Publications

Showing entries 281 - 291 out of 291

2000

Quandt A, Elser V, Kresse G, Hafner J. Ab initio based structure model of i(Al-Pd-Mn). Materials Science and Engineering A: Structural Materials: Properties, Microstructures and Processing. 2000;294-296:351-354. doi: 10.1016/S0921-5093(00)01097-2
Raybaud P, Hafner J, Kresse G, Kasztelan S, Toulhoat H. Ab Initio Study of the H2-H2S/MoS2 Gas-Solid Interface: The Nature of the Catalytically Active Sites. Journal of Catalysis. 2000;189(1):129-146. doi: 10.1006/jcat.1999.2698
Kresse G. Dissociation and sticking of H2 on the Ni(111), (100), and (110) substrate. Physical Review B. 2000;62(12):8295-8305. doi: 10.1103/PhysRevB.62.8295
Liem SY, Clarke JHR, Kresse G. Dissociation pathways of oxygen on copper (110) surface: A first principles study. Computational Materials Science. 2000;17(2-4):133-140. doi: 10.1016/S0927-0256(00)00010-0
Bae C, Freeman DL, Doll JD, Kresse G, Hafner J. Energetics of hydrogen chemisorbed on Cu(110): a first principles calculations study. Journal of Chemical Physics. 2000;113(16):6926-6932. doi: 10.1063/1.1311293
Furthmüller J, Käckell P, Bechstedt F, Kresse G. Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements. Physical Review B. 2000;61(7):4576-4587. doi: 10.1103/PhysRevB.61.4576
Surnev SL, Vitali L, Ramsey MG, Netzer FP, Kresse G, Hafner J. Growth and structure of ultrathin vanadium oxide layers on Pd(111). Physical Review B. 2000;61(20):13945-13954. doi: 10.1103/PhysRevB.61.13945
Jomard G, Petit T, Magaud L, Pasturel A, Kresse G, Hafner J. Oxygen adsorption on Zr(0001): An ab initio study. Molecular Simulation. 2000;24(1-3):111-129. doi: 10.1080/08927020008024191
Lindbaum A, Heathman S, Kresse G, Rotter M, Gratz E, Schneidewind A et al. Structural stability of LaCu2 and YCu2 studied by high-pressure x-ray diffraction and ab initio total energy calculations. Journal of Physics: Condensed Matter. 2000;12(14):3219-3228. doi: 10.1088/0953-8984/12/14/301
Alfe D, Kresse G, Gillan MJ. Structure and dynamics of liquid iron under Earth's core conditions. Physical Review B. 2000;61(1):132-142. doi: 10.1103/PhysRevB.61.132
Raybaud P, Hafner J, Kresse G, Kasztelan S, Toulhoat H. Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study. Journal of Catalysis. 2000;190(1):128-143. doi: 10.1006/jcat.1999.2743
Showing entries 281 - 291 out of 291