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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

24 records


Publications in Scientific Journals


  1. 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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  2. 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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  3. 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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  4. 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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  5. 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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  6. F. Legrain, A. Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen, N. Mingo:
    "Vibrational properties of metastable polymorph structures by machine learning";
    accepted for publication in Journal of Chemical Information and Modeling (2018).

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  7. 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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  8. 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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  9. 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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  10. 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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  11. 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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  12. 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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  13. 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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  14. 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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  15. 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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  16. 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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  17. 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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  18. 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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  19. 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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  20. 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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  21. 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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  22. 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.