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1 gezelter 3897 %% This BibTeX bibliography file was created using BibDesk.
2     %% http://bibdesk.sourceforge.net/
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5 gezelter 3957 %% Created for Dan Gezelter at 2013-09-10 10:31:05 -0400
6 gezelter 3897
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10    
11    
12 gezelter 3957 @article{Beaglehole93,
13     Author = {Beaglehole, D. and Wilson, P.},
14     Date-Added = {2013-09-10 14:24:51 +0000},
15     Date-Modified = {2013-09-10 14:24:58 +0000},
16     Doi = {10.1021/j100144a025},
17     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100144a025},
18     Journal = {The Journal of Physical Chemistry},
19     Number = {42},
20     Pages = {11053-11055},
21     Title = {Thickness and anisotropy of the ice-water interface},
22     Url = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
23     Volume = {97},
24     Year = {1993},
25     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
26     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100144a025}}
27    
28     @article{Bryk02,
29     Author = {Taras Bryk and A. D. J. Haymet},
30     Date-Added = {2013-09-10 14:23:32 +0000},
31     Date-Modified = {2013-09-10 14:23:42 +0000},
32     Doi = {10.1063/1.1519538},
33     Journal = {The Journal of Chemical Physics},
34     Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure},
35     Number = {22},
36     Pages = {10258-10268},
37     Publisher = {AIP},
38     Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
39     Url = {http://link.aip.org/link/?JCP/117/10258/1},
40     Volume = {117},
41     Year = {2002},
42     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1},
43     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}}
44    
45     @article{Gay02,
46     Author = {S. C. Gay and E. J. Smith and A. D. J. Haymet},
47     Date-Added = {2013-09-10 14:22:50 +0000},
48     Date-Modified = {2013-09-10 14:22:54 +0000},
49     Doi = {10.1063/1.1471556},
50     Journal = {The Journal of Chemical Physics},
51     Keywords = {ice; melting; molecular dynamics method; crystal structure; digital simulation},
52     Number = {20},
53     Pages = {8876-8880},
54     Publisher = {AIP},
55     Title = {Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water},
56     Url = {http://link.aip.org/link/?JCP/116/8876/1},
57     Volume = {116},
58     Year = {2002},
59     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/8876/1},
60     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1471556}}
61    
62     @article{Duman:2001qy,
63     Author = {Duman, John G},
64     Date-Added = {2013-09-10 14:21:59 +0000},
65     Date-Modified = {2013-09-10 14:22:07 +0000},
66     Doi = {10.1146/annurev.physiol.63.1.327},
67     Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physiol.63.1.327},
68     Journal = {Annual Review of Physiology},
69     Note = {PMID: 11181959},
70     Number = {1},
71     Pages = {327-357},
72     Title = {ANTIFREEZE AND ICE NUCLEATOR PROTEINS IN TERRESTRIAL ARTHROPODS},
73     Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
74     Volume = {63},
75     Year = {2001},
76     Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
77     Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physiol.63.1.327}}
78    
79     @article{Chapsky97,
80     Author = {Chapsky, Lars and Rubinsky, Boris},
81     Date = {1997/07/21},
82     Date-Added = {2013-09-10 14:21:02 +0000},
83     Date-Modified = {2013-09-10 14:21:09 +0000},
84     Id = {S0014-5793(97)00787-4},
85     Isbn = {0014-5793},
86     Journal = {FEBS letters},
87     Journal1 = {FEBS letters},
88     Journal2 = {FEBS Lett},
89     Keywords = {Antifreeze proteins; Protein adsorption; Temperature gradient thermometry; Ice},
90     Month = {07},
91     Number = {1},
92     Pages = {241--244},
93     Publisher = {Elsevier Science B.V.},
94     Title = {Kinetics of antifreeze protein-induced ice growth inhibition},
95     Ty = {ABST},
96     Url = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true},
97     Volume = {412},
98     Year = {1997},
99     Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true}}
100    
101     @article{Weber83,
102     Annote = {doi: 10.1021/j100244a057},
103     Author = {Weber, Thomas A. and Stillinger, Frank H.},
104     Booktitle = {The Journal of Physical Chemistry},
105     Da = {1983/10/01},
106     Date = {1983/10/01},
107     Date-Added = {2013-09-10 14:20:08 +0000},
108     Date-Modified = {2013-09-10 14:20:17 +0000},
109     Doi = {10.1021/j100244a057},
110     Isbn = {0022-3654},
111     Journal = {The Journal of Physical Chemistry},
112     Journal1 = {J. Phys. Chem.},
113     M3 = {doi: 10.1021/j100244a057},
114     Month = {2013/09/10},
115     Number = {21},
116     Pages = {4277--4281},
117     Publisher = {American Chemical Society},
118     Title = {Molecular dynamics study of ice crystallite melting},
119     Ty = {JOUR},
120     Url = {http://dx.doi.org/10.1021/j100244a057},
121     Volume = {87},
122     Year = {1983},
123     Year1 = {1983},
