ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/iceWater/iceWater.bib
Revision: 3954
Committed: Mon Sep 9 18:48:22 2013 UTC (11 years, 10 months ago) by gezelter
File size: 34439 byte(s)
Log Message:
Nearing the end

File Contents

# Content
1 %% This BibTeX bibliography file was created using BibDesk.
2 %% http://bibdesk.sourceforge.net/
3
4
5 %% Created for Dan Gezelter at 2013-09-09 14:47:22 -0400
6
7
8 %% Saved with string encoding Unicode (UTF-8)
9
10
11
12 @article{Hirsch04,
13 Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
14 Date-Added = {2013-09-09 18:46:26 +0000},
15 Date-Modified = {2013-09-09 18:47:19 +0000},
16 Doi = {10.1021/jp048434u},
17 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
18 Journal = {The Journal of Physical Chemistry B},
19 Number = {40},
20 Pages = {15856-15864},
21 Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
22 Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
23 Volume = {108},
24 Year = {2004},
25 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
26 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}
27
28 @article{Laage11,
29 Author = {Laage, Damien and Stirnemann, Guillaume and Sterpone, Fabio and Rey, Rossend and Hynes, James T.},
30 Date-Added = {2013-09-09 18:43:55 +0000},
31 Date-Modified = {2013-09-09 18:44:03 +0000},
32 Doi = {10.1146/annurev.physchem.012809.103503},
33 Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.012809.103503},
34 Journal = {Annual Review of Physical Chemistry},
35 Note = {PMID: 21219140},
36 Number = {1},
37 Pages = {395-416},
38 Title = {Reorientation and Allied Dynamics in Water and Aqueous Solutions},
39 Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
40 Volume = {62},
41 Year = {2011},
42 Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
43 Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.012809.103503}}
44
45 @article{PhysRevLett.70.2726,
46 Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
47 Date-Added = {2013-09-09 17:57:57 +0000},
48 Date-Modified = {2013-09-09 17:57:57 +0000},
49 Doi = {10.1103/PhysRevLett.70.2726},
50 Issue = {18},
51 Journal = {Phys. Rev. Lett.},
52 Month = {May},
53 Pages = {2726--2729},
54 Publisher = {American Physical Society},
55 Title = {Hydrodynamic boundary conditions and correlation functions of confined fluids},
56 Url = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
57 Volume = {70},
58 Year = {1993},
59 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
60 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.70.2726}}
61
62 @article{PhysRevE.49.3079,
63 Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
64 Date-Added = {2013-09-09 17:57:29 +0000},
65 Date-Modified = {2013-09-09 17:57:29 +0000},
66 Doi = {10.1103/PhysRevE.49.3079},
67 Issue = {4},
68 Journal = {Phys. Rev. E},
69 Month = {Apr},
70 Pages = {3079--3092},
71 Publisher = {American Physical Society},
72 Title = {Hydrodynamic boundary conditions, correlation functions, and Kubo relations for confined fluids},
73 Url = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
74 Volume = {49},
75 Year = {1994},
76 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
77 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.49.3079}}
78
79 @article{Mundy1997305,
80 Author = {Christopher J. Mundy and Sundaram Balasubramanian and Michael L. Klein},
81 Date-Added = {2013-09-09 17:02:36 +0000},
82 Date-Modified = {2013-09-09 18:38:42 +0000},
83 Doi = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4},
84 Issn = {0378-4371},
85 Journal = {Physica A: Statistical Mechanics and its Applications},
86 Number = {1--2},
87 Pages = {305 - 314},
88 Title = {Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics},
89 Url = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
90 Volume = {240},
91 Year = {1997},
92 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
93 Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4}}
94
95 @article{Bresme08,
96 Author = {Bresme, Fernando and Lervik, Anders and Bedeaux, Dick and Kjelstrup, Signe},
97 Date-Added = {2013-09-09 13:16:41 +0000},
98 Date-Modified = {2013-09-09 13:16:47 +0000},
99 Doi = {10.1103/PhysRevLett.101.020602},
100 Issue = {2},
101 Journal = {Phys. Rev. Lett.},
