Publications
Showing entries 261 - 280 out of 632
2016
Krajčí M, Hafner J. Intermetallic Compounds as Selective Heterogeneous Catalysts: Insights from DFT. ChemCatChem. 2016 Jan 7;8(1):34–48. Epub 2015 Dec 3. doi: 10.1002/cctc.201500733
Pinterich T, Vrtala A, Kaltak M, Kangasluoma J, Lehtipalo K, Petaja T et al. Corrigendum to: The versatile size analyzing nuclei counter (vSANC) (Aerosol Science and Technology, 50, 9, (947-958), 10.1080/02786826.2016.1210783). Aerosol Science and Technology. 2016;50(10):1143-1143. doi: 10.1080/02786826.2016.1235936
Moses PG, Janotti A, Franchini C, Kresse G, Van de Walle CG. Donor defects and small polarons on the TiO2(110) surface. Journal of Applied Physics. 2016;119(18):181503. doi: 10.1063/1.4948239
Ibrahim IAM, Lenčéš Z, Benco L, Šajgalík P. Influence of Lanthanoid Dopant and n/o substitution on the electronic structure and luminescent properties of lanthanum silicon oxynitride phosphors. In Ohji T, Singh M, Halbig M, editors, Advanced Processing and Manufacturing Technologies for Nanostructured and Multifunctional Materials II: A Collection of Papers Presented at the 39th International Conference on Advanced Ceramics and Composites. American Ceramic Society. 2016. p. 55-63. (Ceramic Engineering and Science Proceedings; No. 6, Vol. 36). doi: 10.1002/9781119211662.ch7
Kim B, Liu P, Ergönenc Z, Toschi A, Khmelevskyi S, Franchini C. Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO3. Physical Review B. 2016;94(24):241113. doi: 10.1103/PhysRevB.94.241113
Pinterich T, Vrtala A, Kaltak M, Kangasluoma J, Lehtipalo K, Petaja T et al. The versatile size analyzing nuclei counter (vSANC). Aerosol Science and Technology. 2016;50(9):947-958. doi: 10.1080/02786826.2016.1210783
2015
Lazar P, Bučko T, Hafner J. Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble. Physical Review B. 2015 Dec 1;92(22):224302. 224302. doi: 10.1103/PhysRevB.92.224302
Molina-Sánchez A, Hummer K, Wirtz L. Vibrational and optical properties of MoS2: From monolayer to bulk. Surface Science Reports. 2015 Dec;70(4):554-586. doi: 10.1016/j.surfrep.2015.10.001
Galler A, Taranto C, Wallerberger M, Kaltak M, Kresse G, Sangiovanni G et al. Screened moments and absence of ferromagnetism in FeAl. Physical Review B. 2015 Nov 30;92(20):205132. doi: 10.1103/PhysRevB.92.205132
Hummel F, Kresse G, Dyre JC, Pedersen UR. Hidden scale invariance of metals. Physical Review B. 2015 Nov 23;92(17):174116. doi: 10.1103/PhysRevB.92.174116
Miao M, Wang X, Brgoch J, Spera F, Jackson MG, Kresse G et al. Anionic Chemistry of Noble Gases: Formation of Mg-NG (NG = Xe, Kr, Ar) Compounds under Pressure. Journal of the American Chemical Society. 2015 Nov 11;137(44):14122-14128. doi: 10.1021/jacs.5b08162
Ibrahim IAM, Lenčéš Z, Benco L, Šajgalík P. Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom. Journal of the European Ceramic Society / European Ceramic Society. Journal. 2015 Oct;35(12):3249-3253. doi: 10.1016/j.jeurceramsoc.2015.02.028
Krajci M, Tsai AP, Hafner J. Understanding the selectivity of methanol steam reforming on the (111) surfaces of NiZn, PdZn and PtZn: Insights from DFT. Journal of Catalysis. 2015 Oct;330:6-18. 11801. doi: 10.1016/j.jcat.2015.06.020
Grüneis A. A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal. Journal of Chemical Physics. 2015 Sept 14;143(10):102817. doi: 10.1063/1.4928645
Michaelides A, Martinez TJ, Alavi A, Kresse G, Manby FR. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. Journal of Chemical Physics. 2015 Sept 14;143(10):102601. doi: 10.1063/1.4930182
Klimes J, Kaltak M, Maggio E, Kresse G. Singles correlation energy contributions in solids. Journal of Chemical Physics. 2015 Sept 14;143(10):102816. doi: 10.1063/1.4929346
Bucko T, Hafner J. The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites. Journal of Catalysis. 2015 Sept;329:32-48. doi: 10.1016/j.jcat.2015.04.015
Oroszlany L, Deak A, Simon E, Khmelevskyi S, Szunyogh L. Magnetism of Gadolinium: A First-Principles Perspective. Physical Review Letters. 2015 Aug 26;115(9):096402. doi: 10.1103/PhysRevLett.115.096402
Liu P, Khmelevskyi S, Kim B, Marsman M, Li D, Chen XQ et al. Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT. Physical Review B. 2015 Aug 19;92(5):054428. doi: 10.1103/PhysRevB.92.054428
Grüneis A. Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO. Physical Review Letters. 2015 Aug 6;115(6):066402. doi: 10.1103/PhysRevLett.115.066402
Showing entries 261 - 280 out of 632