124     Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100244a057}}
125    
126     @article{Han92,
127     Author = {Han, K. and Hale, B. N.},
128     Date-Added = {2013-09-10 14:19:03 +0000},
129     Date-Modified = {2013-09-10 14:19:07 +0000},
130     Doi = {10.1103/PhysRevB.45.29},
131     Issue = {1},
132     Journal = {Phys. Rev. B},
133     Month = {Jan},
134     Pages = {29--35},
135     Publisher = {American Physical Society},
136     Title = {Monte Carlo study of a simple model bulk-ice-Ih system: \textit{P} - \textit{T} melting behavior at constant volume},
137     Url = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
138     Volume = {45},
139     Year = {1992},
140     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
141     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.45.29}}
142    
143     @article{Hayward02,
144     Abstract = {Orientational order parameters for four crystallographically distinct ice/water interfaces are defined and measured in molecular dynamics computer simulations of the CF1 central force model of water. We find that all interfaces are broad{,} with consistently different orientational structures found among the four interfaces. We also define and measure a local order parameter in the interfaces related to oxygen-oxygen coordination number{,} and show that this measure of the interfacial width is extremely broad. Combining recent results for the translational order parameters{,} average density order parameters and diffusion coefficient order parameters{,} for this model of water{,} coupled with other simulations of rigid models of water{,} a clear picture of the structure of the ice/water interface emerges. This also reveals a possible explanation for the differential accumulation of certain solutes at the ice/water interface.},
145     Author = {Hayward, Jennifer A. and Haymet, A. D. J.},
146     Date-Added = {2013-09-10 14:18:04 +0000},
147     Date-Modified = {2013-09-10 14:18:11 +0000},
148     Doi = {10.1039/B202039D},
149     Issue = {15},
150     Journal = {Phys. Chem. Chem. Phys.},
151     Pages = {3712-3719},
152     Publisher = {The Royal Society of Chemistry},
153     Title = {The ice/water interface: orientational order parameters for the basal{,} prism{,} {20[2 with combining macron]1}{,} and {2[1 with combining macron][1 with combining macron]0} interfaces of ice Ih},
154     Url = {http://dx.doi.org/10.1039/B202039D},
155     Volume = {4},
156     Year = {2002},
157     Bdsk-Url-1 = {http://dx.doi.org/10.1039/B202039D}}
158    
159     @article{Nada95,
160     Author = {Hiroki Nada and Yoshinori Furukawa},
161     Date-Added = {2013-09-10 14:16:57 +0000},
162     Date-Modified = {2013-09-10 14:17:03 +0000},
163     Doi = {10.1143/JJAP.34.583},
164     Journal = {Japanese Journal of Applied Physics},
165     Number = {Part 1, No. 2A},
166     Numpages = {5},
167     Pages = {583-588},
168     Publisher = {The Japan Society of Applied Physics},
169     Title = {Anisotropic Properties of Ice/Water Interface: A Molecular Dynamics Study},
170     Url = {http://jjap.jsap.jp/link?JJAP/34/583/},
171     Volume = {34},
172     Year = {1995},
173     Bdsk-Url-1 = {http://jjap.jsap.jp/link?JJAP/34/583/},
174     Bdsk-Url-2 = {http://dx.doi.org/10.1143/JJAP.34.583}}
175    
176     @article{Nada12,
177     Author = {Nada, Hiroki and Furukawa, Yoshinori},
178     Date = {2012/07//print},
179     Date-Added = {2013-09-10 14:15:54 +0000},
180     Date-Modified = {2013-09-10 14:16:01 +0000},
181     Isbn = {0032-3896},
182     Journal = {Polym J},
183     Month = {07},
184     Number = {7},
185     Pages = {690--698},
186     Publisher = {The Society of Polymer Science, Japan},
187     Title = {Antifreeze proteins: computer simulation studies on the mechanism of ice growth inhibition},
188     Ty = {JOUR},
189     Url = {http://dx.doi.org/10.1038/pj.2012.13},
190     Volume = {44},
191     Year = {2012},
192     Bdsk-Url-1 = {http://dx.doi.org/10.1038/pj.2012.13}}
193    
194     @article{Ewald,
195     Author = {Christopher J. Fennell and J. Daniel Gezelter},
196     Date-Added = {2013-09-10 14:14:59 +0000},
197     Date-Modified = {2013-09-10 14:15:03 +0000},
198     Doi = {10.1063/1.2206581},
199     Eid = {234104},
200     Journal = {The Journal of Chemical Physics},
201     Keywords = {Lennard-Jones potential; liquid theory; molecular dynamics method},
202     Number = {23},
203     Numpages = {12},
204     Pages = {234104},
205     Publisher = {AIP},
206     Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
207     Url = {http://link.aip.org/link/?JCP/124/234104/1},
208     Volume = {124},
209     Year = {2006},
210     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/124/234104/1},
211     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2206581}}
212    
213     @article{Laage08,
214     Author = {Laage, Damien and Hynes, James T.},
215     Date-Added = {2013-09-10 13:29:18 +0000},
216     Date-Modified = {2013-09-10 13:29:25 +0000},
217     Doi = {10.1021/jp805217u},
218     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp805217u},
