Theoretical atomic scale design

  1. 2015
  2. Published

    Towards first principles modeling of electrochemical electrode-electrolyte interfaces. / Nielsen, Malte; Björketun, Mårten; Hansen, Martin Hangaard; Rossmeisl, Jan.

    In: Surface Science, Vol. 631, 2015, p. 2-7.

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

  3. 2014
  4. Published

    Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. / Lysgaard, Steen; Landis, David Dominic; Bligaard, Thomas ; Vegge, Tejs.

    In: Topics in Catalysis, Vol. 57, No. 1-4, 2014, p. 33-39.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  5. Published
  6. Published

    H2 production through electro-oxidation of SO2 : identifying the fundamental limitations. / Kriek, Roelof J.; Rossmeisl, Jan; Siahrostami, Samira; Björketun, Mårten.

    In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 16, No. 20, 2014, p. 9572-9579.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

  7. Published

    New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations. / Castelli, Ivano Eligio; Hüser, Falco; Pandey, Mohnish; Li, Hong; Thygesen, Kristian Sommer; Seger, Brian; Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand; Jacobsen, Karsten Wedel.

    In: Advanced Energy Materials, 2014, p. 1400915.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

  8. Published

    On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. / Falsig, Hanne; Shen, Juan; Khan, Tuhin Suvra; Guo, Wei; Jones, Glenn; Dahl, Søren; Bligaard, Thomas .

    In: TOPICS IN CATALYSIS, Vol. 57, No. 1-4, 2014, p. 80-88.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

  9. Published
  10. 2013
  11. 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-reviewJournal article – Annual report year: 2013

  12. Published
  13. Published
  14. Published
  15. Published
  16. Published
  17. Published

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

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

    Publication: ResearchPh.D. thesis – Annual report year: 2013

  18. Published
  19. Published

    Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2–y2–d3z2r2 Gap a Direct Reflection of the Distortion?. / García-Fernández, Pablo; Barriuso, María Teresa; García Lastra, Juan Maria; Moreno, Miguel; Aramburu, José Antonio.

    In: Journal of Physical Chemistry Letters, Vol. 4, 2013, p. 2385-2390.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  20. Published
  21. Published

    Cu2+ in Layered Compounds : Origin of the Compressed Geometry in the Model System K2ZnF4:Cu2+. / Aramburu, J. A.; García Lastra, Juan Maria; García-Fernández, P.; Barriuso, M. T.; Moreno, M.

    In: Inorganic Chemistry, Vol. 52, No. 12, 2013, p. 6923–6933.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  22. Published
  23. 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: ResearchSound/Visual production (digital) – Annual report year: 2013

  24. Published
  25. Published

    DFT Study On Effects of CO2 Contamination in Non-Aqueous Li-Air Batteries. / Mekonnen, Yedilfana Setarge; Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs.

    In: W S S A Meeting Abstracts (Online), Vol. MA2013-02, No. 8, 2013, p. 20591-20591.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2013

  26. Published
  27. Published
  28. Published
  29. Published

    Electronic structure of Fe- vs. Ru-based dye molecules. / Johnson, Phillip S.; Cook, Peter L.; Zegkinoglou, Ioannis; García Lastra, Juan Maria; Rubio, Angel; Ruther, Rose E.; Hamers, Robert J.; Himpsel, F. J.

    In: Journal of Chemical Physics, Vol. 138, No. 4, 2013, p. 044709.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  30. Published
  31. Published

    Energy level alignment and quantum conductance of functionalized metal-molecule junctions : Density functional theory versus GW calculations. / Jin, Chengjun; Strange, Mikkel; Markussen, Troels; Solomon, Gemma C.; Thygesen, Kristian Sommer.

