Center for Atomic-scale Materials Design

  1. 2016
  2. Published

    Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport. / Hinsche, Nicki Frank; Rittweger, Florian; Hölzer, Martin; Zahn, Peter; Ernst, Arthur; Mertig, Ingrid.

    In: Physica Status Solidi. A: Applications and Materials Science (Print), Vol. 213, No. 3, 2016, p. 672–683.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  3. Published

    A Genuine Jahn-Teller System with Compressed Geometry and Quantum Effects Originating from Zero-Point Motion. / Aramburu, José Antonio; García-Fernández, Pablo; García Lastra, Juan Maria; Moreno, Miguel.

    In: Chemphyschem, Vol. 17, No. 14, 2016, p. 2146-2156.

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

  4. Published

    Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures. / Pandey, Mohnish; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Journal of Physical Chemistry C, Vol. 120, No. 40, 2016, p. 23024-23029.

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

  5. 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

  6. Published

    Atomic-Scale Analysis of the RuO2/Water Interface under Electrochemical Conditions. / Watanabe, Eriko; Rossmeisl, Jan; Björketun, Mårten; Ushiyama, Hiroshi; Yamashita, Koichi.

    In: Journal of Physical Chemistry C, Vol. 120, No. 15, 2016, p. 8096-8103.

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

  7. Published

    Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon. / Bhowmik, Arghya; Malik, R.; Prakash, S.; Sarkar, Tanmay ; Bharadwaj, Mridula Dixit ; Aich, S.; Ghosh, Sourov.

    In: Journal of Alloys and Compounds, Vol. 665, 2016, p. 165–172.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  8. Published
  9. Published

    Defect-Tolerant Monolayer Transition Metal Dichalcogenides. / Pandey, Mohnish; Rasmussen, Filip Anselm; Kuhar, Korina; Olsen, Thomas; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Nano Letters, Vol. 16, No. 4, 2016, p. 2234-2239.

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

  10. Published
  11. Published

    Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments. / Abghoui, Younes ; Garden, Anna L. ; Howalt, Jakob Geelmuyden; Vegge, Tejs; Skúlason, Egill.

    In: A C S Catalysis, Vol. 6, 2016, p. 635–646.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

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