics simulation},
        Volume = {446},
        Year = {2000}}

@article{Hayward02,
        Author = {J. A. Hayward, A. D. J. Haymet},
        Date-Added = {2013-04-10 20:51:16 +0000},
        Date-Modified = {2013-04-10 20:52:36 +0000},
        Journal = {Phys. Chem. Chem. Phys.},
        Pages = {3712-3719},
        Title = {The ice/water interface: orientational order parameters for the basal, prism, {2021}, and {2110} interfaces of ice Ih},
        Volume = {4},
        Year = {2002}}

@article{Rick01,
        Author = {S. W. Rick},
        Date-Added = {2013-04-10 20:46:33 +0000},
        Date-Modified = {2013-04-10 20:47:32 +0000},
        Journal = {J. Chem. Phys.},
        Number = {5},
        Pages = {2276-2283},
        Title = {Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model},
        Volume = {114},
        Year = {2001}}

@article{Hayward01,
        Author = {J. A. Hayward, A. D. J. Haymet},
        Date-Added = {2013-04-10 19:52:17 +0000},
        Date-Modified = {2013-04-10 19:54:48 +0000},
        Journal = {J. Chem. Phys.},
        Number = {8},
        Pages = {3713-3726},
        Title = {The ice/water interface: Molecular dynamics simulations of the basal, prism, {2021}, and {2110} interfaces of ice 1h},
        Volume = {114},
        Year = {2001}}

@article{Beaglehole93,
        Author = {D. Beaglehole, P. Wilson},
        Date-Added = {2013-01-25 22:22:46 +0000},
        Date-Modified = {2013-01-25 22:23:28 +0000},
        Journal = {J. Phys. Chem.},
        Pages = {11053-11055},
        Title = {Thickness and Anisotropy of the Ice-Water Interface},
        Volume = {97},
        Year = {1993}}

@article{Barnaal67,
        Author = {D. E. Barnaal, I. J. Lowe},
        Date-Added = {2013-01-25 22:17:46 +0000},
        Date-Modified = {2013-01-25 22:22:39 +0000},
        Journal = {J. Chem. Phys.},
        Number = {12},
        Pages = {4800- 4809},
        Title = {Experimental Free-Induction-Decay Shapes and Theoretical Second Moments for Hydrogen in Hexagonal Ice},
        Volume = {46},
        Year = {1967}}

@article{Peterson57,
        Author = {S. W. Peterson, H. A. Levy},
        Date-Added = {2013-01-25 22:16:38 +0000},
        Date-Modified = {2013-01-25 22:17:41 +0000},
        Journal = {Acta Cryst.},
        Pages = {70-76},
        Title = {A Single-Crystal Neutron Diffraction Study of Heavy Ice},
        Volume = {10},
        Year = {1957}}

@article{Huler76,
        Author = {E. Huler, A. Zunger},
        Date-Added = {2013-01-25 22:12:37 +0000},
        Date-Modified = {2013-01-25 22:13:46 +0000},
        Journal = {J. Chem. Phys.},
        Pages = {433-440},
        Title = {Calculation of the Equilibrium Configuration and Intermolecular Frequencies of Water Dimers and Hexagonal Ice},
        Volume = {13},
        Year = {1976}}

@article{Weber83,
        Author = {T. A. Weber, F. H. Stillinger},
        Date-Added = {2013-01-25 22:08:55 +0000},
        Date-Modified = {2013-01-25 22:12:35 +0000},
        Journal = {J. Phys. Chem.},
        Pages = {4277-4281},
        Title = {Molecular Dynamics Study of Ice Crystallite Melting},
        Volume = {87},
        Year = {1983}}

@article{Rahman72,
        Author = {A. Rahman, F. H. Stillinger},
        Date-Added = {2013-01-25 22:07:43 +0000},
        Date-Modified = {2013-01-25 22:12:09 +0000},
        Journal = {J. Chem. Phys.},
        Number = {9},
        Pages = {4009-4017},
        Title = {Proton Distribution in Ice and the Kirkwood Correlation Factor},
        Volume = {57},
        Year = {1972}}

