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gezelter |
3915 |
@article{Davidson84, |
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Author = {E.~R. Davidson and K. Morokuma}, |
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Date-Added = {2013-07-12 18:21:56 +0000}, |
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Date-Modified = {2013-07-12 18:21:56 +0000}, |
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Journal = jcp, |
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Number = 8, |
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Pages = {3741-3742}, |
19 |
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Title = {A proposed antiferroelectric structure for proton ordered ice Ih}, |
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Volume = 81, |
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Year = 1984} |
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@article{Baez95b, |
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Author = {L.~A. B\`{a}ez and P. Clancy}, |
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Date-Added = {2013-07-12 18:21:56 +0000}, |
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Date-Modified = {2013-07-12 18:21:56 +0000}, |
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Journal = jcp, |
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Number = 22, |
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Pages = {9744-9755}, |
30 |
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Title = {Phase equilibria in extended simple point charge ice-water systems}, |
31 |
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Volume = 103, |
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Year = 1995} |
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@article{Gao00, |
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Author = {G.~T. Gao and X.~C. Zeng and H. Tanaka}, |
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Date-Added = {2013-07-12 18:21:56 +0000}, |
37 |
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Date-Modified = {2013-07-12 18:21:56 +0000}, |
38 |
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Journal = jcp, |
39 |
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Number = 19, |
40 |
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Pages = {8534-8538}, |
41 |
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Title = {The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water}, |
42 |
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Volume = 112, |
43 |
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Year = 2000} |
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@article{Matsumoto02, |
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Author = {M. Matsumoto and S. Saito and I. Ohimine}, |
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Date-Added = {2013-07-12 18:21:56 +0000}, |
48 |
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Date-Modified = {2013-07-12 18:21:56 +0000}, |
49 |
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Journal = {Nature (London)}, |
50 |
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Pages = {409-413}, |
51 |
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Title = {Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing}, |
52 |
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Volume = 416, |
53 |
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Year = 2002} |
54 |
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55 |
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@article{Nada03, |
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Author = {H. Nada and J.~P.~J.~M. van der Eerden}, |
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Date-Added = {2013-07-12 18:21:56 +0000}, |
58 |
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Date-Modified = {2013-07-12 18:21:56 +0000}, |
59 |
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Journal = jcp, |
60 |
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Number = 16, |
61 |
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Pages = {7401-7413}, |
62 |
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Title = {An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H2O}, |
63 |
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Volume = 118, |
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Year = 2003} |
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@article{Yang04, |
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Author = {Jianjun Yang and Sheng Meng and L.~F. Xu and E.~G. Wang}, |
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Date-Added = {2013-07-12 18:21:56 +0000}, |
69 |
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Date-Modified = {2013-07-12 18:21:56 +0000}, |
70 |
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Journal = prl, |
71 |
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Number = 14, |
72 |
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Pages = 146102, |
73 |
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Title = {Ice Tessellation on a Hydroxylated Silica Surface}, |
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Volume = 92, |
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Year = 2004} |
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@article{Bryk02, |
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Author = {Taras Bryk and A. D. J. Haymet}, |
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Date-Added = {2013-07-12 18:17:28 +0000}, |
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Date-Modified = {2013-07-12 18:25:30 +0000}, |
81 |
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Doi = {10.1063/1.1519538}, |
82 |
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Journal = {J. Chem. Phys.}, |
83 |
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Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure}, |
84 |
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Number = {22}, |
85 |
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Pages = {10258-10268}, |
86 |
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Publisher = {AIP}, |
87 |
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Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces}, |
88 |
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Url = {http://link.aip.org/link/?JCP/117/10258/1}, |
89 |
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Volume = {117}, |
90 |
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Year = {2002}, |
91 |
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Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1}, |
92 |
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Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}} |
93 |
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94 |
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@article{Hirsch04, |
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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 |
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Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars}, |
97 |
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Date-Added = {2013-07-12 18:17:17 +0000}, |
98 |
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Date-Modified = {2013-07-12 18:22:50 +0000}, |
99 |
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Doi = {10.1021/jp048434u}, |
100 |
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Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u}, |
101 |
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Journal = {J. Phys. Chem. B}, |
102 |
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Number = {40}, |
103 |
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Pages = {15856-15864}, |
104 |
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Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies}, |
105 |
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Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u}, |
106 |
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Volume = {108}, |
107 |
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Year = {2004}, |
108 |
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Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u}, |
109 |
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Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}} |
110 |
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111 |
plouden |
3899 |
@article{Smith93, |
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Author = {P. E. Smith, W F. van Gunsteren}, |
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Date-Added = {2013-06-19 17:39:04 +0000}, |
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Journal = {Chem. Phys. Letters}, |
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Number = {4}, |
117 |
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Pages = {315-318}, |
118 |
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Title = {The viscosity of SPC and SPC/E water at 277 and 300 K}, |
119 |
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120 |
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Year = {1993}} |
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plouden |
3898 |
@article{Gonzalez10, |
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Journal = {J. Chem. Phys.}, |
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Pages = {096101-1}, |
128 |
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Title = {The shear viscosity of rigid water models}, |
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Year = {2010}} |
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Journal = {J. Chem. Phys.}, |
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Number = {24}, |
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Pages = {11190-11195}, |
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Journal = {Molecular Physics}, |
148 |
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Number = {4}, |
149 |
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Pages = {283-289}, |
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Title = {Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water}, |
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Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations}, |
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gezelter |
3897 |
@article{Balasubramanian99, |
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Title = {Anisotropy in structural transitions between basal and prismatic faces of ice studied by molecular dynamics simulation}, |
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Title = {The ice/water interface: orientational order parameters for the basal, prism, {2021}, and {2110} interfaces of ice Ih}, |
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Title = {The ice/water interface: Molecular dynamics simulations of the basal, prism, {2021}, and {2110} interfaces of ice 1h}, |
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