Theoretical atomic scale design

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  1. 2013
  2. Published

    Absorption spectra of trapped holes in anatase TiO2. / Zawadzki, Pawel.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 17, 2013, p. 8647-8651.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  3. Published

    Avoiding pitfalls in the modeling of electrochemical interfaces. / Björketun, Mårten; Zeng, Zhenhua; Ahmed, Rizwan; Tripkovic, Vladimir; Thygesen, Kristian S.; Rossmeisl, Jan.

    In: Chemical Physics Letters, Vol. 555, 2013, p. 145-148.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  4. Published

    Catalytic Conversion of Carbohydrates. / Osmundsen, Christian Mårup; Dahl, Søren (Supervisor); Taarning, Esben (Supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 66 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2013

  5. Published

    Development of new catalysts for water electrolysis. / Hernandez-Fernandez, Patricia (Author); Paoli, Elisa Antares (Author); Frydendal, Rasmus (Author); Stephens, Ifan (Author); Rossmeisl, Jan (Author); Chorkendorff, Ib (Author).

    2013. International Symposium on Water Electrolysis and Hydrogen as part of the future Renewable Energy System, Copenhagen, Denmark, 10-05-13.

    Publication: Research › Sound/Visual production (digital) – Annual report year: 2013

  6. Published

    DFT based study of transition metal nano-clusters for electrochemical NH3 production. / Howalt, Jakob Geelmuyden; Bligaard, Thomas ; Rossmeisl, Jan; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 7785-7795.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  7. Published

    DFT+U study of polaronic conduction in Li2O2 and Li2CO3 : Implications for Li-air batteries. / García Lastra, Juan Maria; Myrdal, J.S.G.; Christensen, Rune; Thygesen, K.S.; Vegge, T.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 11, 2013, p. 5568-5577.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  8. Published

    DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-air Batteries. / García Lastra, Juan Maria; Mýrdal, Jón Steinar Garðarsson; Christensen, Rune; Thygesen, Kristian Sommer; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, 2013, p. 5568-5577.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  9. Published

    First Principles Investigation of Zinc-anode Dissolution in Zinc-air Batteries. / Siahrostami, Samira; Tripkovic, Vladimir; Lundgård, Keld Troen; Jensen, Kristian E.; Hansen, Heine A.; Hummelshøj, Jens Strabo; Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs; Nørskov, Jens K.; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 6416-6421.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  10. Published

    Generalized trends in the formation energies of perovskite oxides. / Zeng, Zhenhua; Calle-Vallejo, Federico; Mogensen, Mogens Bjerg; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 20, 2013, p. 7526-7533.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  11. Published

    Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction. / Björketun, Mårten E.; Tripkovic, Vladimir; Skúlason, Egill; Rossmeisl, Jan.

    In: Catalysis Today, Vol. 202, 2013, p. 168-174.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  12. Published

    Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes.. / Zeng, Zhenhua; Björketun, Mårten E; Ebbesen, Sune; Mogensen, Mogens B; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 18, 2013, p. 6769-6772.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  13. Published

    Oxygen reduction and evolution at single-metal active sites : Comparison between functionalized graphitic materials and protoporphyrins. / Calle-Vallejo, F.; Martínez, J.I.; García Lastra, Juan Maria; Abad, E.; Koper, M.T.M.

    In: Surface Science, Vol. 607, 2013, p. 47-53.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  14. Published

    Random phase approximation applied to solids, molecules, and graphene-metal interfaces : From van der Waals to covalent bonding. / Olsen, Thomas; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 87, No. 7, 2013, p. 075111.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  15. Published

    Valence photoelectron spectra of alkali bromides calculated within the propagator theory. / Karpenko, Alexander; Iablonskyi, Denys; Aksela, Helena.

    In: Journal of Chemical Physics, Vol. 138, No. 16, 2013, p. 164315.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  16. 2012
  17. Published

    Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method. / Chen, Jingzhe; Thygesen, Kristian S.; Jacobsen, Karsten W.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 15, 2012, p. 155140.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  18. Published

    A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. / Skulason, Egill; Bligaard, Thomas; Gudmundsdottir, Sigrıdur; Studt, Felix; Rossmeisl, Jan; Abild-Pedersen, Frank; Vegge, Tejs; Jonsson, Hannes; Nørskov, Jens Kehlet.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 3, 2012, p. 1235-1245.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  19. Published

    Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts : In Situ XAS and DFT Study. / Friebel, Daniel; Viswanathan, Venkatasubramanian; Miller, Daniel J.; Anniyev, Toyli; Ogasawara, Hirohito; Larsen, Ask H.; O’Grady, Christopher P.; Nørskov, Jens K.; Nilsson, Anders.

    In: American Chemical Society. Journal, Vol. 134, No. 23, 2012, p. 9664-9671.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  20. Published

    Bifunctional anode catalysts for direct methanol fuel cells. / Rossmeisl, Jan; Ferrin, Peter; Tritsaris, Georgios; Nilekar, Anand Udaykumar; Koh, Shirlaine; Bae, Sang Eun; Brankovic, Stanko R.; Strasser, Peter; Mavrikakis, Manos.

    In: Energy & Environmental Science, Vol. 5, No. 8, 2012, p. 8335-8342.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  21. Published

    Carbon sp chains in graphene nanoholes. / Castelli, Ivano Eligio; Ferri, Nicola; Onida, Giovanni; Manini, Nicola.

    In: Journal of Physics: Condensed Matter, Vol. 24, No. 10, 2012, p. 104019.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  22. Published

    Computational Materials Repository. / Landis, David.

    Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2012. 228 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2012

  23. Published

    Computational screening of perovskite metal oxides for optimal solar light capture. / Castelli, Ivano Eligio; Olsen, Thomas; Datta, Soumendu; Dahl, Søren; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Energy & Environmental Science, 2012.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  24. Published

    Construction of New Electronic Density Functionals with Error Estimation Through Fitting. / Petzold, V.; Bligaard, T.; Jacobsen, K. W.

    In: Topics in Catalysis, Vol. 55, No. 5-6, 2012, p. 402-417.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  25. Published

    Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study. / Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 24, 2012, p. 241404.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  26. Published

    Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. / Wellendorff, Jess; Lundgård, Keld Troen; Møgelhøj, Andreas; Petzold, Vivien Gabriele; Landis, David; Nørskov, Jens K.; Bligaard, Thomas; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 23, 2012, p. 235149.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  27. Published

    Design of an Active Site towards Optimal Electrocatalysis : Overlayers, Surface Alloys and Near‐Surface Alloys of Cu/Pt(111). / Bandarenka, Aliaksandr S.; Varela Gasque, Ana Sofia; Karamad, Mohammedreza; Vallejo, Federico Calle; Bech, Lone; Pérez Alonso, Francisco; Rossmeisl, Jan; Stephens, Ifan E. L.; Chorkendorff, Ib.

    In: Angewandte Chemie, Vol. 124, No. 47, 2012, p. 12015-12018.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

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