@article{Santry72,
        Author = {D. P. Santry},
        Date-Added = {2013-01-25 22:05:34 +0000},
        Date-Modified = {2013-01-25 22:12:17 +0000},
        Journal = {JACS},
        Pages = {8311-8316},
        Title = {Molecular Orbital Studies on Hexagonal Ice},
        Volume = {94},
        Year = {1972}}

@article{Townsend83,
        Author = {M. Townsend, S. A. Rice},
        Date-Added = {2013-01-25 22:04:31 +0000},
        Date-Modified = {2013-01-25 22:12:24 +0000},
        Journal = {J. Chem. Phys.},
        Pages = {2496-2498},
        Title = {A test of an effective pair potential for liquid water},
        Volume = {79},
        Year = {1983}}

@article{Deutsch83,
        Author = {P. W. Deutsch, B. N. Hale, R. C. Ward, D. A. Reago Jr.},
        Date-Added = {2013-01-25 22:01:53 +0000},
        Date-Modified = {2013-01-25 22:10:54 +0000},
        Journal = {J. Phys. Chem.},
        Pages = {4309-4311},
        Title = {Theoretical Studies of the Surface of a Model Bulk Ice Ih near 300 K Using a Central Force Potential Model},
        Volume = {87},
        Year = {1983}}

@article{Cota77,
        Author = {E. Cota, W. G. Hoover},
        Date-Added = {2013-01-25 21:59:33 +0000},
        Date-Modified = {2013-01-25 22:10:39 +0000},
        Journal = {J. Chem. Phys.},
        Number = {8},
        Pages = {3839},
        Title = {Computer simulation of hexagonal ice},
        Volume = {67},
        Year = {1977}}

@article{Gay02,
        Author = {S. C. Gay, E. J. Smith, A. D. J. Haymet},
        Date-Added = {2013-01-25 21:57:19 +0000},
        Date-Modified = {2013-01-25 22:11:04 +0000},
        Journal = {J. Chem. Phys.},
        Number = {20},
        Pages = {8876-8880},
        Title = {Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water},
        Volume = {116},
        Year = {2002}}

@article{Karim90,
        Author = {O. A. Karim, A. D. J. Haymet},
        Date-Added = {2013-01-25 21:55:59 +0000},
        Date-Modified = {2013-01-25 22:11:50 +0000},
        Journal = {J. Chem. Phys.},
        Pages = {4634},
        Title = {The ice/water interface: A molecular dynamics simulation using the simple point charge model},
        Volume = {92},
        Year = {1990}}

@article{Karim88,
        Author = {O. A. Karim, A. D. J. Haymet},
        Date-Added = {2013-01-25 21:53:57 +0000},
        Date-Modified = {2013-01-25 22:11:43 +0000},
        Journal = {J. Chem. Phys.},
        Pages = {6889},
        Title = {The ice/water interface: A molecular dynamics simulation study},
        Volume = {11},
        Year = {1988}}

@article{Karim87,
        Author = {O. A. Karim, A. D. J. Haymet},
        Date-Added = {2013-01-25 21:52:35 +0000},
        Date-Modified = {2013-01-25 22:11:35 +0000},
        Journal = {Chem. Phys. Letters},
        Number = {6},
        Pages = {531-534},
        Title = {The Ice/Water Interface},
        Volume = {138},
        Year = {1987}}

@article{Batista01,
        Author = {E. R. Batista, H. Jonsson},
        Date-Added = {2013-01-25 21:50:07 +0000},
        Date-Modified = {2013-01-25 21:52:26 +0000},
        Journal = {Computational Materials Science},
        Pages = {325-336},
        Title = {Diffusion and Island formation of the ice Ih basal plane surface},
        Volume = {20},
        Year = {2001}}

@article{Campo10,
        Author = {M. G. Campo},
        Date-Added = {2013-01-25 21:48:02 +0000},
        Date-Modified = {2013-01-25 21:48:44 +0000},
        Journal = {Papers in Physics},
        Pages = {020001},
        Title = {Structural and dynamic properties of SPC/E water},
        Volume = {2},
        Year = {2010}}

