--- trunk/COonPt/firstTryBibliography.bib 2013/03/13 19:18:03 3875 +++ trunk/COonPt/firstTryBibliography.bib 2013/03/19 20:36:34 3882 @@ -248,13 +248,11 @@ Volume = {331}, Year = {2011}} -@inproceedings{TPDGold, +@inbook{TPDGold, Author = {G.~S. Elliott and D.~R. Miller}, - Booktitle = {Rarefied gas dynamics:}, - Date-Added = {2012-12-14 21:32:06 +0000}, - Date-Modified = {2013-03-13 19:13:16 +0000}, + Booktitle = {Rarefied gas dynamics}, Editor = {H. Oguchi}, - Pages = {349-58}, + Pages = {349--58}, Publisher = {University of Tokyo Press}, Series = {Proc. 14th Int. Symp. on Rarefied Gas Dynamics}, Title = {Helium Scattering from \ce{CO} Adsorbed on \ce{Au}(111)}, @@ -713,7 +711,7 @@ and suggest a reaction mechanism which is not observed @article{BECQUART:1993rg, 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.}, Address = {PO BOX 564, 1001 LAUSANNE 1, SWITZERLAND}, - Author = {BECQUART, CS and KIM, D and RIFKIN, JA and CLAPP, PC}, + Author = {Becquart, C.~S. and Kim, D and Rifkin, J.~A. and Clapp, P.~C.}, Date = {OCT 1 1993}, Date-Added = {2012-12-10 16:20:27 +0000}, Date-Modified = {2012-12-10 16:20:27 +0000}, @@ -721,11 +719,11 @@ and suggest a reaction mechanism which is not observed Pages = {87-94}, Publisher = {ELSEVIER SCIENCE SA LAUSANNE}, Timescited = {8}, - Title = {FRACTURE PROPERTIES OF METALS AND ALLOYS FROM MOLECULAR-DYNAMICS SIMULATIONS}, + Title = {Fracture Properties Of Metals And Alloys From Molecular-Dynamics Simulations}, Volume = {170}, Year = {1993}} -@inproceedings{Rifkin1992, +@inbook{Rifkin1992, Author = {J.~A. Rifkin and C.~S. Becquart and D. Kim and P.~C. Clapp}, Booktitle = {Computational Methods in Materials Science}, Date-Added = {2012-12-10 16:20:27 +0000}, @@ -1132,7 +1130,7 @@ and suggest a reaction mechanism which is not observed @article{CAR:1985bh, Address = {COLLEGE PK}, Af = {CAR, R PARRINELLO, M}, - Author = {CAR, R. and PARRINELLO, M.}, + Author = {Car, R. And Parrinello, M.}, Author-Address = {UNIV TRIESTE, DIPARTIMENTO FIS TEOR, I-34127 TRIESTE, ITALY.}, Cited-Reference-Count = {12}, Date-Added = {2012-12-10 16:16:34 +0000}, @@ -1155,7 +1153,7 @@ and suggest a reaction mechanism which is not observed Source = {PHYS REV LETT}, Subject-Category = {Physics}, Times-Cited = {5980}, - Title = {UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY}, + Title = {Unified Approach For Molecular-Dynamics And Density-Functional Theory}, Volume = {55}, Wc = {Physics, Multidisciplinary}, Year = {1985}, @@ -1209,7 +1207,7 @@ and suggest a reaction mechanism which is not observed @article{KRESSE:1993qf, 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.}, - Author = {KRESSE, G. and HAFNER, J.}, + Author = {Kresse, G. And Hafner, J.}, Date = {NOV 1 1993}, Date-Added = {2012-12-10 16:16:18 +0000}, Date-Modified = {2012-12-10 16:16:18 +0000}, @@ -1222,7 +1220,7 @@ and suggest a reaction mechanism which is not observed Pages = {13115--13118}, Publication-Type = {J}, Times-Cited = {1535}, - Title = {AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS}, + Title = {Ab initio Molecular-Dynamics For Open-Shell Transition-Metals}, Volume = {48}, Year = {1993}, Z8 = {27}, @@ -1232,7 +1230,7 @@ and suggest a reaction mechanism which is not observed @article{KRESSE:1993ve, 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.}, - Author = {KRESSE, G. and HAFNER, J.}, + Author = {Kresse, G. And Hafner, J.}, Date = {JAN 1 1993}, Date-Added = {2012-12-10 16:16:18 +0000}, Date-Modified = {2012-12-10 16:16:18 +0000}, @@ -1245,7 +1243,7 @@ and suggest a reaction mechanism which is not observed Pages = {558--561}, Publication-Type = {J}, Times-Cited = {6464}, - Title = {ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS}, + Title = {Ab initio Molecular-Dynamics For Liquid-Metals}, Volume = {47}, Year = {1993}, Z8 = {130}, @@ -1255,7 +1253,7 @@ and suggest a reaction mechanism which is not observed @article{KRESSE:1994ul, 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.}, - Author = {KRESSE, G. and HAFNER, J.}, + Author = {Kresse, G. And Hafner, J.}, Date = {MAY 15 1994}, Date-Added = {2012-12-10 16:16:18 +0000}, Date-Modified = {2012-12-10 16:16:18 +0000}, @@ -1268,7 +1266,7 @@ and suggest a reaction mechanism which is not observed Pages = {14251--14269}, Publication-Type = {J}, Times-Cited = {3878}, - Title = {AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM}, + Title = {Ab-Initio Molecular-Dynamics Simulation Of The Liquid-Metal Amorphous-Semiconductor Transition In Germanium}, Volume = {49}, Year = {1994}, Z8 = {58}, @@ -1411,3 +1409,10 @@ and suggest a reaction mechanism which is not observed Title = {The Binding Energy of CO on Clean and Sulfur Covered Platinum Surfaces}, Year = {1979}, Bdsk-File-1 = {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}} + +@misc{openmd, + 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}, + Date-Added = {2011-11-18 15:32:23 -0500}, + Date-Modified = {2011-11-18 15:32:23 -0500}, + Howpublished = {Available at {\tt http://openmd.org}}, + Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}