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@string{rmp = {Rev. Mod. Phys.}} |
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@string{ss = {Surf. Sci.}} |
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@article{StreitzMintmire:1994, |
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Title = {Electrostatic potentials for metal-oxide surfaces and interfaces}, |
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Date-Modified = {2013-02-20 19:38:05 +0000}, |
92 |
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93 |
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129 |
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138 |
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140 |
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Doi = {10.1103/PhysRevB.13.5188}, |
141 |
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142 |
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143 |
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145 |
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149 |
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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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154 |
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Date-Added = {2012-12-14 16:26:58 +0000}, |
155 |
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Date-Modified = {2012-12-14 16:26:58 +0000}, |
156 |
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Doi = {10.1103/PhysRevB.59.1758}, |
157 |
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Journal = prb, |
158 |
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159 |
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160 |
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Numpages = {17}, |
161 |
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Pages = {1758--1775}, |
162 |
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Publisher = {American Physical Society}, |
163 |
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Title = {From ultrasoft pseudopotentials to the projector augmented-wave method}, |
164 |
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Volume = {59}, |
165 |
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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}, |
173 |
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Journal = prb, |
174 |
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Month = {Dec}, |
175 |
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Number = {24}, |
176 |
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Numpages = {26}, |
177 |
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Pages = {17953--17979}, |
178 |
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Publisher = {American Physical Society}, |
179 |
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Title = {Projector augmented-wave method}, |
180 |
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Volume = {50}, |
181 |
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Year = {1994}, |
182 |
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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}, |
187 |
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Date-Modified = {2012-12-15 22:12:10 +0000}, |
188 |
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Journal = {Science}, |
189 |
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Month = {November}, |
190 |
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Pages = {932}, |
191 |
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Title = {Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles}, |
192 |
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Volume = {322}, |
193 |
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Year = {2008}} |
194 |
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@article{Tao2011, |
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Author = {F. Tao and M. Salmeron}, |
197 |
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Date-Added = {2012-12-15 22:05:07 +0000}, |
198 |
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Date-Modified = {2012-12-15 22:06:26 +0000}, |
199 |
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Journal = {Science}, |
200 |
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201 |
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202 |
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Title = {In Situ Studies of Chemistry and Structure of Materials in Reactive Environments}, |
203 |
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204 |
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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}, |
210 |
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Journal = {Proc. 14th Int. Symp. on Rarefied Gas Dynamics}, |
211 |
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Pages = {349-58}, |
212 |
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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}, |
218 |
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Journal = {J. Chem. Phys.}, |
219 |
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Keywords = {Ewald and OpenMD}, |
220 |
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Month = {June}, |
221 |
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Pages = {234104}, |
222 |
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Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics}, |
223 |
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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}, |
228 |
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Date-Added = {2012-12-14 04:19:33 +0000}, |
229 |
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Date-Modified = {2012-12-14 04:19:40 +0000}, |
230 |
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Doi = {10.1002/jcc.20161}, |
231 |
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Issn = {1096-987X}, |
232 |
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Journal = {Journal of Computational Chemistry}, |
233 |
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Keywords = {OOPSE, molecular dynamics}, |
234 |
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Number = {3}, |
235 |
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Pages = {252--271}, |
236 |
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Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, |
237 |
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Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics}, |
238 |
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Url = {http://dx.doi.org/10.1002/jcc.20161}, |
239 |
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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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@article{Monkhorst:1976, |
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Author = {Monkhorst, Hendrik J. and Pack, James D.}, |
245 |
+ |
Date-Added = {2012-12-14 02:25:00 +0000}, |
246 |
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Date-Modified = {2012-12-14 02:25:11 +0000}, |
247 |
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Doi = {10.1103/PhysRevB.13.5188}, |
248 |
+ |
Issue = {12}, |
249 |
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Journal = {Phys. Rev. B}, |
250 |
+ |
Month = {Jun}, |
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+ |
Pages = {5188--5192}, |
252 |
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Publisher = {American Physical Society}, |
253 |
+ |
Title = {Special points for Brillouin-zone integrations}, |
254 |
+ |
Url = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188}, |
255 |
+ |
Volume = {13}, |
256 |
+ |
Year = {1976}, |
257 |
+ |
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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Publisher = {American Physical Society}, |
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Title = {Generalized Gradient Approximation Made Simple}, |
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288 |
+ |
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290 |
+ |
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291 |
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297 |
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Date-Modified = {2012-12-14 01:34:50 +0000}, |
298 |
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299 |
+ |
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300 |
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301 |
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Title = {QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, |
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304 |
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@article{Deshlahra:2012, |
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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, |