Atomic scale modelling and materials

  1. 2017
  2. Published

    Addressing uncertainty in atomistic machine learning. / Peterson, Andrew A. ; Christensen, Rune; Khorshidi, Alireza .

    In: Physical Chemistry Chemical Physics, Vol. 2017, No. 18, 2017, p. 10978-10985.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  3. Published
  4. Published
  5. Published
  6. Published

    Error Mitigation in Computational Design of Sustainable Energy Materials. / Christensen, Rune; Vegge, Tejs (Supervisor); Hansen, Heine Anton (Supervisor).

    Department of Energy Conversion and Storage, Technical University of Denmark, 2017. 210 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2017

  7. Published

    Fe-Ni Nanoparticles: A Multiscale First-Principles Study to Predict Geometry, Structure, and Catalytic Activity. / Teeriniemi, Juhani ; Melander, Marko; Lipasti, Saana ; Hatz, Richard ; Laasonen, Kari .

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 121, No. 3, 2017, p. 1667-1674.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  8. Published

    How covalence breaks adsorption-energy scaling relations and solvation restores them. / Vallejo, Federico Calle; Krabbe, Alexander; García Lastra, Juan Maria.

    In: Chemical Science, Vol. 8, No. 1, 2017, p. 124-130.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  9. Published

    Intrinsic Conductivity in Magnesium-Oxygen Battery Discharge Products: MgO and MgO2. / Smith, Jeffrey G.; Naruse, Junichi; Hiramatsu, Hidehiko; Siegel, Donald Jason.

    In: Chemistry of Materials, Vol. 29, No. 7, 2017, p. 3152-3163.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  10. Published

    Jahn-Teller and Non-Jahn-Teller Systems Involving CuF64- Units: Role of the Internal Electric Field in Ba2ZnF6:Cu2+ and Other Insulating Systems. / Aramburu, J. A.; Garcia-Fernandez, P.; García Lastra, Juan Maria; Moreno, M.

    In: Journal of Physical Chemistry C, Vol. 121, No. 9, 2017, p. 5215-5224.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  11. Published

    Large Differences in the Optical Spectrum Associated with the Same Complex: The Effect of the Anisotropy of the Embedding Lattice. / Aramburu, José Antonio; García-Fernández, Pablo; García Lastra, Juan Maria; Moreno, Miguel.

    In: Inorganic Chemistry, Vol. 56, No. 15, 2017, p. 8944-8953.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

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