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Comparing trunk/COonPt/firstTryBibliography.bib (file contents):
Revision 3874 by jmichalk, Wed Mar 13 14:57:09 2013 UTC vs.
Revision 3882 by gezelter, Tue Mar 19 20:36:34 2013 UTC

# Line 2 | Line 2
2   %% http://bibdesk.sourceforge.net/
3  
4  
5 < %% Created for Joseph Michalka at 2013-03-13 10:11:39 -0400
5 > %% Created for Dan Gezelter at 2013-03-13 15:13:24 -0400
6  
7  
8   %% Saved with string encoding Unicode (UTF-8)
# Line 248 | Line 248
248          Volume = {331},
249          Year = {2011}}
250  
251 < @article{TPD_Gold,
252 <        Author = {G. S. Elliot and D. R. Miller},
253 <        Date-Added = {2012-12-14 21:32:06 +0000},
254 <        Date-Modified = {2012-12-14 21:33:43 +0000},
255 <        Journal = {Proc. 14th Int. Symp. on Rarefied Gas Dynamics},
256 <        Pages = {349-58},
251 > @inbook{TPDGold,
252 >        Author = {G.~S. Elliott and D.~R. Miller},
253 >        Booktitle = {Rarefied gas dynamics},
254 >        Editor = {H. Oguchi},
255 >        Pages = {349--58},
256 >        Publisher = {University of Tokyo Press},
257 >        Series = {Proc. 14th Int. Symp. on Rarefied Gas Dynamics},
258 >        Title = {Helium Scattering from \ce{CO} Adsorbed on \ce{Au}(111)},
259 >        Volume = {1},
260          Year = {1984}}
261  
262   @article{Ewald,
# Line 384 | Line 387
387          Title = {A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields},
388          Volume = {113},
389          Year = {2009},
390 <        Bdsk-File-1 = {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}}
390 >        Bdsk-File-1 = {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}}
391  
392   @article{Ertl:1977,
393          Author = {G. Ertl and M. Neumann and K.M. Streit},
# Line 397 | Line 400
400          Title = {Chemisorption of CO on the Pt(111) Surface},
401          Volume = {64},
402          Year = {1977},
403 <        Bdsk-File-1 = {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}}
403 >        Bdsk-File-1 = {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}}
404  
405   @article{Hopster:1978,
406          Author = {H. Hopster and H. Ibach},
# Line 410 | Line 413
413          Title = {Adsorption of CO on Pt(111) and Pt 6(111) X (111) Studied by High Resolution Electron Energy Loss Spectroscopy and Thermal Desorption Spectroscopy},
414          Volume = {77},
415          Year = {1978},
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416 >        Bdsk-File-1 = {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}}
417  
418   @article{Pons:1986,
419          Author = {C. Korzeniewski and S. Pons and P. P. Schmidt and M. W. Severson},
# Line 708 | Line 711 | and suggest a reaction mechanism which is not observed
711   @article{BECQUART:1993rg,
712          Abstract = {Molecular dynamics simulations of fracture have been performed on the metals Al and Nb, and the intermetallic alloys RuAl, Nb3Al and NiAl. The forces and energies were modelled with embedded atom method potentials. The increasing external stress was applied using displacements of the outer boundaries of the array, calculated by anisotropic elasticity theory, until the pre-existing cracks propagated or dislocation nucleation occurred. The resulting critical stress intensity factor was calculated at various orientations and temperatures, and the results compared with theory. Observations of slip systems are reported, as well as values for surface energies and ''unstable stacking'' energies.},
713          Address = {PO BOX 564, 1001 LAUSANNE 1, SWITZERLAND},
714 <        Author = {BECQUART, CS and KIM, D and RIFKIN, JA and CLAPP, PC},
714 >        Author = {Becquart, C.~S. and Kim, D and Rifkin, J.~A. and Clapp, P.~C.},
715          Date = {OCT 1 1993},
716          Date-Added = {2012-12-10 16:20:27 +0000},
717          Date-Modified = {2012-12-10 16:20:27 +0000},
# Line 716 | Line 719 | and suggest a reaction mechanism which is not observed
719          Pages = {87-94},
720          Publisher = {ELSEVIER SCIENCE SA LAUSANNE},
721          Timescited = {8},
722 <        Title = {FRACTURE PROPERTIES OF METALS AND ALLOYS FROM MOLECULAR-DYNAMICS SIMULATIONS},
722 >        Title = {Fracture Properties Of Metals And Alloys From Molecular-Dynamics Simulations},