@article{Vega05,
        Author = {C. Vega, E. Sanz, J. L. F. Abascal},
        Date-Added = {2013-01-25 21:44:43 +0000},
        Date-Modified = {2013-01-25 22:12:30 +0000},
        Journal = {J. Chem. Phys.},
        Pages = {114507},
        Title = {The melting temperature of the most common models of water},
        Volume = {122},
        Year = {2005}}

@article{Kumar09,
        Author = {P. Kumar, S. V. Buldyrev, H. E. Stanley},
        Date-Added = {2013-01-25 21:42:09 +0000},
        Date-Modified = {2013-01-25 21:44:12 +0000},
        Journal = {PNAS},
        Number = {52},
        Pages = {22130-22134},
        Title = {A tetrahedral entropy for water},
        Volume = {106},
        Year = {2009}}

@article{Errington01,
        Author = {J. R. Errington, P. G. Debenedetti},
        Date-Added = {2013-01-25 21:40:29 +0000},
        Date-Modified = {2013-01-25 21:41:48 +0000},
        Journal = {Nature},
        Pages = {318-321},
        Title = {Relationship between structural order and the anomalies of liquid water},
        Volume = {409},
        Year = {2001}}

@article{Chau98,
        Author = {P. L. Chau, A. J. Hardwick},
        Date-Added = {2013-01-25 21:39:31 +0000},
        Date-Modified = {2013-01-25 21:40:24 +0000},
        Journal = {Molecular Physics},
        Number = {3},
        Pages = {511-518},
        Title = {A new order parameter for tetrahedral configurations},
        Volume = {93},
        Year = {1998}}

@article{Kuang12,
        Author = {S. Kuang, J. D. Gezelter},
        Date-Added = {2013-01-25 21:35:01 +0000},
        Date-Modified = {2013-01-25 21:36:21 +0000},
        Journal = {Molecular Physics},
        Pages = {691-701},
        Title = {Velocity shearing and scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients},
        Volume = {110},
        Year = {2012}}

@article{Kuang10,
        Author = {S. Kuang, J. D. Gezelter},
        Date-Added = {2013-01-25 21:27:09 +0000},
        Date-Modified = {2013-01-25 22:11:56 +0000},
        Journal = {J. Chem. Phys.},
        Pages = {164101},
        Title = {A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity},
        Volume = {133},
        Year = {2010}}