102 Month = {Jul},
103 Numpages = {4},
104 Pages = {020602},
105 Publisher = {American Physical Society},
106 Title = {Water Polarization under Thermal Gradients},
107 Url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
108 Volume = {101},
109 Year = {2008},
110 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
111 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.101.020602}}
112
113 @article{Nada03,
114 Author = {Hiroki Nada and Jan P. J. M. van der Eerden},
115 Date-Added = {2013-09-09 13:15:08 +0000},
116 Date-Modified = {2013-09-09 13:15:17 +0000},
117 Doi = {10.1063/1.1562610},
118 Journal = {The Journal of Chemical Physics},
119 Keywords = {potential energy functions; ice; water; melting point; Monte Carlo methods; thermodynamic properties; liquid structure},
120 Number = {16},
121 Pages = {7401-7413},
122 Publisher = {AIP},
123 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},
124 Url = {http://link.aip.org/link/?JCP/118/7401/1},
125 Volume = {118},
126 Year = {2003},
127 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/118/7401/1},
128 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1562610}}
129
130 @article{Wierzbicki07,
131 Author = {Wierzbicki, Andrzej and Dalal, Pranav and Cheatham, Thomas E. and Knickelbein, Jared E. and Haymet, A. D. J. and Madura, Jeffry D.},
132 Date = {2007/09/01},
133 Date-Added = {2013-09-09 13:13:07 +0000},
134 Date-Modified = {2013-09-09 13:13:15 +0000},
135 Id = {S0006-3495(07)71405-4 DOI - 10.1529/biophysj.107.105189},
136 Isbn = {0006-3495},
137 Journal = {Biophysical journal},
138 Journal1 = {Biophysical journal},
139 Journal2 = {Biophys J},
140 Month = {09},
141 Number = {5},
142 Pages = {1442--1451},
143 Publisher = {Cell Press},
144 Title = {Antifreeze Proteins at the Ice/Water Interface: Three Calculated Discriminating Properties for Orientation of Type I Proteins},
145 Ty = {ABST},
146 Url = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054},
147 Volume = {93},
148 Year = {2007},
149 Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054}}
150
151 @article{Pit99,
152 Author = {Pit, Remmelt and Hervet, Hubert and L{\'e}ger, Liliane},
153 Booktitle = {Tribology Letters},
154 Da = {1999/09/01},
155 Date-Added = {2013-09-09 13:10:25 +0000},
156 Date-Modified = {2013-09-09 13:10:42 +0000},
157 Doi = {10.1023/A:1019161101812},
158 Isbn = {1023-8883},
159 J2 = {Tribology Letters},
160 Keywords = {slip; lubrication; friction; lyophobic; liquid--solid interface},
161 La = {English},
162 Number = {2-3},
163 Pages = {147-152},
164 Publisher = {Kluwer Academic Publishers-Plenum Publishers},
165 Title = {Friction and slip of a simple liquid at a solid surface},
166 Ty = {JOUR},
167 Url = {http://dx.doi.org/10.1023/A%3A1019161101812},
168 Volume = {7},
169 Year = {1999},
170 Bdsk-Url-1 = {http://dx.doi.org/10.1023/A%3A1019161101812},
171 Bdsk-Url-2 = {http://dx.doi.org/10.1023/A:1019161101812}}
172
173 @article{OOPSE,
174 Author = {Meineke, Matthew A. and Vardeman, Charles F. and Lin, Teng and Fennell, Christopher J. and Gezelter, J. Daniel},
175 Date-Added = {2013-09-03 20:42:45 +0000},
176 Date-Modified = {2013-09-03 20:42:45 +0000},
177 Doi = {10.1002/jcc.20161},
178 Issn = {1096-987X},
179 Journal = {Journal of Computational Chemistry},
180 Keywords = {OOPSE, molecular dynamics},
181 Number = {3},
182 Pages = {252--271},
183 Publisher = {Wiley Subscription Services, Inc., A Wiley Company},
184 Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
185 Url = {http://dx.doi.org/10.1002/jcc.20161},
186 Volume = {26},
187 Year = {2005},
188 Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20161}}
189
190 @article{Ewald,
191 Author = {C. J. Fennell and J. D. Gezelter},
192 Date-Added = {2013-09-03 20:42:37 +0000},
193 Date-Modified = {2013-09-03 20:42:37 +0000},
194 Journal = {J. Chem. Phys.},
195 Keywords = {Ewald and OpenMD},
196 Month = {June},
197 Pages = {234104},
198 Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
199 Volume = {124},
200 Year = {2006}}
201
202 @misc{openmd,
203 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},
204 Date-Added = {2013-09-03 20:42:37 +0000},
205 Date-Modified = {2013-09-03 20:42:37 +0000},
