Publications
Showing entries 261 - 280 out of 639
2016
Ibrahim IAM, Lenčéš Z, Benco L, Šajgalík P. Lanthanide-doped LaSi3N5 based phosphors: Ab initio study of electronic structures, band gaps, and energy level locations. Journal of Luminescence. 2016 Apr;172:83-91. doi: 10.1016/j.jlumin.2015.11.033
Lejaeghere K, Bihlmayer G, Bjoerkman T, Blaha P, Bluegel S, Blum V et al. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):1415. aad3000. doi: 10.1126/science.aad3000
Benco L. Electronic Structure of Zn+-Modified Zeolite: A Density Functional Theory Study of Ferrierite. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2016 Mar 24;120(11):6031-6038. doi: 10.1021/acs.jpcc.5b12079
Reticcioli M, Profeta G, Franchini C, Continenza A. Effective band structure of Ru-doped BaFe2As2. Journal of Physics: Conference Series. 2016 Mar 1;689(1):012027. doi: 10.1088/1742-6596/689/1/012027
Kovacik R, Murthy SS, Quiroga CE, Ederer C, Franchini C. Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La,Pr,Nd,Sm,Eu, and Gd). Physical Review B. 2016 Feb 19;93(7):075139. doi: 10.1103/PhysRevB.93.075139
Maggio E, Martsinovich N, Troisi A. Continuum and atomistic description of excess electrons in TiO2. Journal of Physics: Condensed Matter. 2016 Jan 25;28(7):074004. doi: 10.1088/0953-8984/28/7/074004
He J, Franchini C, Rondinelli JM. Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials. Chemistry of Materials. 2016 Jan 12;28(1):25–29. Epub 2015 Dec 8. doi: 10.1021/acs.chemmater.5b03356
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
Showing entries 261 - 280 out of 639