Publications

Cobian M, Boureau G, Hafner J, Kresse G. Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface. Journal of Chemical Physics. 2005;123(17):174705. doi: 10.1063/1.2101507

Kresse G, Blaha P, Da Silva JLF, Ganduglia-Pirovano MV. Comment on "Taming multiple valency with density functionals: A case study of defective ceria". Physical Review B. 2005;72(23):237101. doi: 10.1103/PhysRevB.72.237101

Franchini C, Bayer V, Podloucky R, Paier J, Kresse G. Density functional theory study of MnO by a hybrid functional approach. Physical Review B. 2005;72(4):045132. doi: 10.1103/PhysRevB.72.045132

Ikeda M, Kresse G, Nabatame T, Toriumi A. First principles molecular dynamics simulations for amorphous HfO₂ and Hf_1-xSi_xO₂ systems. Materials Science-Poland. 2005;23(2):401-406.

Kresse G, Schmid MA, Napetschnig E, Shishkin M, Koehler L, Varga P. Materials Science: Structure of the ultrathin aluminum oxide film on NiAl(110). Science. 2005;308(5727):1440-1442. doi: 10.1126/science.1107783

Hulman M, Krause M, Dubay O, Kresse G, Vietze K, Seifert G et al. Quantized rotational states in endohedral fullerenes. In Kuzmany H, editor, Electronic properties of novel nanostructures: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 12-19 March 2005. Melville, New York: Springer New York LLC. 2005. p. 56-60. (AIP Conference Proceedings; No. 1, Vol. 786). doi: 10.1063/1.2103820

Schaman C, Simon F, Kuzmany H, Ajami D, Hess K, Herges R et al. Raman scattering and electronic properties of the cyclic anthracene tetramer (Picotube). In Kuzmany H, editor, Electronic properties of novel nanostructures: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 12-19 March 2005. Melville, N.Y.: Springer New York LLC. 2005. p. 186-189. (AIP Conference Proceedings; No. 1, Vol. 786). doi: 10.1063/1.2103849

Schoiswohl J, Surnev SL, Sock M, Eck S, Ramsey MG, Netzer FP et al. Reduction of vanadium-oxide monolayer structures. Physical Review B. 2005;71(16):165437. doi: 10.1103/PhysRevB.71.165437

Gustafson J, Mikkelsen A, Borg M, Andersen JN, Lundgren E, Klein C et al. Structure of a thin oxide film on Rh(100). Physical Review B. 2005;71(11):115442. doi: 10.1103/PhysRevB.71.115442

Paier J, Hirschl R, Marsman M, Kresse G. The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set. Journal of Chemical Physics. 2005;122(23):1-13. doi: 10.1063/1.1926272

Rohrbach A, Hafner J, Kresse G. Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations. Physical Review B. 2004;70(12):125426. doi: 10.1103/PhysRevB.70.125426

Schoiswohl J, Sock M, Eck S, Surnev SL, Ramsey MG, Netzer FP et al. Atomic-level growth study of vanadium oxide nanostructures on Rh(111). Physical Review B. 2004;69(15):155403. doi: 10.1103/PhysRevB.69.155403

Dubay O, Kresse G. Density functional calculations for C60 peapods. Physical Review B. 2004;70(16):165424. doi: 10.1103/PhysRevB.70.165424

Koehler L, Kresse G. Density functional study of CO on Rh(111). Physical Review B. 2004;70(16):165405. doi: 10.1103/PhysRevB.70.165405

Eichler A, Kresse G. First-principles calculations for the surface termination of pure and yttria-doped zirconia surfaces. Physical Review B. 2004;69(4):045402. doi: 10.1103/PhysRevB.69.045402

Krause M, Hulman M, Kuzmany H, Dubay O, Kresse G, Vietze K et al. Fullerene quantum gyroscope. Physical Review Letters. 2004;93(13):137403. doi: 10.1103/PhysRevLett.93.137403

Koehler L, Kresse G, Schmid MA, Lundgren E, Gustafson J, Mikkelsen A et al. High-coverage oxygen structures on Rh(111): Adsorbate repulsion and site preference is not enough. Physical Review Letters. 2004;93(26 I):1-4. doi: 10.1103/PhysRevLett.93.266103

Rohrbach A, Hafner J, Kresse G. Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100). Physical Review B. 2004;69(7):075413. doi: 10.1103/PhysRevB.69.075413

Dubay O, Kresse G. Nanotubes in channels. Carbon. 2004;42(5-6):979-982. doi: 10.1016/j.carbon.2003.12.021

Schoiswohl J, Kresse G, Surnev SL, Sock M, Ramsey MG, Netzer FP. Planar vanadium oxide clusters: Two-dimensional evaporation and diffusion on Rh(111). Physical Review Letters. 2004;92(20):206103. doi: 10.1103/PhysRevLett.92.206103