206 Howpublished = {Available at {\tt http://openmd.org}},
207 Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}
208
209 @article{Buch:2008fk,
210 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.},
211 Author = {Buch, V. and Groenzin, H. and Li, I. and Shultz, M. J. and Tosatti, E.},
212 Date-Added = {2013-09-03 20:15:03 +0000},
213 Date-Modified = {2013-09-03 20:15:11 +0000},
214 Doi = {10.1073/pnas.0710129105},
215 Eprint = {http://www.pnas.org/content/105/16/5969.full.pdf+html},
216 Journal = {Proceedings of the National Academy of Sciences},
217 Number = {16},
218 Pages = {5969-5974},
219 Title = {Proton order in the ice crystal surface},
220 Url = {http://www.pnas.org/content/105/16/5969.abstract},
221 Volume = {105},
222 Year = {2008},
223 Bdsk-Url-1 = {http://www.pnas.org/content/105/16/5969.abstract},
224 Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0710129105}}
225
226 @article{Wilson08,
227 Author = {Wilson, P. W. and Haymet, A. D. J.},
228 Date-Added = {2013-09-03 20:09:39 +0000},
229 Date-Modified = {2013-09-03 20:09:47 +0000},
230 Doi = {10.1021/jp804047x},
231 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp804047x},
232 Journal = {The Journal of Physical Chemistry B},
233 Note = {PMID: 18720967},
234 Number = {37},
235 Pages = {11750-11755},
236 Title = {Workman−Reynolds Freezing Potential Measurements between Ice and Dilute Salt Solutions for Single Ice Crystal Faces},
237 Url = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
238 Volume = {112},
239 Year = {2008},
240 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
241 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp804047x}}
242
243 @article{Nada12,
244 Author = {Nada, Hiroki and Furukawa, Yoshinori},
245 Date = {2012/07//print},
246 Date-Added = {2013-09-03 20:08:08 +0000},
247 Date-Modified = {2013-09-03 20:08:14 +0000},
248 Isbn = {0032-3896},
249 Journal = {Polym J},
250 Month = {07},
251 Number = {7},
252 Pages = {690--698},
253 Publisher = {The Society of Polymer Science, Japan},
254 Title = {Antifreeze proteins: computer simulation studies on the mechanism of ice growth inhibition},
255 Ty = {JOUR},
256 Url = {http://dx.doi.org/10.1038/pj.2012.13},
257 Volume = {44},
258 Year = {2012},
259 Bdsk-Url-1 = {http://dx.doi.org/10.1038/pj.2012.13}}
260
261 @article{Smith05,
262 Author = {E. J. Smith and T. Bryk and A. D. J. Haymet},
263 Date-Added = {2013-09-03 20:03:24 +0000},
264 Date-Modified = {2013-09-03 20:03:30 +0000},
265 Doi = {10.1063/1.1953578},
266 Eid = {034706},
267 Journal = {The Journal of Chemical Physics},
268 Keywords = {chlorine; sodium; ice; water; positive ions; negative ions; free energy; solvation; molecular dynamics method; interface phenomena; melting point},
269 Number = {3},
270 Numpages = {16},
271 Pages = {034706},
272 Publisher = {AIP},
273 Title = {Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl[sup -] and Na[sup +] in the ice/water interface},
274 Url = {http://link.aip.org/link/?JCP/123/034706/1},
275 Volume = {123},
276 Year = {2005},
277 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/123/034706/1},
278 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1953578}}
279
280 @article{Chapsky97,
281 Author = {Chapsky, Lars and Rubinsky, Boris},
282 Date = {1997/07/21},
283 Date-Added = {2013-09-03 20:02:20 +0000},
284 Date-Modified = {2013-09-03 20:02:28 +0000},
285 Id = {S0014-5793(97)00787-4},
286 Isbn = {0014-5793},
287 Journal = {FEBS letters},
288 Journal1 = {FEBS letters},
289 Journal2 = {FEBS Lett},
290 Keywords = {Antifreeze proteins; Protein adsorption; Temperature gradient thermometry; Ice},
291 Month = {07},
292 Number = {1},
293 Pages = {241--244},
294 Publisher = {Elsevier Science B.V.},
295 Title = {Kinetics of antifreeze protein-induced ice growth inhibition},
296 Ty = {ABST},
297 Url = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true},
298 Volume = {412},
299 Year = {1997},
300 Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true}}
301
302 @article{Sakai96,
303 Author = {Hideki Sakai},
304 Date-Added = {2013-09-03 20:01:26 +0000},
305 Date-Modified = {2013-09-03 20:01:36 +0000},
306 Doi = {http://dx.doi.org/10.1016/0039-6028(96)01033-3},
307 Issn = {0039-6028},