723          Volume = {170},
724          Year = {1993}}
725  
726 < @inproceedings{Rifkin1992,
726 > @inbook{Rifkin1992,
727          Author = {J.~A. Rifkin and C.~S. Becquart and D. Kim and P.~C. Clapp},
728          Booktitle = {Computational Methods in Materials Science},
729          Date-Added = {2012-12-10 16:20:27 +0000},
# Line 1047 | Line 1050 | and suggest a reaction mechanism which is not observed
1050          Date-Modified = {2012-12-10 16:17:52 +0000},
1051          Journal = jcp,
1052          Pages = {5175-5176},
1053 <        Title = {Transport Coefficients of Liquid Transition Metals: \Uppercase{A} Computer Simulation Study Using the Embedded Atom Model},
1053 >        Title = {Transport Coefficients of Liquid Transition Metals: A Computer Simulation Study Using the Embedded Atom Model},
1054          Volume = 109,
1055          Year = 1998}
1056  
# Line 1087 | Line 1090 | and suggest a reaction mechanism which is not observed
1090          Date-Modified = {2012-12-10 16:17:07 +0000},
1091          Journal = prb,
1092          Pages = {7441-7452},
1093 <        Title = {Model of Metallic Cohesion: \Uppercase{T}He Embedded-Atom Method},
1093 >        Title = {Model of Metallic Cohesion: The Embedded-Atom Method},
1094          Volume = 39,
1095          Year = 1989}
1096  
# Line 1109 | Line 1112 | and suggest a reaction mechanism which is not observed
1112          Journal = prb,
1113          Number = 12,
1114          Pages = {6443-6453},
1115 <        Title = {Embedded-Atom Method: \Uppercase{D}Erivation and Application to Impurities, Surfaces, And Other Defects in Metals},
1115 >        Title = {Embedded-Atom Method: Derivation and Application to Impurities, Surfaces, And Other Defects in Metals},
1116          Volume = 29,
1117          Year = 1984}
1118  
# Line 1127 | Line 1130 | and suggest a reaction mechanism which is not observed
1130   @article{CAR:1985bh,
1131          Address = {COLLEGE PK},
1132          Af = {CAR, R PARRINELLO, M},
1133 <        Author = {CAR, R. and PARRINELLO, M.},
1133 >        Author = {Car, R. And Parrinello, M.},
1134          Author-Address = {UNIV TRIESTE, DIPARTIMENTO FIS TEOR, I-34127 TRIESTE, ITALY.},
1135          Cited-Reference-Count = {12},
1136          Date-Added = {2012-12-10 16:16:34 +0000},
# Line 1150 | Line 1153 | and suggest a reaction mechanism which is not observed
1153          Source = {PHYS REV LETT},
1154          Subject-Category = {Physics},
1155          Times-Cited = {5980},
1156 <        Title = {UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY},
1156 >        Title = {Unified Approach For Molecular-Dynamics And Density-Functional Theory},
1157          Volume = {55},
1158          Wc = {Physics, Multidisciplinary},
1159          Year = {1985},
# Line 1204 | Line 1207 | and suggest a reaction mechanism which is not observed
1207  
1208   @article{KRESSE:1993qf,
1209          Abstract = {We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each time step are feasible for liquid noble and transition metals. This is possible with the use of Vanderbilt-type ''ultrasoft'' pseudopotentials and efficient conjugate-gradient techniques for the determination of the electronic ground state. Results for liquid copper and vanadium are presented.},
1210 <        Author = {KRESSE, G. and HAFNER, J.},
1210 >        Author = {Kresse, G. And Hafner, J.},
1211          Date = {NOV 1 1993},
1212          Date-Added = {2012-12-10 16:16:18 +0000},
1213          Date-Modified = {2012-12-10 16:16:18 +0000},
# Line 1217 | Line 1220 | and suggest a reaction mechanism which is not observed
1220          Pages = {13115--13118},
1221          Publication-Type = {J},
1222          Times-Cited = {1535},
1223 <        Title = {AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS},
1223 >        Title = {Ab initio Molecular-Dynamics For Open-Shell Transition-Metals},
1224          Volume = {48},
1225          Year = {1993},
1226          Z8 = {27},
# Line 1227 | Line 1230 | and suggest a reaction mechanism which is not observed
1230  
1231   @article{KRESSE:1993ve,