219     Journal = {The Journal of Physical Chemistry B},
220     Note = {PMID: 18942871},
221     Number = {45},
222     Pages = {14230-14242},
223     Title = {On the Molecular Mechanism of Water Reorientation},
224     Url = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
225     Volume = {112},
226     Year = {2008},
227     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
228     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp805217u}}
229    
230     @article{Kumar09,
231     Abstract = {We introduce the space-dependent correlation function C Q(r) and time-dependent autocorrelation function C Q(t) of the local tetrahedral order parameter Q ≡ Q(r,t). By using computer simulations of 512 waterlike particles interacting through the transferable interaction potential with five points (TIP5 potential), we investigate C Q(r) in a broad region of the phase diagram. We find that at low temperatures C Q(t) exhibits a two-step time-dependent decay similar to the self-intermediate scattering function and that the corresponding correlation time Ï„Q displays a dynamic cross-over from non-Arrhenius behavior for T > T W to Arrhenius behavior for T < T W, where T W denotes the Widom temperature where the correlation length has a maximum as T is decreased along a constant-pressure path. We define a tetrahedral entropy S Q associated with the local tetrahedral order of water molecules and find that it produces a major contribution to the specific heat maximum at the Widom line. Finally, we show that Ï„Q can be extracted from S Q by using an analog of the Adam--Gibbs relation.},
232     Author = {Kumar, Pradeep and Buldyrev, Sergey V. and Stanley, H. Eugene},
233     Date-Added = {2013-09-10 13:27:51 +0000},
234     Date-Modified = {2013-09-10 13:27:58 +0000},
235     Doi = {10.1073/pnas.0911094106},
236     Eprint = {http://www.pnas.org/content/106/52/22130.full.pdf+html},
237     Journal = {Proceedings of the National Academy of Sciences},
238     Number = {52},
239     Pages = {22130-22134},
240     Title = {A tetrahedral entropy for water},
241     Url = {http://www.pnas.org/content/106/52/22130.abstract},
242     Volume = {106},
243     Year = {2009},
244     Bdsk-Url-1 = {http://www.pnas.org/content/106/52/22130.abstract},
245     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0911094106}}
246    
247     @article{Furse08,
248     Author = {Furse, Kristina E. and Corcelli, Steven A.},
249     Date-Added = {2013-09-10 13:25:57 +0000},
250     Date-Modified = {2013-09-10 13:26:03 +0000},
251     Doi = {10.1021/ja803728g},
252     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja803728g},
253     Journal = {Journal of the American Chemical Society},
254     Note = {PMID: 18767841},
255     Number = {39},
256     Pages = {13103-13109},
257     Title = {The Dynamics of Water at DNA Interfaces: Computational Studies of Hoechst 33258 Bound to DNA},
258     Url = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
259     Volume = {130},
260     Year = {2008},
261     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
262     Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja803728g}}
263    
264     @article{Pit99,
265     Author = {Pit, Remmelt and Hervet, Hubert and L{\'e}ger, Liliane},
266     Date-Added = {2013-09-09 22:18:25 +0000},
267     Date-Modified = {2013-09-09 22:18:35 +0000},
268     Doi = {10.1023/A:1019161101812},
269     Issn = {1023-8883},
270     Journal = {Tribology Letters},
271     Keywords = {slip; lubrication; friction; lyophobic; liquid--solid interface},
272     Language = {English},
273     Number = {2-3},
274     Pages = {147-152},
275     Publisher = {Kluwer Academic Publishers-Plenum Publishers},
276     Title = {Friction and slip of a simple liquid at a solid surface},
277     Url = {http://dx.doi.org/10.1023/A%3A1019161101812},
278     Volume = {7},
279     Year = {1999},
280     Bdsk-Url-1 = {http://dx.doi.org/10.1023/A%3A1019161101812},
281     Bdsk-Url-2 = {http://dx.doi.org/10.1023/A:1019161101812}}
282    
283     @article{Berendsen87,
284     Author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.},
285     Date-Added = {2013-09-09 22:17:15 +0000},
286     Date-Modified = {2013-09-09 22:17:24 +0000},
287     Doi = {10.1021/j100308a038},
288     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100308a038},
289     Journal = {The Journal of Physical Chemistry},
290     Number = {24},
291     Pages = {6269-6271},
292     Title = {The missing term in effective pair potentials},
293     Url = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
294     Volume = {91},
295     Year = {1987},
296     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
297     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100308a038}}
298    
299     @article{Wilson10,
300     Author = {Wilson, P. W. and Haymet, A. D. J.},
301     Date-Added = {2013-09-09 22:15:46 +0000},
302     Date-Modified = {2013-09-09 22:16:06 +0000},
303     Doi = {10.1021/jp105001c},
304     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp105001c},
