Publications
Showing entries 521 - 540 out of 628
2009
Stroppa A, Kresse G. Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2009;79(20):201201(R). doi: 10.1103/PhysRevB.79.201201
2008
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
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
Bucko T. Ab initio calculations of free-energy reaction barriers. Journal of Physics: Condensed Matter. 2008;20:064211. doi: 10.1088/0953-8984/20/6/064211
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
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 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
Showing entries 521 - 540 out of 628