1232          Abstract = {We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics step. This is possible using conjugate-gradient techniques for energy minimization, and predicting the wave functions for new ionic positions using sub-space alignment. This approach avoids the instabilities inherent in quantum-mechanical molecular-dynamics calculations for metals based on the use of a fictitious Newtonian dynamics for the electronic degrees of freedom. This method gives perfect control of the adiabaticity and allows us to perform simulations over several picoseconds.},
1233 <        Author = {KRESSE, G. and HAFNER, J.},
1233 >        Author = {Kresse, G. And Hafner, J.},
1234          Date = {JAN 1 1993},
1235          Date-Added = {2012-12-10 16:16:18 +0000},
1236          Date-Modified = {2012-12-10 16:16:18 +0000},
# Line 1240 | Line 1243 | and suggest a reaction mechanism which is not observed
1243          Pages = {558--561},
1244          Publication-Type = {J},
1245          Times-Cited = {6464},
1246 <        Title = {ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS},
1246 >        Title = {Ab initio Molecular-Dynamics For Liquid-Metals},
1247          Volume = {47},
1248          Year = {1993},
1249          Z8 = {130},
# Line 1250 | Line 1253 | and suggest a reaction mechanism which is not observed
1253  
1254   @article{KRESSE:1994ul,
1255          Abstract = {We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal-amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact energy minimization and hence calculation of the exact Hellmann-Feynman forces after each molecular-dynamics step using preconditioned conjugate-gradient techniques, (c) accurate nonlocal pseudopotentials, and (d) Nose dynamics for generating a canonical ensemble. This method gives perfect control of the adiabaticity of the electron-ion ensemble and allows us to perform simulations over more than 30 ps. The computer-generated ensemble describes the structural, dynamic, and electronic properties of liquid and amorphous Ge in very good agreement with experiment. The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition. We report a detailed analysis of the local structural properties and their changes induced by an annealing process. The geometrical, bonding, and spectral properties of defects in the disordered tetrahedral network are investigated and compared with experiment.},
1256 <        Author = {KRESSE, G. and HAFNER, J.},
1256 >        Author = {Kresse, G. And Hafner, J.},
1257          Date = {MAY 15 1994},
1258          Date-Added = {2012-12-10 16:16:18 +0000},
1259          Date-Modified = {2012-12-10 16:16:18 +0000},
# Line 1263 | Line 1266 | and suggest a reaction mechanism which is not observed
1266          Pages = {14251--14269},
1267          Publication-Type = {J},
1268          Times-Cited = {3878},
1269 <        Title = {AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM},
1269 >        Title = {Ab-Initio Molecular-Dynamics Simulation Of The Liquid-Metal Amorphous-Semiconductor Transition In Germanium},
1270          Volume = {49},
1271          Year = {1994},
1272          Z8 = {58},
1273          Z9 = {3909},
1274          Zb = {17},
1275 <        Bdsk-File-1 = {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},
1275 >        Bdsk-File-1 = {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},
1276          Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.49.14251}}
1277  
1278   @article{doi:10.1126/science.1182122,
# Line 1319 | Line 1322 | and suggest a reaction mechanism which is not observed
1322          Url = {http://link.aps.org/doi/10.1103/PhysRevB.39.7441},
1323          Volume = {39},
1324          Year = {1989},
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1326          Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.39.7441},
1327          Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.39.7441}}
1328  
# Line 1335 | Line 1338 | and suggest a reaction mechanism which is not observed
1338          Title = {Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys},
1339          Volume = {33},
1340          Year = {1986},
1341 <        Bdsk-File-1 = {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}}
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1342  
1343   @article{doi:10.1021/jp0665729,