305     Journal = {The Journal of Physical Chemistry B},
306     Number = {39},
307     Pages = {12585-12588},
308     Title = {Effect of Ice Growth Rate on the Measured Workman - Reynolds Freezing Potential between Ice and Dilute NaCl Solutions},
309     Url = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
310     Volume = {114},
311     Year = {2010},
312     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
313     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp105001c}}
314    
315     @article{Karim88,
316     Author = {Omar A. Karim and A. D. J. Haymet},
317     Date-Added = {2013-09-09 22:12:57 +0000},
318     Date-Modified = {2013-09-09 22:13:11 +0000},
319     Doi = {10.1063/1.455363},
320     Journal = {The Journal of Chemical Physics},
321     Keywords = {ICE; WATER; INTERFACE STRUCTURE; MOLECULAR DYNAMICS CALCULATIONS; CORRELATION FUNCTIONS},
322     Number = {11},
323     Pages = {6889-6896},
324     Publisher = {AIP},
325     Title = {The ice/water interface: A molecular dynamics simulation study},
326     Url = {http://link.aip.org/link/?JCP/89/6889/1},
327     Volume = {89},
328     Year = {1988},
329     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/89/6889/1},
330     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455363}}
331    
332     @article{Hayward01,
333     Author = {Jennifer A. Hayward and A. D. J. Haymet},
334     Date-Added = {2013-09-09 22:11:25 +0000},
335     Date-Modified = {2013-09-09 22:11:33 +0000},
336     Doi = {10.1063/1.1333680},
337     Journal = {The Journal of Chemical Physics},
338     Keywords = {ice; water; molecular dynamics method; interface phenomena; density; diffusion},
339     Number = {8},
340     Pages = {3713-3726},
341     Publisher = {AIP},
342     Title = {The ice/water interface: Molecular dynamics simulations of the basal, prism, {202-bar 1}, and {21-bar 1-bar 0} interfaces of ice Ih},
343     Url = {http://link.aip.org/link/?JCP/114/3713/1},
344     Volume = {114},
345     Year = {2001},
346     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/114/3713/1},
347     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1333680}}
348    
349     @article{Karim90,
350     Author = {Omar A. Karim and Paul A. Kay and A. D. J. Haymet},
351     Date-Added = {2013-09-09 22:10:33 +0000},
352     Date-Modified = {2013-09-09 22:10:40 +0000},
353     Doi = {10.1063/1.457730},
354     Journal = {The Journal of Chemical Physics},
355     Keywords = {ICE; WATER; INTERFACES; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS CALCULATIONS; INTERFACE STRUCTURE; SURFACE PROPERTIES; MOLECULAR ORIENTATION; DIFFUSION; DENSITY},
356     Number = {7},
357     Pages = {4634-4635},
358     Publisher = {AIP},
359     Title = {The ice/water interface: A molecular dynamics simulation using the simple point charge model},
360     Url = {http://link.aip.org/link/?JCP/92/4634/1},
361     Volume = {92},
362     Year = {1990},
363     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/92/4634/1},
364     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.457730}}
365    
366 gezelter 3954 @article{Hirsch04,
367     Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
368     Date-Added = {2013-09-09 18:46:26 +0000},
369     Date-Modified = {2013-09-09 18:47:19 +0000},
370     Doi = {10.1021/jp048434u},
371     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
372     Journal = {The Journal of Physical Chemistry B},
373     Number = {40},
374     Pages = {15856-15864},
375     Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
376     Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
377     Volume = {108},
378     Year = {2004},
379     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
380     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}
381    
382     @article{Laage11,
383     Author = {Laage, Damien and Stirnemann, Guillaume and Sterpone, Fabio and Rey, Rossend and Hynes, James T.},
384     Date-Added = {2013-09-09 18:43:55 +0000},
385     Date-Modified = {2013-09-09 18:44:03 +0000},
386     Doi = {10.1146/annurev.physchem.012809.103503},
387     Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.012809.103503},
388     Journal = {Annual Review of Physical Chemistry},
389     Note = {PMID: 21219140},
390     Number = {1},
391     Pages = {395-416},
392     Title = {Reorientation and Allied Dynamics in Water and Aqueous Solutions},
393     Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
394     Volume = {62},
395     Year = {2011},
396     Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
397     Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.012809.103503}}
398    
399     @article{PhysRevLett.70.2726,
400     Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
401     Date-Added = {2013-09-09 17:57:57 +0000},
402     Date-Modified = {2013-09-09 17:57:57 +0000},
403     Doi = {10.1103/PhysRevLett.70.2726},
404     Issue = {18},
405     Journal = {Phys. Rev. Lett.},
406     Month = {May},
407     Pages = {2726--2729},
408     Publisher = {American Physical Society},