308 Journal = {Surface Science},
309 Keywords = {Surface melting},
310 Number = {3},
311 Pages = {387 - 392},
312 Title = {How does a slab-shaped solid melt?},
313 Url = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
314 Volume = {348},
315 Year = {1996},
316 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
317 Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(96)01033-3}}
318
319 @article{Sakai96B,
320 Author = {Hideki Sakai},
321 Date-Added = {2013-09-03 20:00:35 +0000},
322 Date-Modified = {2013-09-03 20:01:43 +0000},
323 Doi = {http://dx.doi.org/10.1016/0039-6028(95)01263-X},
324 Issn = {0039-6028},
325 Journal = {Surface Science},
326 Keywords = {Surface melting},
327 Number = {1--3},
328 Pages = {285 - 291},
329 Title = {Surface-induced melting of small particles},
330 Url = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
331 Volume = {351},
332 Year = {1996},
333 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
334 Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)01263-X}}
335
336 @article{Vanfleet95,
337 Author = {Richard R. Vanfleet and J.M. Mochel},
338 Date-Added = {2013-09-03 19:59:42 +0000},
339 Date-Modified = {2013-09-03 19:59:51 +0000},
340 Doi = {http://dx.doi.org/10.1016/0039-6028(95)00728-8},
341 Issn = {0039-6028},
342 Journal = {Surface Science},
343 Keywords = {Wetting},
344 Number = {1--2},
345 Pages = {40 - 50},
346 Title = {Thermodynamics of melting and freezing in small particles},
347 Url = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
348 Volume = {341},
349 Year = {1995},
350 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
351 Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)00728-8}}
352
353 @article{Granasy95,
354 Author = {Granasy, Laszlo},
355 Date-Added = {2013-09-03 19:58:11 +0000},
356 Date-Modified = {2013-09-03 19:58:23 +0000},
357 Doi = {10.1021/j100038a061},
358 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100038a061},
359 Journal = {The Journal of Physical Chemistry},
360 Number = {38},
361 Pages = {14182-14187},
362 Title = {Diffuse Interface Analysis of Ice Nucleation in Undercooled Water},
363 Url = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
364 Volume = {99},
365 Year = {1995},
366 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
367 Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100038a061}}
368
369 @article{Han92,
370 Author = {Han, K. and Hale, B. N.},
371 Date-Added = {2013-09-03 19:57:15 +0000},
372 Date-Modified = {2013-09-03 19:57:24 +0000},
373 Doi = {10.1103/PhysRevB.45.29},
374 Issue = {1},
375 Journal = {Phys. Rev. B},
376 Month = {Jan},
377 Pages = {29--35},
378 Publisher = {American Physical Society},
379 Title = {Monte Carlo study of a simple model bulk-ice-Ih system: \textit{P} - \textit{T} melting behavior at constant volume},
380 Url = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
381 Volume = {45},
382 Year = {1992},
383 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
384 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.45.29}}
385
386 @article{Duman:2001qy,
387 Author = {Duman, J. G.},
388 Date-Added = {2013-09-03 19:23:31 +0000},
389 Date-Modified = {2013-09-03 19:23:31 +0000},
390 Isi = {Isi:000168071900015},
391 Issn = {0066-4278},
392 Journal = {Ann. Rev. Physiology},
393 Pages = {327--357},
394 Publication-Type = {J},
395 Title = {Antifreeze and Ice Nucleator Proteins in Terrestrial Arthropods},
396 Volume = {63},
397 Year = {2001}}
398
399 @article{Meister29012013,
400 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.},
401 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},
402 Date-Added = {2013-09-03 19:22:18 +0000},
403 Date-Modified = {2013-09-03 19:22:18 +0000},
404 Doi = {10.1073/pnas.1214911110},
405 Eprint = {http://www.pnas.org/content/110/5/1617.full.pdf+html},
406 Journal = {Proceedings of the National Academy of Sciences},
407 Number = {5},
408 Pages = {1617-1622},
409 Title = {Long-range protein--water dynamics in hyperactive insect antifreeze proteins},
410 Url = {http://www.pnas.org/content/110/5/1617.abstract},
411 Volume = {110},
412 Year = {2013},
413 Bdsk-Url-1 = {http://www.pnas.org/content/110/5/1617.abstract},
414 Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.1214911110}}