    In: Journal of Chemical Physics, Vol. 139, No. 18, 2013, p. 184307.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  32. 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-reviewJournal article – Annual report year: 2013

  33. 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-reviewJournal article – Annual report year: 2013

  34. Published

    Influence of axial and peripheral ligands on the electronic structure of titanium phthalocyanines. / Pickup, David F.; García Lastra, Juan Maria; Rogero, Celia; Rubio, Angel; Ortega, J. Enrique; Zegkinoglou, Ioannis; Johnson, Phillip S.; Himpsel, F.J.; Ballesteros, Beatriz; Ganivet, Carolina R.; De La Torre, Gema; Cook, Peter L.; De Groot, Frank.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 9, 2013, p. 4410-4420.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  35. Published
  36. 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-reviewJournal article – Annual report year: 2013

  37. Published

    Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis : A DFT Study. / Varley, J. B.; Hansen, H. A.; Ammitzbøll, Nadia Luciw; Grabow, L. C.; Peterson, A. A.; Rossmeisl, J.; Nørskov, J. K.

    In: A C S Catalysis, Vol. 3, No. 11, 2013, p. 2640-2643.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  38. Published

    Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides. / Calle-Vallejo, Federico; Inoglu, Nilay G.; Su, Hai-Yan; Martínez, José I.; Man, Isabela C.; Koper, Marc T. M.; Kitchin, John R.; Rossmeisl, Jan.

    In: Chemical Science, Vol. 4, No. 3, 2013, p. 1245-1249.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  39. Published

    On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. / Lausche, Adam C.; Medford, Andrew J.; Khan, Tuhin Suvra; Xu, Yue; Bligaard, Thomas; Abild-Pedersen, Frank; Nørskov, Jens K.; Studt, Felix.

    In: Journal of Catalysis, Vol. 307, 2013, p. 275-282.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  40. 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-reviewJournal article – Annual report year: 2013

  41. Published

    Origin of Small Barriers in Jahn–Teller Systems : Quantifying the Role of 3d–4s Hybridization in the Model System NaCl:Ni+. / Barriuso, M. T.; Ortiz-Sevilla, B.; Aramburu, J. A.; García-Fernández, P.; García Lastra, Juan Maria; Moreno, M.

    In: Inorganic Chemistry, Vol. 52, No. 16, 2013, p. 9338-9348.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  42. 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-reviewJournal article – Annual report year: 2013

  43. Published

    Performance of genetic algorithms in search for water splitting perovskites. / Jain, A.; Castelli, Ivano Eligio; Hautier, G.; Bailey, D.H. ; Jacobsen, Karsten Wedel.

    In: Journal of Materials Science, Vol. 48, No. 19, 2013, p. 6519-6534.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  44. Published

    pH in atomic scale simulations of electrochemical interfaces. / Rossmeisl, Jan; Chan, Karen; Ahmed, Rizwan; Tripkovic, Vladimir; Björketun, Mårten E.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 25, 2013, p. 10321-10325.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  45. Published

    Phonon interference effects in molecular junctions. / Markussen, Troels.

    In: Journal of Chemical Physics, Vol. 139, No. 24, 2013, p. 244101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

  46. Published

    Plasmons in metallic monolayer and bilayer transition metal dichalcogenides. / Andersen, Kirsten; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 88, No. 15, 2013, p. 155128.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  47. Published

    Quantitatively accurate calculations of conductance and thermopower of molecular junctions. / Markussen, Troels; Jin, Chengjun; Thygesen, Kristian Sommer.

    In: Physica Status Solidi. B: Basic Research, Vol. 250, No. 11, 2013, p. 2394-2402.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  48. Published
  49. Published

    Quasiparticle GW calculations within the GPAW electronic structure code. / Hüser, Falco; Thygesen, Kristian Sommer (Supervisor).

    Department of Physics, Technical University of Denmark, 2013. 140 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2013

  50. Published
  51. Published

    SO2 - An indirect source of energy. / Kriek, R.J.; Van Ravenswaay, J.P.; Potgieter, M.; Calitz, A.; Lates, V.; Björketun, Mårten; Siahrostami, Samira; Rossmeisl, Jan.

    In: Southern African Institute of Mining and Metallurgy. Journal, Vol. 113, No. 8, 2013, p. 593-604.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  52. Published
  53. Published

    Tandem cathode for proton exchange membrane fuel cells. / Siahrostami, Samira; Björketun, Mårten E.; Strasser, Peter; Greeley, Jeff; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 23, 2013, p. 9326-9334.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

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