409     Title = {Hydrodynamic boundary conditions and correlation functions of confined fluids},
410     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
411     Volume = {70},
412     Year = {1993},
413     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
414     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.70.2726}}
415    
416     @article{PhysRevE.49.3079,
417     Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
418     Date-Added = {2013-09-09 17:57:29 +0000},
419     Date-Modified = {2013-09-09 17:57:29 +0000},
420     Doi = {10.1103/PhysRevE.49.3079},
421     Issue = {4},
422     Journal = {Phys. Rev. E},
423     Month = {Apr},
424     Pages = {3079--3092},
425     Publisher = {American Physical Society},
426     Title = {Hydrodynamic boundary conditions, correlation functions, and Kubo relations for confined fluids},
427     Url = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
428     Volume = {49},
429     Year = {1994},
430     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
431     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.49.3079}}
432    
433     @article{Mundy1997305,
434     Author = {Christopher J. Mundy and Sundaram Balasubramanian and Michael L. Klein},
435     Date-Added = {2013-09-09 17:02:36 +0000},
436     Date-Modified = {2013-09-09 18:38:42 +0000},
437     Doi = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4},
438     Issn = {0378-4371},
439     Journal = {Physica A: Statistical Mechanics and its Applications},
440     Number = {1--2},
441     Pages = {305 - 314},
442     Title = {Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics},
443     Url = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
444     Volume = {240},
445     Year = {1997},
446     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
447     Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4}}
448    
449 gezelter 3951 @article{Bresme08,
450     Author = {Bresme, Fernando and Lervik, Anders and Bedeaux, Dick and Kjelstrup, Signe},
451     Date-Added = {2013-09-09 13:16:41 +0000},
452     Date-Modified = {2013-09-09 13:16:47 +0000},
453     Doi = {10.1103/PhysRevLett.101.020602},
454     Issue = {2},
455     Journal = {Phys. Rev. Lett.},
456     Month = {Jul},
457     Numpages = {4},
458     Pages = {020602},
459     Publisher = {American Physical Society},
460     Title = {Water Polarization under Thermal Gradients},
461     Url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
462     Volume = {101},
463     Year = {2008},
464     Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
465     Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.101.020602}}
466    
467     @article{Nada03,
468     Author = {Hiroki Nada and Jan P. J. M. van der Eerden},
469     Date-Added = {2013-09-09 13:15:08 +0000},
470     Date-Modified = {2013-09-09 13:15:17 +0000},
471     Doi = {10.1063/1.1562610},
472     Journal = {The Journal of Chemical Physics},
473     Keywords = {potential energy functions; ice; water; melting point; Monte Carlo methods; thermodynamic properties; liquid structure},
474     Number = {16},
475     Pages = {7401-7413},
476     Publisher = {AIP},
477     Title = {An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H[sub 2]O},
478     Url = {http://link.aip.org/link/?JCP/118/7401/1},
479     Volume = {118},
480     Year = {2003},
481     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/118/7401/1},
482     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1562610}}
483    
484     @article{Wierzbicki07,
485     Author = {Wierzbicki, Andrzej and Dalal, Pranav and Cheatham, Thomas E. and Knickelbein, Jared E. and Haymet, A. D. J. and Madura, Jeffry D.},
486     Date = {2007/09/01},
487     Date-Added = {2013-09-09 13:13:07 +0000},
488     Date-Modified = {2013-09-09 13:13:15 +0000},
489 gezelter 3954 Id = {S0006-3495(07)71405-4 DOI - 10.1529/biophysj.107.105189},
490 gezelter 3951 Isbn = {0006-3495},
491     Journal = {Biophysical journal},
492     Journal1 = {Biophysical journal},
493     Journal2 = {Biophys J},
494     Month = {09},
495     Number = {5},
496     Pages = {1442--1451},
497     Publisher = {Cell Press},
498     Title = {Antifreeze Proteins at the Ice/Water Interface: Three Calculated Discriminating Properties for Orientation of Type I Proteins},
499     Ty = {ABST},
500     Url = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054},
501     Volume = {93},
502     Year = {2007},
503     Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054}}
504    
505 gezelter 3945 @article{OOPSE,
506     Author = {Meineke, Matthew A. and Vardeman, Charles F. and Lin, Teng and Fennell, Christopher J. and Gezelter, J. Daniel},
507     Date-Added = {2013-09-03 20:42:45 +0000},
508     Date-Modified = {2013-09-03 20:42:45 +0000},
509     Doi = {10.1002/jcc.20161},
510     Issn = {1096-987X},
511     Journal = {Journal of Computational Chemistry},
512     Keywords = {OOPSE, molecular dynamics},
513     Number = {3},
514     Pages = {252--271},
515     Publisher = {Wiley Subscription Services, Inc., A Wiley Company},
