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@string{ss = {Surf. Sci.}} |
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@article{Pearl, |
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Author = {T. P. Pearl and S. J. Sibener}, |
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Date-Added = {2013-01-21 21:18:40 +0000}, |
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Date-Modified = {2013-01-21 21:20:29 +0000}, |
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Journal = {J. Chem. Phys.}, |
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Keywords = {Zipper}, |
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Month = {July}, |
83 |
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Number = {4}, |
84 |
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Pages = {1916}, |
85 |
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Title = {Oxygen driven reconstruction dynamics of Ni(977) measured by time-lapse scanning tunneling microscopy}, |
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Volume = {115}, |
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Year = {2001}} |
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@article{McCarthy:2012, |
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Author = {D. N. McCarthy and C. E. Strebel and T. P. Johansson and A. den Dunnen and A. Nierhoff and J. H. Nielsen and Ib Chorkendorff}, |
91 |
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Date-Added = {2013-01-09 20:03:45 +0000}, |
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Date-Modified = {2013-01-09 20:06:33 +0000}, |
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Journal = {J. Phys. Chem. C}, |
94 |
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Keywords = {Mobility}, |
95 |
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Month = {June}, |
96 |
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Pages = {15353}, |
97 |
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Title = {Structural Modification of Platinum Model Systems under High Pressure CO Annealing}, |
98 |
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Volume = {116}, |
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Year = {2012}} |
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@article{PhysRevB.13.5188, |
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Author = {Monkhorst, Hendrik J. and Pack, James D.}, |
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Date-Added = {2012-12-14 16:27:06 +0000}, |
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Date-Modified = {2012-12-14 16:27:06 +0000}, |
105 |
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Doi = {10.1103/PhysRevB.13.5188}, |
106 |
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Journal = prb, |
107 |
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Month = {Jun}, |
108 |
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Number = {12}, |
109 |
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Numpages = {4}, |
110 |
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Pages = {5188--5192}, |
111 |
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Publisher = {American Physical Society}, |
112 |
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Title = {Special points for Brillouin-zone integrations}, |
113 |
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Volume = {13}, |
114 |
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Year = {1976}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.13.5188}} |
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@article{PhysRevB.59.1758, |
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Author = {Kresse, G. and Joubert, D.}, |
119 |
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Date-Added = {2012-12-14 16:26:58 +0000}, |
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Date-Modified = {2012-12-14 16:26:58 +0000}, |
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Doi = {10.1103/PhysRevB.59.1758}, |
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Journal = prb, |
123 |
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Month = {Jan}, |
124 |
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Number = {3}, |
125 |
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Numpages = {17}, |
126 |
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Pages = {1758--1775}, |
127 |
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Publisher = {American Physical Society}, |
128 |
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Title = {From ultrasoft pseudopotentials to the projector augmented-wave method}, |
129 |
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Volume = {59}, |
130 |
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Year = {1999}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.59.1758}} |
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@article{PhysRevB.50.17953, |
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Author = {Bl\"ochl, P. E.}, |
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Date-Added = {2012-12-14 16:26:51 +0000}, |
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Date-Modified = {2012-12-14 16:26:51 +0000}, |
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Doi = {10.1103/PhysRevB.50.17953}, |
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Journal = prb, |
139 |
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Month = {Dec}, |
140 |
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Number = {24}, |
141 |
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Numpages = {26}, |
142 |
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Pages = {17953--17979}, |
143 |
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Publisher = {American Physical Society}, |
144 |
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Title = {Projector augmented-wave method}, |
145 |
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Volume = {50}, |
146 |
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Year = {1994}, |
147 |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.50.17953}} |
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@article{Tao2008, |
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Author = {F. Tao and M.~E. Grass and Y. Zhang and D.~R. Butcher and J.~R. Renzas and Z. Liu and J.~Y. Chung and B. S. Mun and M. Salmeron and G.~A. Somorjai}, |
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Date-Added = {2012-12-15 22:06:57 +0000}, |
152 |
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Date-Modified = {2012-12-15 22:12:10 +0000}, |
153 |
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Journal = {Science}, |
154 |
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Month = {November}, |
155 |
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Pages = {932}, |
156 |
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Title = {Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles}, |
157 |
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Volume = {322}, |
158 |
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Year = {2008}} |
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@article{Tao2011, |
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Author = {F. Tao and M. Salmeron}, |
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Date-Added = {2012-12-15 22:05:07 +0000}, |
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Date-Modified = {2012-12-15 22:06:26 +0000}, |
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Journal = {Science}, |
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Month = {Jan}, |
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Pages = {171}, |
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Title = {In Situ Studies of Chemistry and Structure of Materials in Reactive Environments}, |
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Volume = {331}, |
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Year = {2011}} |
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@article{TPD_Gold, |
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Author = {G. S. Elliot and D. R. Miller}, |
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Date-Added = {2012-12-14 21:32:06 +0000}, |
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Date-Modified = {2012-12-14 21:33:43 +0000}, |
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Journal = {Proc. 14th Int. Symp. on Rarefied Gas Dynamics}, |
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Pages = {349-58}, |
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Year = {1984}} |
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@article{Ewald, |