415
416 @article{Nada05,
417 Author = {H. Nada and Y. Furukawa},
418 Date-Added = {2013-08-30 00:03:37 +0000},
419 Date-Modified = {2013-09-03 19:53:16 +0000},
420 Journal = {Journal of Crystal Growth},
421 Pages = {242-256},
422 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}},
423 Volume = {283},
424 Year = {2005}}
425
426 @article{Laage08,
427 Author = {D. Laage and J. T. Hynes},
428 Date-Added = {2013-08-25 18:29:26 +0000},
429 Date-Modified = {2013-08-25 18:30:32 +0000},
430 Journal = {J. Chem. Phys. B},
431 Pages = {14230-14242},
432 Title = {On the Molecular Mechanism of Water Reorientation},
433 Volume = {112},
434 Year = {2008}}
435
436 @article{Furse08,
437 Author = {K. E. Furse and S. A. Corcelli},
438 Date-Added = {2013-08-25 18:26:35 +0000},
439 Date-Modified = {2013-08-25 18:27:51 +0000},
440 Journal = {JACS},
441 Pages = {13103-13109},
442 Title = {The Dynamics of Water at DNA Interfaces: Computational Studies of Hoechst 33258 Bound to DNA},
443 Volume = {130},
444 Year = {2008}}
445
446 @article{Bryk04,
447 Author = {T. Bryk and A. D. J. Haymet},
448 Date-Added = {2013-07-15 18:33:15 +0000},
449 Date-Modified = {2013-07-15 18:34:17 +0000},
450 Journal = {Journal of Molecular Liquids},
451 Pages = {47-50},
452 Title = {Charge separation at the ice/water interface: a molecular dynamics simulation study of solute ions at the ice basal plane},
453 Volume = {112},
454 Year = {2004}}
455
456 @article{Wilson10,
457 Author = {P. W. Wilson and A. D. J. Haymet},
458 Date-Added = {2013-07-15 18:25:02 +0000},
459 Date-Modified = {2013-07-15 18:26:04 +0000},
460 Journal = {J. Phys. Chem.},
461 Pages = {12585},
462 Title = {Effect of Ice Growth on the Measured WOrkman-Reynolds Freezing Potential between Ice and Dilute NaCl Soltutions},
463 Volume = {114},
464 Year = {2010}}
465
466 @article{Rick03,
467 Author = {S. W. Rick and A. D. J. Haymet},
468 Date-Added = {2013-07-15 16:05:32 +0000},
469 Date-Modified = {2013-07-15 16:06:41 +0000},
470 Journal = {J. Chem. Phys.},
471 Number = {20},
472 Pages = {9291-9296},
473 Title = {Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations},
474 Volume = {118},
475 Year = {2003}}
476
477 @article{Davidchack12,
478 Author = {Davidchack, Ruslan L. and Handel, Richard and Anwar, Jamshed and Brukhno, Andrey V.},
479 Date-Added = {2013-07-11 21:25:47 +0000},
480 Date-Modified = {2013-07-11 21:34:56 +0000},
481 Doi = {10.1021/ct300193e},
482 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300193e},
483 Journal = {Journal of Chemical Theory and Computation},
484 Number = {7},
485 Pages = {2383-2390},
486 Title = {Ice Ih--Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions},
487 Url = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
488 Volume = {8},
489 Year = {2012},
490 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
491 Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300193e}}
492
493 @article{Armstrong13,
494 Author = {J. A. Armstrong and F. Bresme},
495 Date-Added = {2013-07-11 19:35:13 +0000},
496 Date-Modified = {2013-07-12 19:40:42 +0000},
497 Journal = {J. Chem. Phys.},
498 Pages = {014504},
499 Title = {Water polarization induced by thermal gradients: Te extended simple point charge model (SPC/E)},
500 Volume = {139},
501 Year = {2013}}
502
503 @article{Smith93,
504 Author = {P. E. Smith and W F. van Gunsteren},
505 Date-Added = {2013-06-19 17:39:04 +0000},
506 Date-Modified = {2013-07-12 19:44:47 +0000},
507 Journal = {Chem. Phys. Letters},
508 Number = {4},
509 Pages = {315-318},
510 Title = {The viscosity of SPC and SPC/E water at 277 and 300 K},
511 Volume = {215},
512 Year = {1993}}
513
514 @article{Gonzalez10,
515 Author = {M. A. Gonzalez and J. L. F. Abascal},
516 Date-Added = {2013-06-19 17:30:15 +0000},
517 Date-Modified = {2013-07-12 19:42:54 +0000},
518 Journal = {J. Chem. Phys.},
519 Pages = {096101-1},
520 Title = {The shear viscosity of rigid water models},
521 Volume = {132},
522 Year = {2010}}
523
524 @article{Balasubramanian96,
525 Author = {S. Balasubramanian and C. J. Mundy and M. L. Klein},
526 Date-Added = {2013-06-19 17:28:24 +0000},
527 Date-Modified = {2013-07-12 19:41:03 +0000},
528 Journal = {J. Chem. Phys.},
