Theoretical Atomic-scale Physics

  1. 2017
  2. Published

    Structural Analysis Algorithms for Nanomaterials. / Larsen, Peter Mahler; Schiøtz, Jakob (Main supervisor); Schmidt, Søren (Supervisor).

    Department of Physics, Technical University of Denmark, 2017. 151 p.

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

  3. Published
  4. Published

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

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

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

  5. Published

    Sustainable solar fuels and electricity through discovery and prototyping of new materials. / Crovetto, Andrea; Kuhar, Korina; Pandey, Mohnish; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel; Hansen, Ole; Seger, Brian; Vesborg, Peter Christian Kjærgaard; Chorkendorff, Ib.

    Book of Abstracts, Sustain 2017. Technical University of Denmark (DTU), 2017. M-1.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2017

  6. 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

  7. 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

  8. 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

  9. Published

    Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution  . / Rao, Reshma R. ; Kolb, Manuel J. ; Halck, Niels Bendtsen; Pedersen, Anders Filsøe; Mehta, Apurva; You, Hoydoo ; Stoerzinger, Kelsey A. ; Feng, Zhenxing ; Hansen, Heine Anton; Zhou, Hua ; Giordano, Livia ; Rossmeisl, Jan; Vegge, Tejs; Chorkendorff, Ib; Stephens, Ifan; Shao-Horn, Yang.

    In: Energy & Environmental Science, Vol. 10, No. 12, 2017, p. 2626-2637.

    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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