516     Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
517     Url = {http://dx.doi.org/10.1002/jcc.20161},
518     Volume = {26},
519     Year = {2005},
520     Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20161}}
521    
522     @misc{openmd,
523     Author = {J. Daniel Gezelter and Joseph Michalka and Shenyu Kuang and James Marr and Kelsey Stocker and Chunlei Li and Charles F. Vardeman and Teng Lin and Christopher J. Fennell and Xiuquan Sun and Kyle Daily and Yang Zheng and Matthew A. Meineke},
524     Date-Added = {2013-09-03 20:42:37 +0000},
525     Date-Modified = {2013-09-03 20:42:37 +0000},
526     Howpublished = {Available at {\tt http://openmd.org}},
527     Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}
528    
529     @article{Buch:2008fk,
530     Abstract = {The physics of the ice crystal surface and its interaction with adsorbates are not only of fundamental interest but also of considerable importance to terrestrial and planetary chemistry. Yet the atomic-level structure of even the pristine ice surface at low temperature is still far from well understood. This computational study focuses on the pattern of dangling H and dangling O (lone pairs) atoms at the basal ice surface. Dangling atoms serve as binding sites for adsorbates capable of hydrogen- and electrostatic bonding. Extension of the well known orientational disorder (``proton disorder'') of bulk crystal ice to the surface would naturally suggest a disordered dangling atom pattern; however, extensive computer simulations employing two different empirical potentials indicate significant free energy preference for a striped phase with alternating rows of dangling H and dangling O atoms, as suggested long ago by Fletcher [Fletcher NH (1992) Philos Mag 66:109--115]. The presence of striped phase domains within the basal surface is consistent with the hitherto unexplained minor fractional peaks in the helium diffraction pattern observed 10 years ago. Compared with the disordered model, the striped model yields improved agreement between computations and experimental ppp-polarized sum frequency generation spectra.},
531     Author = {Buch, V. and Groenzin, H. and Li, I. and Shultz, M. J. and Tosatti, E.},
532     Date-Added = {2013-09-03 20:15:03 +0000},
533     Date-Modified = {2013-09-03 20:15:11 +0000},
534     Doi = {10.1073/pnas.0710129105},
535     Eprint = {http://www.pnas.org/content/105/16/5969.full.pdf+html},
536     Journal = {Proceedings of the National Academy of Sciences},
537     Number = {16},
538     Pages = {5969-5974},
539     Title = {Proton order in the ice crystal surface},
540     Url = {http://www.pnas.org/content/105/16/5969.abstract},
541     Volume = {105},
542     Year = {2008},
543     Bdsk-Url-1 = {http://www.pnas.org/content/105/16/5969.abstract},
544     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0710129105}}
545    
546     @article{Wilson08,
547     Author = {Wilson, P. W. and Haymet, A. D. J.},
548     Date-Added = {2013-09-03 20:09:39 +0000},
549 gezelter 3957 Date-Modified = {2013-09-09 22:14:12 +0000},
550 gezelter 3945 Doi = {10.1021/jp804047x},
551     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp804047x},
552     Journal = {The Journal of Physical Chemistry B},
553     Note = {PMID: 18720967},
554     Number = {37},
555     Pages = {11750-11755},
556 gezelter 3957 Title = {Workman - Reynolds Freezing Potential Measurements between Ice and Dilute Salt Solutions for Single Ice Crystal Faces},
557 gezelter 3945 Url = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
558     Volume = {112},
559     Year = {2008},
560     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
561     Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp804047x}}
562    
563     @article{Smith05,
564     Author = {E. J. Smith and T. Bryk and A. D. J. Haymet},
565     Date-Added = {2013-09-03 20:03:24 +0000},
566     Date-Modified = {2013-09-03 20:03:30 +0000},
567     Doi = {10.1063/1.1953578},
568     Eid = {034706},
569     Journal = {The Journal of Chemical Physics},
570     Keywords = {chlorine; sodium; ice; water; positive ions; negative ions; free energy; solvation; molecular dynamics method; interface phenomena; melting point},
571     Number = {3},
572     Numpages = {16},
573     Pages = {034706},
574     Publisher = {AIP},
575     Title = {Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl[sup -] and Na[sup +] in the ice/water interface},
576     Url = {http://link.aip.org/link/?JCP/123/034706/1},
577     Volume = {123},
578     Year = {2005},
579     Bdsk-Url-1 = {http://link.aip.org/link/?JCP/123/034706/1},
580     Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1953578}}
581    
582     @article{Sakai96,
583     Author = {Hideki Sakai},
584     Date-Added = {2013-09-03 20:01:26 +0000},
585     Date-Modified = {2013-09-03 20:01:36 +0000},
586     Doi = {http://dx.doi.org/10.1016/0039-6028(96)01033-3},
587     Issn = {0039-6028},
588     Journal = {Surface Science},
589     Keywords = {Surface melting},
590     Number = {3},
591     Pages = {387 - 392},