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Author = {C. J. Fennell and J. D. Gezelter}, |
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Date-Added = {2012-12-14 04:22:33 +0000}, |
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Date-Modified = {2012-12-14 04:23:31 +0000}, |
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Journal = {J. Chem. Phys.}, |
184 |
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Keywords = {Ewald and OpenMD}, |
185 |
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Month = {June}, |
186 |
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Pages = {234104}, |
187 |
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Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics}, |
188 |
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Volume = {124}, |
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Year = {2006}} |
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@article{OOPSE, |
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Author = {Meineke, Matthew A. and Vardeman, Charles F. and Lin, Teng and Fennell, Christopher J. and Gezelter, J. Daniel}, |
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Date-Added = {2012-12-14 04:19:33 +0000}, |
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Date-Modified = {2012-12-14 04:19:40 +0000}, |
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Doi = {10.1002/jcc.20161}, |
196 |
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Issn = {1096-987X}, |
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Journal = {Journal of Computational Chemistry}, |
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Keywords = {OOPSE, molecular dynamics}, |
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Number = {3}, |
200 |
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Pages = {252--271}, |
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Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, |
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Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics}, |
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Url = {http://dx.doi.org/10.1002/jcc.20161}, |
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Volume = {26}, |
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Year = {2005}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20161}} |
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|
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@article{Monkhorst:1976, |
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Author = {Monkhorst, Hendrik J. and Pack, James D.}, |
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Date-Added = {2012-12-14 02:25:00 +0000}, |
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Date-Modified = {2012-12-14 02:25:11 +0000}, |
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Doi = {10.1103/PhysRevB.13.5188}, |
213 |
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Issue = {12}, |
214 |
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Journal = {Phys. Rev. B}, |
215 |
+ |
Month = {Jun}, |
216 |
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Pages = {5188--5192}, |
217 |
+ |
Publisher = {American Physical Society}, |
218 |
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Title = {Special points for Brillouin-zone integrations}, |
219 |
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Url = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188}, |
220 |
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Volume = {13}, |
221 |
+ |
Year = {1976}, |
222 |
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Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.13.5188}} |
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@article{Perdew_GGA, |
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Author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias}, |
227 |
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Date-Added = {2012-12-14 01:59:04 +0000}, |
228 |
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Date-Modified = {2012-12-14 01:59:12 +0000}, |
229 |
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Doi = {10.1103/PhysRevLett.77.3865}, |
230 |
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Issue = {18}, |
231 |
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Journal = {Phys. Rev. Lett.}, |
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Month = {Oct}, |
233 |
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Pages = {3865--3868}, |
234 |
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Publisher = {American Physical Society}, |
235 |
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Title = {Generalized Gradient Approximation Made Simple}, |
236 |
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Url = {http://link.aps.org/doi/10.1103/PhysRevLett.77.3865}, |
237 |
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Volume = {77}, |
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Year = {1996}, |
239 |
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Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.77.3865}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.77.3865}} |
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@article{RRKJ_PP, |
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Author = {Rappe, Andrew M. and Rabe, Karin M. and Kaxiras, Efthimios and Joannopoulos, J. D.}, |
244 |
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Date-Added = {2012-12-14 01:39:59 +0000}, |
245 |
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Date-Modified = {2012-12-14 01:40:21 +0000}, |
246 |
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Doi = {10.1103/PhysRevB.41.1227}, |
247 |
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Issue = {2}, |
248 |
+ |
Journal = {Phys. Rev. B}, |
249 |
+ |
Month = {Jan}, |
250 |
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Pages = {1227--1230}, |
251 |
+ |
Publisher = {American Physical Society}, |
252 |
+ |
Title = {Optimized pseudopotentials}, |
253 |
+ |
Url = {http://link.aps.org/doi/10.1103/PhysRevB.41.1227}, |
254 |
+ |
Volume = {41}, |
255 |
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Year = {1990}, |
256 |
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Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.41.1227}, |
257 |
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.41.1227}} |
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@article{QE-2009, |
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Author = {Paolo Giannozzi and Stefano Baroni and Nicola Bonini and Matteo Calandra and Roberto Car and Carlo Cavazzoni and Davide Ceresoli and Guido L Chiarotti and Matteo Cococcioni and Ismaila Dabo and Andrea {Dal Corso} and Stefano de Gironcoli and Stefano Fabris and Guido Fratesi and Ralph Gebauer and Uwe Gerstmann and Christos Gougoussis and Anton Kokalj and Michele Lazzeri and Layla Martin-Samos and Nicola Marzari and Francesco Mauri and Riccardo Mazzarello and Stefano Paolini and Alfredo Pasquarello and Lorenzo Paulatto and Carlo Sbraccia and Sandro Scandolo and Gabriele Sclauzero and Ari P Seitsonen and Alexander Smogunov and Paolo Umari and Renata M Wentzcovitch}, |
261 |
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Date-Added = {2012-12-14 01:34:50 +0000}, |
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Date-Modified = {2012-12-14 01:34:50 +0000}, |
263 |
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Journal = {Journal of Physics: Condensed Matter}, |
264 |
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Number = {39}, |
265 |
+ |
Pages = {395502 (19pp)}, |
266 |
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Title = {QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, |
267 |
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Url = {http://www.quantum-espresso.org}, |
268 |
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Volume = {21}, |
269 |
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Year = {2009}, |
270 |
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Bdsk-Url-1 = {http://www.quantum-espresso.org}} |
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@article{Deshlahra:2012, |
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Author = {P. Deshlahra and J. Conway and E. E. Wolf and W. F. Schneider}, |
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Date-Added = {2012-12-13 20:31:25 +0000}, |
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Zb = {17}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.49.14251}} |
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@article{doi:10.1126/science.1182122, |