Theoretical Atomic-scale Physics

  1. 2017
  2. E-pub ahead of print

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

    In: Physical Chemistry Chemical Physics, 2017.

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

  3. Published
  4. Published

    Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method. / Winther, Kirsten Trøstrup; Thygesen, Kristian Sommer.

    In: 2D materials, Vol. 4, No. 2, 025059 , 2017.

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

  5. Published
  6. 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

  7. 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

  8. Published

    Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures. / Latini, Simone; Winther, Kirsten Trøstrup; Olsen, Thomas; Thygesen, Kristian Sommer.

    In: Nano Letters, Vol. 17, No. 2, 2017, p. 938-945.

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

  9. Published

    Metal-insulator transition in disordered systems from the one-body density matrix. / Olsen, Thomas; Resta, Raffaele; Souza, Ivo.

    In: Physical Review B, Vol. 95, No. 4, 045109, 2017.

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

  10. Published

    Modeling the active sites of Co-promoted MoS2 particles by DFT. / Šaric, Manuel; Rossmeisl, Jan; Moses, Poul Georg.

    In: Physical Chemistry Chemical Physics, Vol. 19, 2017, p. 2017-2024.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  11. E-pub ahead of print

    Mononuclear Clusterfullerene Single-Molecule Magnet Containing Strained Fused-Pentagons Stabilized by a Nearly Linear Metal Cyanide Cluster. / Liu, Fupin; Wang, Song; Gao, Cong Li; Deng, Qingming; Zhu, Xianjun; Kostanyan, Aram; Westerstroem, Rasmus; Jin, Fei ; Xie, Su Yuan; Popov, Alexey A.; Greber, Thomas; Yang, Shangfeng.

    In: Angewandte Chemie, 2017.

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

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