1344          Author = {Yim, Wai-Leung and Nowitzki, Tobias and Necke, Mandus and Schnars, Hanno and Nickut, Patricia and Biener, J{\"u}rgen and Biener, Monika M. and Zielasek, Volkmar and Al-Shamery, Katharina and Kl{\"u}ner, Thorsten and B{\"a}umer, Marcus},
# Line 1364 | Line 1367 | and suggest a reaction mechanism which is not observed
1367          Title = {Molecular Dynamics Study of the Photodissociation of Carbon Monoxide from Myoglobin: Ligand Dynamics in the first 10 ps},
1368          Volume = {158},
1369          Year = {1991},
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1371  
1372   @article{Yeo,
1373          Abstract = {Single crystal adsorption calorimetry was applied to investigate the heats of adsorption of CO and oxygen and the reaction heats for the CO oxidation process on Pt􏰊111􏰋 at room temperature. Both sticking probabilities and heats of adsorption for CO and oxygen are presented as a function of coverage. These results are used to interpret the subsequent measurements taken for the CO oxidation process on the same surface. The initial heats of adsorption of CO and oxygen on Pt􏰊111􏰋 are 180􏰛8 and 339􏰛32 kJ/mol, respectively. In addition the pairwise lateral repulsive interaction between CO molecules in a 􏰔􏰜3􏰙􏰜3􏰈R30$\,^{\circ}$ ordered layer at 􏰒􏰚1/3 is found to be 4 kJ/mol. A detailed Monte Carlo modeling of the dissociative adsorption and sticking probability of oxygen on Pt􏰊111􏰋 is performed. The initial rapid fall in heat is attributed to adsorption on defect sites, and subsequent adsorption on the planar 􏰊111􏰋 surface proceeds with a third neighbor interaction energy between the oxygen adatoms 􏰓3􏰌22 kJ/mol. When gaseous CO reacts with preadsorbed oxygen adatoms, the CO2 produced has an excess energy of 16􏰛8 kJ/mol. {\copyright} 1997 American Institute of Physics. 􏰎S0021-9606􏰔97􏰈02601-9􏰉},
# Line 1378 | Line 1381 | and suggest a reaction mechanism which is not observed
1381          Title = {Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111}},
1382          Volume = {106},
1383          Year = {1997},
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1385  
1386   @article{Feibelman:2001,
1387          Abstract = {Notwithstanding half a dozen theoretical publications, well-converged density- functional calculations, whether based on a local-density or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials, underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low-temperature experimental studies.},
# Line 1391 | Line 1394 | and suggest a reaction mechanism which is not observed
1394          Title = {The CO/Pt(111) Puzzle},
1395          Volume = {105},
1396          Year = {2001},
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1398  
1399   @article{Kelemen:1979,
1400          Abstract = {The desorption of CO from clean Pt(lll) and (loo), and from the same surfaces with par- tial overlayers of sulfur, was studied by Thermal Desorption Spectroscopy. The method of desorption rate isotherms was employed for data analysis. The desorption of CO from the (Ill) surface and both surfaces with ordered sulfur overlayers can be described as a first order process with coverage dependent activation energies. The desorption of CO from the clean Pt(100) surface is complicated by the dynamic interaction of the molecule with a thermally activated change of platinum surface structure. On both platinum faces surface sulfur decreases the initial binding energy of CO. As the CO concentration increases, its binding energy decreases very rapidly. This is due to a repulsive interaction which exists between co-adsorbed species.},
# Line 1405 | Line 1408 | and suggest a reaction mechanism which is not observed
1408          Read = {1},
1409          Title = {The Binding Energy of CO on Clean and Sulfur Covered Platinum Surfaces},
1410          Year = {1979},
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1412 >
1413 > @misc{openmd,
1414 >        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},
1415 >        Date-Added = {2011-11-18 15:32:23 -0500},
1416 >        Date-Modified = {2011-11-18 15:32:23 -0500},
1417 >        Howpublished = {Available at {\tt http://openmd.org}},
1418 >        Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}

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