592     Title = {How does a slab-shaped solid melt?},
593     Url = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
594     Volume = {348},
595     Year = {1996},
596     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
597     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(96)01033-3}}
598    
599     @article{Sakai96B,
600     Author = {Hideki Sakai},
601     Date-Added = {2013-09-03 20:00:35 +0000},
602     Date-Modified = {2013-09-03 20:01:43 +0000},
603     Doi = {http://dx.doi.org/10.1016/0039-6028(95)01263-X},
604     Issn = {0039-6028},
605     Journal = {Surface Science},
606     Keywords = {Surface melting},
607     Number = {1--3},
608     Pages = {285 - 291},
609     Title = {Surface-induced melting of small particles},
610     Url = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
611     Volume = {351},
612     Year = {1996},
613     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
614     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)01263-X}}
615    
616     @article{Vanfleet95,
617     Author = {Richard R. Vanfleet and J.M. Mochel},
618     Date-Added = {2013-09-03 19:59:42 +0000},
619     Date-Modified = {2013-09-03 19:59:51 +0000},
620     Doi = {http://dx.doi.org/10.1016/0039-6028(95)00728-8},
621     Issn = {0039-6028},
622     Journal = {Surface Science},
623     Keywords = {Wetting},
624     Number = {1--2},
625     Pages = {40 - 50},
626     Title = {Thermodynamics of melting and freezing in small particles},
627     Url = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
628     Volume = {341},
629     Year = {1995},
630     Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
631     Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)00728-8}}
632    
633     @article{Granasy95,
634     Author = {Granasy, Laszlo},
635     Date-Added = {2013-09-03 19:58:11 +0000},
636     Date-Modified = {2013-09-03 19:58:23 +0000},
637     Doi = {10.1021/j100038a061},
638     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100038a061},
639     Journal = {The Journal of Physical Chemistry},
640     Number = {38},
641     Pages = {14182-14187},
642     Title = {Diffuse Interface Analysis of Ice Nucleation in Undercooled Water},
643     Url = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
644     Volume = {99},
645     Year = {1995},
646     Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
647     Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100038a061}}
648    
649     @article{Meister29012013,
650     Abstract = {Antifreeze proteins (AFPs) are specific proteins that are able to lower the freezing point of aqueous solutions relative to the melting point. Hyperactive AFPs, identified in insects, have an especially high ability to depress the freezing point by far exceeding the abilities of other AFPs. In previous studies, we postulated that the activity of AFPs can be attributed to two distinct molecular mechanisms: (i) short-range direct interaction of the protein surface with the growing ice face and (ii) long-range interaction by protein-induced water dynamics extending up to 20 {\AA} from the protein surface. In the present paper, we combine terahertz spectroscopy and molecular simulations to prove that long-range protein--water interactions make essential contributions to the high antifreeze activity of insect AFPs from the beetle Dendroides canadensis. We also support our hypothesis by studying the effect of the addition of the osmolyte sodium citrate.},
651     Author = {Meister, Konrad and Ebbinghaus, Simon and Xu, Yao and Duman, John G. and DeVries, Arthur and Gruebele, Martin and Leitner, David M. and Havenith, Martina},
652     Date-Added = {2013-09-03 19:22:18 +0000},
653     Date-Modified = {2013-09-03 19:22:18 +0000},
654     Doi = {10.1073/pnas.1214911110},
655     Eprint = {http://www.pnas.org/content/110/5/1617.full.pdf+html},
656     Journal = {Proceedings of the National Academy of Sciences},
657     Number = {5},
658     Pages = {1617-1622},
659     Title = {Long-range protein--water dynamics in hyperactive insect antifreeze proteins},
660     Url = {http://www.pnas.org/content/110/5/1617.abstract},
661     Volume = {110},
662     Year = {2013},
663     Bdsk-Url-1 = {http://www.pnas.org/content/110/5/1617.abstract},
664     Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.1214911110}}
665    
666 plouden 3942 @article{Nada05,
667     Author = {H. Nada and Y. Furukawa},
668     Date-Added = {2013-08-30 00:03:37 +0000},
669 gezelter 3945 Date-Modified = {2013-09-03 19:53:16 +0000},
670 plouden 3942 Journal = {Journal of Crystal Growth},
671     Pages = {242-256},
672 gezelter 3945 Title = {Anisotropy in growth kinetics at interfaces between proton-disordered hexagonal ice and water: A molecular dynamics study using the six-site model of \ce{H2O}},
673 plouden 3942 Volume = {283},
674     Year = {2005}}
675    
676 plouden 3924 @article{Bryk04,
677     Author = {T. Bryk and A. D. J. Haymet},
678     Date-Added = {2013-07-15 18:33:15 +0000},
679     Date-Modified = {2013-07-15 18:34:17 +0000},
680     Journal = {Journal of Molecular Liquids},
