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Comparing trunk/COonPt/firstTryBibliography.bib (file contents):
Revision 3875 by gezelter, Wed Mar 13 19:18:03 2013 UTC vs.
Revision 3882 by gezelter, Tue Mar 19 20:36:34 2013 UTC

# Line 248 | Line 248
248          Volume = {331},
249          Year = {2011}}
250  
251 < @inproceedings{TPDGold,
251 > @inbook{TPDGold,
252          Author = {G.~S. Elliott and D.~R. Miller},
253 <        Booktitle = {Rarefied gas dynamics:},
254 <        Date-Added = {2012-12-14 21:32:06 +0000},
255 <        Date-Modified = {2013-03-13 19:13:16 +0000},
253 >        Booktitle = {Rarefied gas dynamics},
254          Editor = {H. Oguchi},
255 <        Pages = {349-58},
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)},
# Line 713 | 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 721 | 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 1132 | 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 1155 | 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 1209 | 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 1222 | 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 1232 | 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 1245 | 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 1255 | 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 1268 | 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},
# Line 1411 | Line 1409 | and suggest a reaction mechanism which is not observed
1409          Title = {The Binding Energy of CO on Clean and Sulfur Covered Platinum Surfaces},
1410          Year = {1979},
1411          Bdsk-File-1 = {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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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