529 Number = {24},
530 Pages = {11190-11195},
531 Title = {Shear viscosity of polar fluids: Molecular dynamics calculations of water},
532 Volume = {105},
533 Year = {1996}}
534
535 @article{Guo01,
536 Author = {G. Guo and Y. Zhang},
537 Date-Added = {2013-06-19 17:27:08 +0000},
538 Date-Modified = {2013-07-12 19:43:00 +0000},
539 Journal = {Molecular Physics},
540 Number = {4},
541 Pages = {283-289},
542 Title = {Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water},
543 Volume = {99},
544 Year = {2001}}
545
546 @article{Hess02,
547 Author = {B. Hess},
548 Date-Added = {2013-06-19 17:19:04 +0000},
549 Date-Modified = {2013-06-19 17:20:27 +0000},
550 Journal = {J. Chem. Phys.},
551 Number = {1},
552 Pages = {209-217},
553 Title = {Determining the shear viscosity of model liquids from molecular dynamics simulations},
554 Volume = {116},
555 Year = {2002}}
556
557 @article{Balasubramanian99,
558 Author = {S. Balasubramanian and C. J. Mundy},
559 Date-Added = {2013-06-13 16:47:33 +0000},
560 Date-Modified = {2013-07-12 19:41:12 +0000},
561 Journal = {Bull. Mater. Sci.},
562 Number = {5},
563 Pages = {873-876},
564 Title = {Calculation of friction coefficient of a solid-liquid interface via a non-equilibrium molecular dynamics simulation},
565 Volume = {22},
566 Year = {1999}}
567
568 @article{Arbuckle02,
569 Author = {B. W. Arbuckle and P. Clancy},
570 Date-Added = {2013-04-26 19:34:32 +0000},
571 Date-Modified = {2013-07-12 19:40:33 +0000},
572 Journal = {J. Chem. Phys.},
573 Number = {12},
574 Pages = {5090-5098},
575 Title = {Effects of the Ewald sum on the free energy of the extended simple point charge model for water},
576 Volume = {116},
577 Year = {2002}}
578
579 @article{Baez95,
580 Author = {L. A. Baez and P. Clancy},
581 Date-Added = {2013-04-17 20:31:40 +0000},
582 Date-Modified = {2013-07-12 19:40:50 +0000},
583 Journal = {J. Chem. Phys.},
584 Number = {22},
585 Pages = {9744-9755},
586 Title = {Phase equilibria in extended simple point charge ice-water systems},
587 Volume = {103},
588 Year = {1995}}
589
590 @article{Nada95,
591 Author = {H. Nada and Y. Furukawa},
592 Date-Added = {2013-04-17 18:46:57 +0000},
593 Date-Modified = {2013-07-12 19:44:26 +0000},
594 Journal = {Jpn. J. Appl. Phys.},
595 Pages = {583-588},
596 Title = {Anisotropic Properties of Ice/Water Interface: A Molecular Dynamics Study},
597 Volume = {34},
598 Year = {1995}}
599
600 @article{Nada00,
601 Author = {H. Nada and Y. Furukawa},
602 Date-Added = {2013-04-17 18:43:16 +0000},
603 Date-Modified = {2013-07-12 19:44:13 +0000},
604 Journal = {Surface Science},
605 Pages = {1-16},
606 Title = {Anisotropy in structural transitions between basal and prismatic faces of ice studied by molecular dynamics simulation},
607 Volume = {446},
608 Year = {2000}}
609
610 @article{Bryk02,
611 Author = {T. Bryk and A. D. J. Haymet},
612 Date-Added = {2013-04-12 18:10:25 +0000},
613 Date-Modified = {2013-07-12 19:41:58 +0000},
614 Journal = {J. Chem. Phys.},
615 Number = {22},
616 Pages = {10258-10268},
617 Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
618 Volume = {117},
619 Year = {2002}}
620
621 @article{Hayward02,
622 Author = {J. A. Hayward and A. D. J. Haymet},
623 Date-Added = {2013-04-10 20:51:16 +0000},
624 Date-Modified = {2013-07-12 19:43:12 +0000},
625 Journal = {Phys. Chem. Chem. Phys.},
626 Pages = {3712-3719},
627 Title = {The ice/water interface: orientational order parameters for the basal, prism, {2021}, and {2110} interfaces of ice Ih},
628 Volume = {4},
629 Year = {2002}}
630
631 @article{Rick01,
632 Author = {S. W. Rick},
633 Date-Added = {2013-04-10 20:46:33 +0000},
634 Date-Modified = {2013-04-10 20:47:32 +0000},
635 Journal = {J. Chem. Phys.},
636 Number = {5},
637 Pages = {2276-2283},
638 Title = {Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model},
639 Volume = {114},
640 Year = {2001}}
641
642 @article{Hayward01,
643 Author = {J. A. Hayward and A. D. J. Haymet},
644 Date-Added = {2013-04-10 19:52:17 +0000},
645 Date-Modified = {2013-07-12 19:43:07 +0000},
646 Journal = {J. Chem. Phys.},
647 Number = {8},
648 Pages = {3713-3726},
649 Title = {The ice/water interface: Molecular dynamics simulations of the basal, prism, {2021}, and {2110} interfaces of ice 1h},