681     Pages = {47-50},
682     Title = {Charge separation at the ice/water interface: a molecular dynamics simulation study of solute ions at the ice basal plane},
683     Volume = {112},
684     Year = {2004}}
685 gezelter 3915
686 plouden 3924 @article{Rick03,
687     Author = {S. W. Rick and A. D. J. Haymet},
688     Date-Added = {2013-07-15 16:05:32 +0000},
689     Date-Modified = {2013-07-15 16:06:41 +0000},
690     Journal = {J. Chem. Phys.},
691     Number = {20},
692     Pages = {9291-9296},
693     Title = {Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations},
694     Volume = {118},
695     Year = {2003}}
696    
697 gezelter 3918 @article{Davidchack12,
698 plouden 3924 Author = {Davidchack, Ruslan L. and Handel, Richard and Anwar, Jamshed and Brukhno, Andrey V.},
699     Date-Added = {2013-07-11 21:25:47 +0000},
700     Date-Modified = {2013-07-11 21:34:56 +0000},
701     Doi = {10.1021/ct300193e},
702     Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300193e},
703 gezelter 3918 Journal = {Journal of Chemical Theory and Computation},
704 plouden 3924 Number = {7},
705     Pages = {2383-2390},
706     Title = {Ice Ih--Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions},
707     Url = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
708 gezelter 3918 Volume = {8},
709     Year = {2012},
710 plouden 3924 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
711     Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300193e}}
712 gezelter 3918
713 plouden 3924 @article{Armstrong13,
714     Author = {J. A. Armstrong and F. Bresme},
715     Date-Added = {2013-07-11 19:35:13 +0000},
716     Date-Modified = {2013-07-12 19:40:42 +0000},
717     Journal = {J. Chem. Phys.},
718     Pages = {014504},
719     Title = {Water polarization induced by thermal gradients: Te extended simple point charge model (SPC/E)},
720     Volume = {139},
721     Year = {2013}}
722    
723     @article{Smith93,
724     Author = {P. E. Smith and W F. van Gunsteren},
725     Date-Added = {2013-06-19 17:39:04 +0000},
726     Date-Modified = {2013-07-12 19:44:47 +0000},
727     Journal = {Chem. Phys. Letters},
728     Number = {4},
729     Pages = {315-318},
730     Title = {The viscosity of SPC and SPC/E water at 277 and 300 K},
731     Volume = {215},
732     Year = {1993}}
733    
734     @article{Gonzalez10,
735     Author = {M. A. Gonzalez and J. L. F. Abascal},
736     Date-Added = {2013-06-19 17:30:15 +0000},
737     Date-Modified = {2013-07-12 19:42:54 +0000},
738     Journal = {J. Chem. Phys.},
739     Pages = {096101-1},
740     Title = {The shear viscosity of rigid water models},
741     Volume = {132},
742     Year = {2010}}
743    
744     @article{Balasubramanian96,
745     Author = {S. Balasubramanian and C. J. Mundy and M. L. Klein},
746     Date-Added = {2013-06-19 17:28:24 +0000},
747     Date-Modified = {2013-07-12 19:41:03 +0000},
748     Journal = {J. Chem. Phys.},
749     Number = {24},
750     Pages = {11190-11195},
751     Title = {Shear viscosity of polar fluids: Molecular dynamics calculations of water},
752     Volume = {105},
753     Year = {1996}}
754    
755     @article{Guo01,
756     Author = {G. Guo and Y. Zhang},
757     Date-Added = {2013-06-19 17:27:08 +0000},
758     Date-Modified = {2013-07-12 19:43:00 +0000},
759 plouden 3898 Journal = {Molecular Physics},
760 plouden 3924 Number = {4},
761     Pages = {283-289},
762     Title = {Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water},
763     Volume = {99},
764     Year = {2001}}
765 plouden 3898
766 plouden 3924 @article{Hess02,
767     Author = {B. Hess},
768     Date-Added = {2013-06-19 17:19:04 +0000},
769     Date-Modified = {2013-06-19 17:20:27 +0000},
770     Journal = {J. Chem. Phys.},
771     Number = {1},
772     Pages = {209-217},
773     Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
774     Volume = {116},
775     Year = {2002}}
776 plouden 3898
777 plouden 3924 @article{Balasubramanian99,
778     Author = {S. Balasubramanian and C. J. Mundy},
779     Date-Added = {2013-06-13 16:47:33 +0000},
780     Date-Modified = {2013-07-12 19:41:12 +0000},
781     Journal = {Bull. Mater. Sci.},
782     Number = {5},
783     Pages = {873-876},
784     Title = {Calculation of friction coefficient of a solid-liquid interface via a non-equilibrium molecular dynamics simulation},
785     Volume = {22},
786     Year = {1999}}
787    
788 gezelter 3897 @article{Arbuckle02,
789 plouden 3924 Author = {B. W. Arbuckle and P. Clancy},
790     Date-Added = {2013-04-26 19:34:32 +0000},
791     Date-Modified = {2013-07-12 19:40:33 +0000},
792     Journal = {J. Chem. Phys.},
793     Number = {12},
794     Pages = {5090-5098},
795 gezelter 3897 Title = {Effects of the Ewald sum on the free energy of the extended simple point charge model for water},
796     Volume = {116},
797 plouden 3924 Year = {2002}}
798 gezelter 3897
799 plouden 3924 @article{Baez95,
800     Author = {L. A. Baez and P. Clancy},
801     Date-Added = {2013-04-17 20:31:40 +0000},
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