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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
2018 - 2018

27 records


Publications in Scientific Journals


  1. D. Müller, C. Knoll, T. Ruh, W. Artner, Jan Welch, H. Peterlik, E. Eitenberger, G. Friedbacher, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
    "Thermochemical Energy Storage: Calcium Doping Facilitates Water Dissociation in Magnesium Oxide (Adv. Sustainable Syst. 1/2018)";
    Advanced Sustainable Systems, 2 (2018), 1.

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  2. F. Tran, P. Blaha:
    "Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density";
    Physical Review Materials, 2 (2018), 120801(R).

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  3. F. Karsai, M. Humer, E. Flage-Larsen, P. Blaha, G. Kresse:
    "Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride";
    Physical Review B, 98 (2018), 235205.

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  4. E. Gossett, C. Toher, C. Oses, O. Isayev, F. Legrain, F. Rose, E. Zurek, J. Carrete, N. Mingo, A. Tropsha, S. Curtarolo:
    "AFLOW-ML: A RESTful API for machine-learning predictions of materials properties";
    Computational Materials Science, 152 (2018), 134 - 145.

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  5. V. Goméz-Gonzaléz, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L. Gallego, L. Varela:
    "Density Functional Study of Charge Transfer at the Graphene/Ionic Liquid Interface";
    The Journal of Physical Chemistry C, 122 (2018), 15070 - 15077.

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  6. J. Carrete, B. Vermeersch, L. Thumfart, R. Kakodkar, G. Trevisi, P. Frigeri, L. Seravalli, J. Feser, A. Rastelli, N. Mingo:
    "Predictive Design and Experimental Realization of InAs/GaAs Superlattices with Tailored Thermal Conductivity";
    The Journal of Physical Chemistry C, 122 (2018), 4054 - 4062.

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  7. Y. Zhu, J. Carrete, Q. Meng, N. Mingo, P. Jiang, B. Xinhe:
    "Independently tuning the power factor and thermal conductivity of SnSe via Ag2S addition and nanostructuring";
    Journal of Materials Chemistry A, 6 (2018), 7959 - 7966.

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  8. B. Dongre, J. Carrete, N. Mingo, G.K.H. Madsen:
    "Ab-inito lattice thermal conductivity of bulk and thin-film α-Al2O3";
    MRS Communications, 8 (2018), 3; 1119 - 1123.

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  9. F. Legrain, A. Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen, N. Mingo:
    "Vibrational properties of metastable polymorph structures by machine learning";
    Journal of Chemical Information and Modeling, 58 (2018), 6 pages.

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  10. A. Katre, J. Carrete, T. Wang, G.K.H. Madsen, N. Mingo:
    "Phonon transport unveils the prevalent point defects in GaN";
    Physical Review Materials, 2 (2018), 5.

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  11. G.K.H. Madsen, J. Carrete, M. J. Verstraete:
    "BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients";
    Computer Physics Communications, 231 (2018), 140; 145 pages.

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  12. B. Dongre, J. Carrete, A. Katre, N. Mingo, G.K.H. Madsen:
    "Resonant phonon scattering in semiconductors";
    Journal of Materials Chemistry C, 6 (2018), 4961 - 4967.

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  13. R. Stern, T. Wang, J. Carrete, N. Mingo, G.K.H. Madsen:
    "The influence of point defects on the thermal conductivity in FeSi";
    Physical Review B, 97 (2018), 195201.

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  14. M. Arrigoni, J. Carrete, N. Mingo, G.K.H. Madsen:
    "First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder";
    Physical Review B, 98 (2018), 115205.

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  15. T. Dörr, L. Deilmann, G.M. Haselmann, A. Cherevan, Z. Peng, P. Blaha, P. De Oliveira, T. Kraus, D. Eder:
    "Ordered Mesoporous TiO2 Gyroids: Effects of Pore Architecture and Nb‐Doping on Photocatalytic Hydrogen Evolution under UV and Visible Irradiation";
    Advanced Energy Materials, 1 (2018), 1802566.

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  16. F. Tran, P. Kovacs, L. Kalantari, G.K.H. Madsen, P. Blaha:
    "Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids";
    Journal of Chemical Physics, 149 (2018), 144105.

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  17. D. Müller, C. Knoll, T. Ruh, W. Artner, Jan Welch, H. Peterlik, E. Eitenberger, G. Friedbacher, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
    "Calcium Doping Facilitates Water Dissociation in Magnesium Oxide";
    Advanced Sustainable Systems, 2 (2018), 1; 17000961 - 17000966.

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  18. S. Ehsan, A. Tröster, F. Tran, P. Blaha:
    "DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3";
    Physical Review Materials, 2 (2018), 093610.

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  19. H. Yang, J. Gaudet, A. Aczel, D. Graf, P. Blaha, B. Gaulin, F. Tafti:
    "Interplay of magnetism and transport in HoBi";
    Physical Review B, 98 (2018), 045136.

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  20. J. Evers, B. Krumm, Q. Axthammer, J. Martens, P. Blaha, F. Steemann, T. Reith, T. Klapötke:
    "Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide";
    Journal of Physical Chemistry A, 122 (2018), 3287 - 3292.

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  21. S. Höfinger, T. Ruh, E. Haunschmid:
    "Fast Approximate Evaluation of Parallel Overhead from a Minimal Set of Measured Execution Times";
    Parallel Processing Letters, 28 (2018), 1850003 - 1850014.

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  22. A. Genoni, L. Bucinsky, N. Claiser, J. Contreras-Garcia, B. Dittrich, P. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J. Gillet, D. Jayatilaka, P. Macchi, A. Madsen, L. Massa, C. Matta, K. Merz, P. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky:
    "Quantum Crystallography: Current Developments and Future Perspectives";
    Chemistry - A European Journal, 1 (2018), 1 - 2.

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  23. F. Tran, S. Ehsan, P. Blaha:
    "Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement";
    Physical Review Materials, 2 (2018), 023802.

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  24. F. Kraushofer, Z. Jakub, M. Bichler, J. Hulva, P. Drmota, M. Weinold, M. Schmid, M. Setvin, U. Diebold, P. Blaha, G. Parkinson:
    "Atomic-Scale Structure of the Hematite α-Fe2O3(1102) "R-Cut" Surface";
    The Journal of Physical Chemistry C, 122 (2018), 1657 - 1669.

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  25. J. Wang, G.K.H. Madsen, R. Drautz:
    "Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study";
    Modelling and Simulation in Materials Science and Engineering, 26 (2018), 025008; 1 - 23.

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Contributions to Books


  1. K. Schwarz, P. Blaha:
    "DFT calculations of solids in the ground state";
    in: "Structures on different time scales", T. Woike, D. Schaniel (ed.); de Gruyter, Berlin, 2018, (invited), ISBN: 978-3-11-044209-0, 67 - 100.


Talks and Poster Presentations (with Proceedings-Entry)


  1. C. Knoll, D. Müller, T. Ruh, W. Artner, Jan Welch, H. Peterlik, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
    "Calcium doped Magnesium Oxide as improved Material for Thermochemical Energy Storage";
    Talk: International Conference on Renewable Energy ICREN 2018, Barcelona, Spanien; 04-25-2018 - 04-27-2018; in: "Practical Informations", Prem C (ed.); (2018), 67 - 68.