@article{Berendsen87,
        Author = {H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma},
        Date-Added = {2013-01-25 21:04:56 +0000},
        Date-Modified = {2013-01-25 22:10:18 +0000},
        Journal = {JACS},
        Number = {24},
        Pages = {6269-6271},
        Title = {The Missing Term In Effective Pair Potentials},
        Volume = {91},
        Year = {1987}}
Revision:	3915
Committed:	Fri Jul 12 18:28:30 2013 UTC (11 years, 2 months ago) by gezelter
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#	User	Rev	Content
1	gezelter	3897	%% This BibTeX bibliography file was created using BibDesk.
2			%% http://bibdesk.sourceforge.net/
3
4
5	gezelter	3915	%% Created for Dan Gezelter at 2013-07-12 14:25:59 -0400
6	gezelter	3897
7
8			%% Saved with string encoding Unicode (UTF-8)
9
10
11
12	gezelter	3915	@article{Davidson84,
13			Author = {E.~R. Davidson and K. Morokuma},
14			Date-Added = {2013-07-12 18:21:56 +0000},
15			Date-Modified = {2013-07-12 18:21:56 +0000},
16			Journal = jcp,
17			Number = 8,
18			Pages = {3741-3742},
19			Title = {A proposed antiferroelectric structure for proton ordered ice Ih},
20			Volume = 81,
21			Year = 1984}
22
23			@article{Baez95b,
24			Author = {L.~A. B\`{a}ez and P. Clancy},
25			Date-Added = {2013-07-12 18:21:56 +0000},
26			Date-Modified = {2013-07-12 18:21:56 +0000},
27			Journal = jcp,
28			Number = 22,
29			Pages = {9744-9755},
30			Title = {Phase equilibria in extended simple point charge ice-water systems},
31			Volume = 103,
32			Year = 1995}
33
34			@article{Gao00,
35			Author = {G.~T. Gao and X.~C. Zeng and H. Tanaka},
36			Date-Added = {2013-07-12 18:21:56 +0000},
37			Date-Modified = {2013-07-12 18:21:56 +0000},
38			Journal = jcp,
39			Number = 19,
40			Pages = {8534-8538},
41			Title = {The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water},
42			Volume = 112,
43			Year = 2000}
44
45			@article{Matsumoto02,
46			Author = {M. Matsumoto and S. Saito and I. Ohimine},
47			Date-Added = {2013-07-12 18:21:56 +0000},
48			Date-Modified = {2013-07-12 18:21:56 +0000},
49			Journal = {Nature (London)},
50			Pages = {409-413},
51			Title = {Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing},
52			Volume = 416,
53			Year = 2002}
54
55			@article{Nada03,
56			Author = {H. Nada and J.~P.~J.~M. van der Eerden},
57			Date-Added = {2013-07-12 18:21:56 +0000},
58			Date-Modified = {2013-07-12 18:21:56 +0000},
59			Journal = jcp,
60			Number = 16,
61			Pages = {7401-7413},
62			Title = {An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H2O},
63			Volume = 118,
64			Year = 2003}
65
66			@article{Yang04,
67			Author = {Jianjun Yang and Sheng Meng and L.~F. Xu and E.~G. Wang},
68			Date-Added = {2013-07-12 18:21:56 +0000},
69			Date-Modified = {2013-07-12 18:21:56 +0000},
70			Journal = prl,
71			Number = 14,
72			Pages = 146102,
73			Title = {Ice Tessellation on a Hydroxylated Silica Surface},
74			Volume = 92,
75			Year = 2004}
76
77			@article{Bryk02,
78			Author = {Taras Bryk and A. D. J. Haymet},
79			Date-Added = {2013-07-12 18:17:28 +0000},
80			Date-Modified = {2013-07-12 18:25:30 +0000},
81			Doi = {10.1063/1.1519538},
82			Journal = {J. Chem. Phys.},
83			Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure},
84			Number = {22},
85			Pages = {10258-10268},
86			Publisher = {AIP},
87			Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
88			Url = {http://link.aip.org/link/?JCP/117/10258/1},
89			Volume = {117},
90			Year = {2002},
91			Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1},
92			Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}}
93
94			@article{Hirsch04,
95			Abstract = { The different possible proton-ordered structures of ice Ih for an orthorombic unit cell with 8 water molecules were derived. The number of unique structures was found to be 16. The crystallographic coordinates of these are reported. The energetics of the different polymorphs were investigated by quantum-mechanical density-functional theory calculations and for comparison by molecular-mechanics analytical potential models. The polymorphs were found to be close in energy, i.e., within approximately 0.25 kcal/mol H2O, on the basis of the quantum-chemical DFT methods. At 277 K, the different energy levels are about evenly populated, but at a lower temperature, a transition to an ordered form is expected. This form was found to agree with the ice phase XI. The difference in lattice energies among the polymorphs was rationalized in terms of structural characteristics. The most important parameters to determine the lattice energies were found to be the distributions of water dimer H-bonded pair conformations, in an intricate manner. },
96			Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
97			Date-Added = {2013-07-12 18:17:17 +0000},
98			Date-Modified = {2013-07-12 18:22:50 +0000},
99			Doi = {10.1021/jp048434u},
100			Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
101			Journal = {J. Phys. Chem. B},
102			Number = {40},
103			Pages = {15856-15864},
104			Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
105			Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
106			Volume = {108},
107			Year = {2004},
108			Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
109			Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}
110
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113			Date-Added = {2013-06-19 17:39:04 +0000},
114			Date-Modified = {2013-06-19 17:40:01 +0000},
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