Publications
Showing entries 501 - 520 out of 603
2008
Hafner J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. Journal of Computational Chemistry. 2008;29(13):2044-2078. doi: 10.1002/jcc.21057
Krajci M, Hafner J. Ab-initio studies of quasicrystalline surfaces. In Fujiwara T, Ishii Y, editors, Quasicrystals. Elsevier. 2008. p. 313-355. (Handbook of Metal Physics, Vol. 3). doi: 10.1016/S1570-002X(08)80024-9
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
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
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 C-H, 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 J-S, 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
Cak M, Sob M, Hafner J. First-principles study of magnetism at grain boundaries in iron and nickel. Physical Review B. 2008;78(5):054418. doi: 10.1103/PhysRevB.78.054418
Showing entries 501 - 520 out of 603