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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2013 - 2013

15 records

1. Z. Wang, X. Hao, S. Gerhold, Z. Novotny, C. Franchini, E. McDermott, K. Schulte, M. Schmid, U. Diebold:
   "Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO₃(110)-(4 × 1)";
   Journal of Physical Chemistry C, 117 (2013), 26060 - 26069.
   
   
2. X. Rocquefelte, K. Schwarz, P. Blaha, S. Kumar, J. van den Brink:
   "Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide";
   Nature Communications, 4 (2013), 2511.
   
   
3. D. Koller, P. Blaha, F. Tran:
   "Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter";
   Journal of Physics: Condensed Matter, 25 (2013), 435503.
   
   
4. K. Schwarz, R. Breitling, C. Allen:
   "Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering";
   Computation, 1 (2013), 27 - 30.
   
   
5. V. Kahlenberg, L. Perfler, J. Konzett, P. Blaha:
   "Structural, Spectroscopic, and Computational Studies on Tl₄Si₅O₁₂: A Microporous Thallium Silicate";
   Inorganic Chemistry, 52 (2013), 8941 - 8949.
   
   
6. G. Parkinson, Z. Novotny, G. Argentero, M. Schmid, J. Pavelec, R. Kosak, P. Blaha, U. Diebold:
   "Carbon monoxide-induced adatom sintering in a Pd-Fe_{3}O_{4} model catalyst";
   Nature Materials, 12 (2013), 724 - 728.
   
   More information
   
   
7. R. Laskowski, P. Blaha, F. Tran:
   "Assessment of DFT functionals with NMR chemical shifts";
   Physical Review B, 87 (2013), 195130.
   
   
8. K. Virdi, Y. Kauffmann, C. Ziegler, P. Ganter, B. Lotsch, W. Kaplan, P. Blaha, C. Scheu:
   "Electronic structure of KCa₂Nb₃O₁₀ as envisaged by density functional theory and valence electron energy loss spectroscopy";
   Physical Review B, 87 (2013), 115108.
   
   
9. A. Botana, V. Pardo, D. Baldomir, P. Blaha:
   "Conducting states caused by a surface electric dipole in CrN(001) very thin films";
   Physical Review B, 87 (2013), 075114.
   
   
10. E. Assmann, P. Blaha, R. Laskowski, K. Held, S. Okamoto, G. Sangiovanni:
    "Oxide Heterostructures for Efficient Solar Cells";
    Physical Review Letters, 110 (2013), 078701.
    
    
11. L. Winterfeld, L. Agapito, Y. Li, N. Kioussis, P. Blaha, Y. Chen:
    "Strain-induced topological insulator phase transition in HgSe";
    Physical Review B, 87 (2013), 075143.
    
    
12. W. Wang, J. Mariot, M. Richter, O. Heckmann, W. Ndiaye, P. De Padova, A. Taleb-Ibrahimi, P. Le Fevre, F. Bertran, F. Bondino, E. Magnano, J. Krempasky, P. Blaha, C. Cacho, F. Parmigiani, K. Hricovini:
    "Fe t_2g band dispersion and spin polarization in thin films of Fe₃O₄(0 0 1)/MgO(0 0 1): Half-metallicity of magnetite revisited";
    Physical Review B, 87 (2013), 085118.
    
    
13. M. Inamdar, M. Kriegisch, A. Sidorenko, H. Müller, A. Prokofiev, P. Blaha, S. Paschen:
    "Quantum oscillations in ultra pure PtSn₄";
    Solid State Phenomena, 194 (2013), 88 - 91.
    
    
14. N. Sodre, J. Garcia, L. Assali, P. Gonzales-Ormeno, P. Blaha, H.M. Petrilli, C. Schön:
    "Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo-Fe as a test case";
    Physica Status Solidi B - Basic Solid State Physics, 250 (2013), 77 - 85.
    
    

1. F. Tran, T. Wesolowski:
   "Semilocal Approximations for the Kinetic Energ";
   in: "Recent Progress in Orbital-free Density Functional Theory", issued by: Wesolowski, Tomasz A. ; Wang, Yan Alexander; World Scientific, 2013, 429 - 442.