650 Volume = {114},
651 Year = {2001}}
652
653 @article{Beaglehole93,
654 Author = {D. Beaglehole and P. Wilson},
655 Date-Added = {2013-01-25 22:22:46 +0000},
656 Date-Modified = {2013-07-12 19:41:37 +0000},
657 Journal = {J. Phys. Chem.},
658 Pages = {11053-11055},
659 Title = {Thickness and Anisotropy of the Ice-Water Interface},
660 Volume = {97},
661 Year = {1993}}
662
663 @article{Barnaal67,
664 Author = {D. E. Barnaal and I. J. Lowe},
665 Date-Added = {2013-01-25 22:17:46 +0000},
666 Date-Modified = {2013-07-12 19:41:19 +0000},
667 Journal = {J. Chem. Phys.},
668 Number = {12},
669 Pages = {4800- 4809},
670 Title = {Experimental Free-Induction-Decay Shapes and Theoretical Second Moments for Hydrogen in Hexagonal Ice},
671 Volume = {46},
672 Year = {1967}}
673
674 @article{Peterson57,
675 Author = {S. W. Peterson and H. A. Levy},
676 Date-Added = {2013-01-25 22:16:38 +0000},
677 Date-Modified = {2013-07-12 19:44:32 +0000},
678 Journal = {Acta Cryst.},
679 Pages = {70-76},
680 Title = {A Single-Crystal Neutron Diffraction Study of Heavy Ice},
681 Volume = {10},
682 Year = {1957}}
683
684 @article{Huler76,
685 Author = {E. Huler and A. Zunger},
686 Date-Added = {2013-01-25 22:12:37 +0000},
687 Date-Modified = {2013-07-12 19:43:25 +0000},
688 Journal = {J. Chem. Phys.},
689 Pages = {433-440},
690 Title = {Calculation of the Equilibrium Configuration and Intermolecular Frequencies of Water Dimers and Hexagonal Ice},
691 Volume = {13},
692 Year = {1976}}
693
694 @article{Weber83,
695 Author = {T. A. Weber and F. H. Stillinger},
696 Date-Added = {2013-01-25 22:08:55 +0000},
697 Date-Modified = {2013-07-12 19:45:05 +0000},
698 Journal = {J. Phys. Chem.},
699 Pages = {4277-4281},
700 Title = {Molecular Dynamics Study of Ice Crystallite Melting},
701 Volume = {87},
702 Year = {1983}}
703
704 @article{Rahman72,
705 Author = {A. Rahman and F. H. Stillinger},
706 Date-Added = {2013-01-25 22:07:43 +0000},
707 Date-Modified = {2013-07-12 19:44:37 +0000},
708 Journal = {J. Chem. Phys.},
709 Number = {9},
710 Pages = {4009-4017},
711 Title = {Proton Distribution in Ice and the Kirkwood Correlation Factor},
712 Volume = {57},
713 Year = {1972}}
714
715 @article{Santry72,
716 Author = {D. P. Santry},
717 Date-Added = {2013-01-25 22:05:34 +0000},
718 Date-Modified = {2013-01-25 22:12:17 +0000},
719 Journal = {JACS},
720 Pages = {8311-8316},
721 Title = {Molecular Orbital Studies on Hexagonal Ice},
722 Volume = {94},
723 Year = {1972}}
724
725 @article{Townsend83,
726 Author = {M. Townsend and S. A. Rice},
727 Date-Added = {2013-01-25 22:04:31 +0000},
728 Date-Modified = {2013-07-12 19:44:52 +0000},
729 Journal = {J. Chem. Phys.},
730 Pages = {2496-2498},
731 Title = {A test of an effective pair potential for liquid water},
732 Volume = {79},
733 Year = {1983}}
734
735 @article{Deutsch83,
736 Author = {P. W. Deutsch and B. N. Hale and R. C. Ward and D. A. Reago Jr.},
737 Date-Added = {2013-01-25 22:01:53 +0000},
738 Date-Modified = {2013-07-12 19:42:29 +0000},
739 Journal = {J. Phys. Chem.},
740 Pages = {4309-4311},
741 Title = {Theoretical Studies of the Surface of a Model Bulk Ice Ih near 300 K Using a Central Force Potential Model},
742 Volume = {87},
743 Year = {1983}}
744
745 @article{Davidson84,
746 Author = {E. R. Davidson and K. Morokuma},
747 Date-Added = {2013-01-25 22:00:42 +0000},
748 Date-Modified = {2013-07-12 19:42:16 +0000},
749 Journal = {J. Chem. Phys.},
750 Pages = {3741-3742},
751 Title = {A proposed antiferroelectric structure for proton ordered ice Ih},
752 Volume = {81},
753 Year = {1984}}
754
755 @article{Cota77,
756 Author = {E. Cota and W. G. Hoover},
757 Date-Added = {2013-01-25 21:59:33 +0000},
758 Date-Modified = {2013-07-12 19:40:13 +0000},
759 Journal = {J. Chem. Phys.},
760 Number = {8},
761 Pages = {3839},
762 Title = {Computer simulation of hexagonal ice},
763 Volume = {67},
764 Year = {1977}}
765
766 @article{Gay02,
767 Author = {S. C. Gay and E. J. Smith and A. D. J. Haymet},
768 Date-Added = {2013-01-25 21:57:19 +0000},
769 Date-Modified = {2013-07-12 19:42:48 +0000},
770 Journal = {J. Chem. Phys.},
771 Number = {20},
772 Pages = {8876-8880},
