Theoretical Atomic-scale Physics

  1. 2017
  2. 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

  3. Published
  4. Published

    Phonon limited electronic transport in Pb. / Rittweger, Florian; Hinsche, Nicki Frank; Mertig, Ingrid.

    In: Journal of Physics: Condensed Matter, Vol. 29, No. 35, 355501, 2017.

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

  5. Accepted/In press

    Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments. / Castelli, Ivano Eligio; Man, Isabela-Costinela; Soriga, Stefan-Gabriel; Parvulescu, Vasile; Halck, Niels Bendtsen; Rossmeisl, Jan.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 2017.

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

  6. Published

    Surface theorem for the Chern-Simons axion coupling. / Olsen, Thomas; Taherinejad, Maryam ; Vanderbilt, David ; Souza, Ivo.

    In: Physical Review B Condensed Matter, Vol. 95, 075137, 2017.

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

  7. Published

    Temperature dependent photoreflectance study of Cu2SnS3 thin films produced by pulsed laser deposition. / Raadik, T.; Grossberg, M.; Krustok, J.; Kauk-Kuusik, M.; Crovetto, Andrea; Ettlinger, Rebecca Bolt; Hansen, O.; Schou, Jørgen.

    In: Applied Physics Letters, Vol. 110, No. 26, 261105, 2017.

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

  8. Published

    The Atomic Simulation Environment - A Python library for working with atoms. / Larsen, Ask Hjorth; Mortensen, Jens Jørgen; Blomqvist, Jakob; Castelli, Ivano Eligio; Christensen, Rune; Dulak, Marcin; Friis, Jesper; Groves, Michael; Hammer, Bjørk; Hargus, Cory; Hermes, Eric; C. Jennings, Paul; Jensen, Peter Bjerre; Kermode, James; Kitchin, John; Kolsbjerg, Esben; Kubal, Joseph ; Kaasbjerg, Kristen; Lysgaard, Steen; Maronsson, Jon Bergmann; Maxson, Tristan; Olsen, Thomas; Pastewka, Lars; Peterson, Andrew; Rostgaard, Carsten; Schiøtz, Jakob; Schütt, Ole; Strange, Mikkel; Thygesen, Kristian Sommer; Vegge, Tejs; Vilhelmsen, Lasse; Walter, Michael; Zeng, Zhenhua; Jacobsen, Karsten Wedel.

    In: Journal of Physics: Condensed Matter, Vol. 29, 273002, 2017.

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

  9. Published

    Time-of-Flight Three Dimensional Neutron Diffraction in Transmission Mode for Mapping Crystal Grain Structures. / Cereser, Alberto; Strobl, Markus; Hall, Stephen A.; Steuwer, Axel; Kiyanagi, Ryoji; Tremsin, Anton S.; Bergbäck Knudsen, Erik; Shinohara, Takenao; Willendrup, Peter Kjær; Bastos da Silva Fanta, Alice; Iyengar, Srinivasan; Larsen, Peter Mahler; Hanashima, Takayasu; Moyoshi, Taketo; Kadletz, Peter M; Krooß, Philipp; Niendorf, Thomas; Sales, Morten; Schmahl, Wolfgang W.; Schmidt, Søren.

    In: Scientific Reports, Vol. 7, No. 1, 9561, 2017.

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

  10. Published

    Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study. / Pandey, Mohnish; Thygesen, Kristian Sommer.

    In: Journal of Physical Chemistry C, Vol. 121, No. 25, 2017, p. 13593-13598.

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

  11. 2016
  12. Published

    Atomic scale analysis of sterical effects in the adsorption of 4,6-dimethyldibenzothiophene on a CoMoS hydrotreating catalyst. / Grønborg, Signe S.; Šaric, Manuel; Moses, Poul Georg; Rossmeisl, Jan; Lauritsen, Jeppe V.

    In: Journal of Catalysis, Vol. 344, 2016, p. 121-128.

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

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