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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
2016 - 2016

24 records


Publications in Scientific Journals

  1. W. Li, J. Carrete, G. Madsen, N. Mingo:
    "Influence of the optical-acoustic phonon coupling on phonon scattering and thermal conductivity";
    Physical Review B, 93 (2016), 205203-1 - 205203-5.
  2. R. Stern, B. Dongre, G. Madsen:
    "Extrinsic doping of the half-Heusler compounds";
    Nanotechnology, 27 (2016), 1 - 6.

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  3. A. Dewandre, O. Hellman, S. Bhattacharya, A.H. Romero, G.K.H. Madsen, M. J. Verstraete:
    "Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles";
    Physical Review Letters, 117 (2016), 27; 276601-1 - 276601-6.

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  4. R. Stern, G.K.H. Madsen:
    "Ab-initio investigation of the anomalous phonon softening in FeSi";
    Physical Review B, 94 (2016), 144304-1 - 144304-7.
  5. S. Bhattacharya, G.K.H. Madsen:
    "A novel p-type half-Heusler from high-throughput transport and defect calculations";
    Journal of Materials Chemistry C, 4 (2016), 11261 - 11268.
  6. A. Nagy, K. Schwarz:
    "Special Issue "50th Anniversary of the Kohn-Sham Theory-Advances in Density Functional Theory"";
    Computation, 4 (2016), 45.

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  7. S. Khan, P. Blaha, H. Ebert, J. Minar, O. Sipr:
    "Magnetocrystalline anisotropy of FePt: A detailed view";
    Physical Review B, 94 (2016), 144436.

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  8. L. Lukashuk, K. Föttinger, E. Kolar, Ch. Rameshan, D. Teschner, M. Hävecker, A. Knop-Gericke, N. Yigit, H. Li, E. McDermott, M. Stöger-Pollach, G. Rupprechter:
    "Operando XAS and NAP-XPS studies of preferential CO oxidation on Co3O4 and CeO2-Co3O4 catalysts";
    Journal of Catalysis, 344 (2016), 1 - 15.

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  9. F. Tran, P. Blaha, M. Betzinger, S. Blügel:
    "Approximations to the exact exchange potential: KLI versus semilocal";
    Physical Review B, 94 (2016), 165149.

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  10. K. Schwarz, L. Sham, A. Mattsson, M. Scheffler:
    "Obituary for Walter Kohn (1923-2016)";
    Computation, 4 (2016), 40.

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  11. D. Erbahar, T. Susi, X. Rocquefelte, C. Bittencourt, M. Scardamaglia, P. Blaha, P. Guttmann, G. Rotas, N. Tagmatarchis, X. Zhu, P Hitchcock, P Ewels:
    "Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water";
    Scientific Reports, 6 (2016), 35605.

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  12. W. Khan, S. Betzler, O. Sipr, J. Ciston, P. Blaha, C. Scheu, J. Minar:
    "Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes";
    Journal of Physical Chemistry C, 120 (2016), 23329 - 23338.
  13. K. Virdi, Y. Kauffmann, C. Ziegler, P. Ganter, P. Blaha, B. Lotsch, W. Kaplan, C. Scheu:
    "Band Gap Extraction from Individual Two-Dimensional Perovskite Nanosheets Using Valence Electron Energy Loss Spectroscopy";
    The Journal of Physical Chemistry C, 120 (2016), 11170 - 11179.

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  14. R. Bliem, J. van der Hoeven, J. Hulva, J. Pavelec, O. Gamba Vasquez, P. de Jongh, M. Schmid, P. Blaha, U. Diebold, G. Parkinson:
    "Dual role of CO in the stability of subnano Pt clusters at the Fe3O4(001) surface";
    PNAS, 113 (2016), 8921 - 8926.

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  15. F. Tran, J. Stelzl, P. Blaha:
    "Rungs 1 to 4 of DFT Jacobīs ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids";
    Journal of Chemical Physics, 144 (2016), 204120.

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  16. R. Gargallo-Caballero, L. Martin-Garcia, A. Quesada, C. Granados-Miralles, M. Foerster, L. Aballe, R. Bliem, G. Parkinson, P. Blaha, J. Marco, J. de la Figuera:
    "Co on Fe3O4(001): Towards precise control of surface properties";
    Journal of Chemical Physics, 144 (2016), 094704.

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  17. Z. Wang, A. Loon, A. Subramanian, S. Gerhold, E. McDermott, J. Enterkin, M. Hieckel, B. Russell, R. Green, A. Moewes, J. Guo, P. Blaha, M. Castell, U. Diebold, L. Marks:
    "Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate";
    Nano Letters, 16 (2016), 2407 - 2412.

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  18. J. Kreutzer, P. Blaha, U. Schubert:
    "Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters";
    Computational and Theoretical Chemistry, 1084 (2016), 162 - 168.

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  19. K. Lejaeghere, P. Blaha, K. Schwarz, P. Thunström et al.:
    "Reproducibility in density functional theory calculations of solids";
    Science, 351 (2016), aad3000.
  20. E. Assmann, P. Wissgott, J. Kunes, A. Toschi, P. Blaha, K. Held:
    "woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement";
    Computer Physics Communications, 202 (2016), 1 - 11.

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  21. H. Jiang, P. Blaha:
    "GW with linearized augmented plane waves extended by high-energy local orbitals";
    Physical Review B, 93 (2016), 115203.

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Contributions to Books

  1. C. Toher, C. Oses, D. Hicks, E. Gossett, F. Rose, P. Nath, D. Usanmaz, D. Ford, E. Perim, C. Calderon, J. Plata, Y. Lederer, M. Jahnátek, W. Setyawan, S. Wang, J. Xue, K. Rasch, R. Chepulskii, R. Taylor, G. Gomez, H. Shi, A. Supka, R. Al Orabi, P. Gopal, F. Cerasoli, L. Liyanage, H. Wang, I. Siloi, L. Agapito, C. Nyshadham, G. Hart, J. Carrete, F. Legrain, N. Mingo, E. Zurek, O. Isayev, A. Tropsha, S. Sanvito, R. Hanson, I. Takeuchi, M. Mehl, A. Kolmogorov, K. Y. Yang, P. DīAmico, A. Calzolari, M. Costa, R. De Gennaro, M. Nardelli, M. Fornari, O. Levy, S. Curtarolo:
    "The AFLOW Fleet for Materials Discovery";
    in: "Handbook of Materials Modeling", W. Andreoni, S. Yip (ed.); Springer, Cham, 2016, ISBN: 978-3-319-42913-7, 1 - 19.

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Contributions to Proceedings

  1. T. Ruh, P. Blaha:
    "Evaluating eigensolver schemes within the density functional theory package WIEN2k";
    in: "2016 International Conference on High Performance Computing & Simulation (HPCS)", IEEE Conference Publications, 2016, 973 - 978.

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Talks and Poster Presentations (with Proceedings-Entry)

  1. L. Felgitsch, M. Bichler, H. Grothe:
    "Macromolecular Ice Nuclei of Biological Origin and their Possible Atmospheric Relevance";
    Talk: 2nd International Conference on Atmospheric Dust, Castellaneta Marina; 06-12-2016 - 06-17-2016; in: "Scientific Research Abstracts", 5 (2016), ISBN: 978-88-7522-091-4; 54.

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