773 Title = {Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water},
774 Volume = {116},
775 Year = {2002}}
776
777 @article{Karim90,
778 Author = {O. A. Karim and A. D. J. Haymet},
779 Date-Added = {2013-01-25 21:55:59 +0000},
780 Date-Modified = {2013-07-12 19:43:44 +0000},
781 Journal = {J. Chem. Phys.},
782 Pages = {4634},
783 Title = {The ice/water interface: A molecular dynamics simulation using the simple point charge model},
784 Volume = {92},
785 Year = {1990}}
786
787 @article{Karim88,
788 Author = {O. A. Karim and A. D. J. Haymet},
789 Date-Added = {2013-01-25 21:53:57 +0000},
790 Date-Modified = {2013-07-12 19:43:37 +0000},
791 Journal = {J. Chem. Phys.},
792 Pages = {6889},
793 Title = {The ice/water interface: A molecular dynamics simulation study},
794 Volume = {11},
795 Year = {1988}}
796
797 @article{Karim87,
798 Author = {O. A. Karim and A. D. J. Haymet},
799 Date-Added = {2013-01-25 21:52:35 +0000},
800 Date-Modified = {2013-07-12 19:43:31 +0000},
801 Journal = {Chem. Phys. Letters},
802 Number = {6},
803 Pages = {531-534},
804 Title = {The Ice/Water Interface},
805 Volume = {138},
806 Year = {1987}}
807
808 @article{Batista01,
809 Author = {E. R. Batista and H. Jonsson},
810 Date-Added = {2013-01-25 21:50:07 +0000},
811 Date-Modified = {2013-07-12 19:41:28 +0000},
812 Journal = {Computational Materials Science},
813 Pages = {325-336},
814 Title = {Diffusion and Island formation of the ice Ih basal plane surface},
815 Volume = {20},
816 Year = {2001}}
817
818 @article{Campo10,
819 Author = {M. G. Campo},
820 Date-Added = {2013-01-25 21:48:02 +0000},
821 Date-Modified = {2013-01-25 21:48:44 +0000},
822 Journal = {Papers in Physics},
823 Pages = {020001},
824 Title = {Structural and dynamic properties of SPC/E water},
825 Volume = {2},
826 Year = {2010}}
827
828 @article{Vega05,
829 Author = {C. Vega and E. Sanz and J. L. F. Abascal},
830 Date-Added = {2013-01-25 21:44:43 +0000},
831 Date-Modified = {2013-07-12 19:44:59 +0000},
832 Journal = {J. Chem. Phys.},
833 Pages = {114507},
834 Title = {The melting temperature of the most common models of water},
835 Volume = {122},
836 Year = {2005}}
837
838 @article{Kumar09,
839 Author = {P. Kumar and S. V. Buldyrev and H. E. Stanley},
840 Date-Added = {2013-01-25 21:42:09 +0000},
841 Date-Modified = {2013-07-12 19:44:04 +0000},
842 Journal = {PNAS},
843 Number = {52},
844 Pages = {22130-22134},
845 Title = {A tetrahedral entropy for water},
846 Volume = {106},
847 Year = {2009}}
848
849 @article{Errington01,
850 Author = {J. R. Errington and P. G. Debenedetti},
851 Date-Added = {2013-01-25 21:40:29 +0000},
852 Date-Modified = {2013-07-12 19:42:36 +0000},
853 Journal = {Nature},
854 Pages = {318-321},
855 Title = {Relationship between structural order and the anomalies of liquid water},
856 Volume = {409},
857 Year = {2001}}
858
859 @article{Chau98,
860 Author = {P. L. Chau and A. J. Hardwick},
861 Date-Added = {2013-01-25 21:39:31 +0000},
862 Date-Modified = {2013-07-12 19:42:07 +0000},
863 Journal = {Molecular Physics},
864 Number = {3},
865 Pages = {511-518},
866 Title = {A new order parameter for tetrahedral configurations},
867 Volume = {93},
868 Year = {1998}}
869
870 @article{Kuang12,
871 Author = {S. Kuang and J. D. Gezelter},
872 Date-Added = {2013-01-25 21:35:01 +0000},
873 Date-Modified = {2013-07-12 19:43:55 +0000},
874 Journal = {Molecular Physics},
875 Pages = {691-701},
876 Title = {Velocity shearing and scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients},
877 Volume = {110},
878 Year = {2012}}
879
880 @article{Kuang10,
881 Author = {S. Kuang and J. D. Gezelter},
882 Date-Added = {2013-01-25 21:27:09 +0000},
883 Date-Modified = {2013-07-12 19:43:49 +0000},
884 Journal = {J. Chem. Phys.},
885 Pages = {164101},
886 Title = {A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity},
887 Volume = {133},
888 Year = {2010}}
889
890 @article{Berendsen87,
891 Author = {H. J. C. Berendsen and J. R. Grigera and T. P. Straatsma},
892 Date-Added = {2013-01-25 21:04:56 +0000},
893 Date-Modified = {2013-07-12 19:41:50 +0000},
894 Journal = {JACS},
895 Number = {24},
896 Pages = {6269-6271},
897 Title = {The Missing Term In Effective Pair Potentials},
898 Volume = {91},
899 Year = {1987}}