Publications
Showing entries 581 - 600 out of 684
2008
Dianat A, Zimmermann J, Seriani N, Bobeth M, Pompe W, Ciacchi LC. Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary alloy surfaces. Surface Science. 2008;602(4):876–884. doi: 10.1016/j.susc.2007.12.016
Lechner W, Dellago C. Accurate determination of crystal structures based on averaged local bond order parameters. Journal of Chemical Physics. 2008;129(11):114707. doi: 10.1063/1.2977970
Hafner J. Adsorption and reaction of organic molecules on solid surfaces - ab-initio density functional investigations. Monatshefte für Chemie. 2008;139(4):373-387. doi: 10.1007/s00706-007-0828-6
Uzunova E, Mikosch H, Hafner J. Adsorption of NO on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2008;112(7):2632–2639. doi: 10.1021/jp0774903
Grybos R, Hafner J, Benco L, Raybaud P. Adsorption of NO on Pd-exchanged mordenite: Ab-initio DFT modeling. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2008;112(32):12349-12362. doi: 10.1021/jp8009723
Krajci M, Hafner J. Alkaline-earth metal monolayers on 5-fold i-Al-Pd-Mn surface: Influence of adatom size on quasiperiodic ordering. Philosophical Magazine. 2008;88(13-15):2117-2122. doi: 10.1080/14786430801995135
Scholtzova E, Benco L, Tunega D. A model study of dickite intercalated with formamide and N-methylformamide. Physics and Chemistry of Minerals. 2008;35(6):299-309. doi: 10.1007/s00269-008-0223-9
Kacer P, Kuzma M, Karhanek D, Svrcek J, Cerveny L. Application of molecular modelling in heterogeneous catalysis research. Chemistry Central Journal. 2008;2(Supl. 1):37-37. doi: 10.1186/1752-153X-2-S1-P37
Koch HP, Singnurkar P, Schennach R, Stroppa A, Mittendorfer F. A RAIRS, TPD and DFT study of carbon monoxide adsorption on stepped Rh(553). The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2008;112(3):806-812. doi: 10.1021/jp076080b
Harl J, Kresse G. Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory. Physical Review B. 2008;77(4):045136. doi: 10.1103/PhysRevB.77.045136
Wirtz L, Marini A, Grüning M, Attaccalite C, Kresse G, Rubio A. Comment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride". Physical Review Letters. 2008;100(18):189701. doi: 10.1103/PhysRevLett.100.189701
Hu CH, Oganov A, Wang YM, Zhou H, Lyakhov A, Hafner J. Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations. Journal of Chemical Physics. 2008;129:234105. doi: 10.1063/1.3021079
Oba F, Togo A, Tanaka I, Paier J, Kresse G. Defect energetics in ZnO: A hybrid Hartree-Fock density functional study. Physical Review B. 2008;77(24):245202. doi: 10.1103/PhysRevB.77.245202
Benco L, Hafner J, Lences Z, Sajgalik P. Density functional study of structures and mechanical properties of Y-doped alpha-SiAlONs. Journal of the European Ceramic Society / European Ceramic Society. Journal. 2008;28(5):995-1002. doi: 10.1016/j.jeurceramsoc.2007.09.030
Dianat A, Seriani N, Bobeth M, Pompe W, Ciacchi LC. DFT study of the thermodynamic stability of Pd-Pt bulk oxide phases. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2008;112(35):13623–13628. doi: 10.1021/jp8035742
Paier J, Marsman M, Kresse G. Dielectric properties and excitons for extended systems from hybrid functionals. Physical Review B. 2008;78:121201(R). doi: 10.1103/PhysRevB.78.121201
Blonski P, Kiejna A, Hafner J. Dissociative adsorption of O2 molecules on O-precovered Fe(110) and Fe(100): Density-functional calculations. Physical Review B. 2008;77(15):155424 . doi: 10.1103/PhysRevB.77.155424
Mc Ewen JS, Gaspard P, Mittendorfer F, Visart de Bocarme T, Kruse N. Field-assisted oxidation of rhodium. Chemical Physics Letters. 2008;452(1-3):133-138. doi: 10.1016/j.cplett.2007.12.031
Showing entries 581 - 600 out of 684