Theoretical atomic scale design

  1. 2014
  2. 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

  3. Published
  4. Published
  5. 2013
  6. 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

  7. Published
  8. Published
  9. Published
  10. Published
  11. 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

  12. Published
  13. 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. 202385-2390.

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

  14. Published
  15. 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

  16. 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

  17. Published
  18. 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

  19. Published
  20. Published

    Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex.. / Hao, Xian; Zhu, Nan; Gschneidtner, Tina; Jonsson, Elvar Ö; Zhang, Jingdong; Moth-Poulsen, Kasper; Wang, Hongda; Thygesen, Kristian S; Jacobsen, Karsten W; Ulstrup, Jens; Chi, Qijin.

    In: Nature Communications, Vol. 4, 2013, p. 2121.

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

  21. Published
  22. 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

  23. Published
  24. 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

  25. 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

  26. 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

  27. 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

  28. Published
  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. Published
  42. 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

  43. Published
  44. 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

  45. Published
  46. 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

  47. 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-reviewJournal article – Annual report year: 2013

  48. Published
  49. 2012
  50. Published
  51. 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-reviewJournal article – Annual report year: 2011

  52. 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-reviewJournal article – Annual report year: 2012

  53. 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-reviewJournal article – Annual report year: 2012

  54. 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-reviewJournal article – Annual report year: 2012

  55. Published

    Computational Materials Repository. / Landis, David.

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

    Publication: ResearchPh.D. thesis – Annual report year: 2012

  56. Published
  57. 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-reviewJournal article – Annual report year: 2012

  58. Published
  59. Published
  60. Published
  61. Published

    Electrochemical Hydrogen Evolution : Sabatier's Principle and the Volcano Plot. / Laursen, A.B.; Varela Gasque, Ana Sofia; Dionigi, F.; Fanchiu, H.; Miller, C.; Trinhammer, O.L.; Rossmeisl, J.; Dahl, S.

    In: Journal of Chemical Education, Vol. 89, No. 12, 2012, p. 1595-1599.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  62. Published
  63. Published

    First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes. / Nikolic, Branislav K.; Saha, Kamal K.; Markussen, Troels; Thygesen, Kristian S.

    In: Journal of Computational Electronics, Vol. 11, No. 1, 2012, p. 78-92.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  64. Published

    Graphene antidot lattice waveguides. / Pedersen, Jesper Goor; Gunst, Tue; Markussen, Troels; Pedersen, Thomas Garm.

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

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  65. Published

    Guest–Host Interactions Investigated by Time-Resolved X-ray Spectroscopies and Scattering at MHz Rates : Solvation Dynamics and Photoinduced Spin Transition in Aqueous Fe(bipy)32+. / Haldrup, Martin Kristoffer; Vanko, G.; Gawelda, W.; Galler, A.; Doumy, G.; March, A.M.; Kanter, E.P.; Bordage, A.; Dohn, Asmus Ougaard; Brandt van Driel, Tim; Kjær, K. S.; Lemke, H.T.; Canton, S.E.; Uhlig, J.; Sundstrom, V.; Young, L.; Southworth, S.H.; Nielsen, Martin Meedom; Bressler, C.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 116, No. 40, 2012, p. 9878-9887.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  66. Published

    Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis. / Su, Hai-Yan; Gorlin, Yelena; Man, Isabela Costinela; Vallejo, Federico Calle; Nørskov, Jens K.; Jaramillo, Thomas F.; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 40, 2012, p. 14010-14022.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  67. Published
  68. Published

    Insulators containing CuCl4X22- (X=H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)22-. / García-Fernández, P.; García Lastra, Juan Maria; Trueba, A.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 9, 2012, p. 094110.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  69. Published

    Internal electric fields and color shift in Cr3+-based gemstones. / Aramburu, J. A.; Garcia-Fernandez, P.; García Lastra, Juan Maria; Barriuso, M. T.; Moreno, M.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 24, 2012, p. 245118.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  70. Published

    Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules. / de Oteyza, D. G.; Sakko, A.; El-Sayed, A.; Goiri, E.; Floreano, L.; Cossaro, A.; García Lastra, Juan Maria; Rubio, A.; Ortega, J. E.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 7, 2012, p. 075469.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  71. Published

    Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. / Li, Lin; Larsen, Ask Hjorth; Romero, Nichols A.; Morozov, Vitali A.; Glinsvad, Christian; Abild-Pedersen, Frank; Greeley, Jeff; Jacobsen, Karsten Wedel; Nørskov, Jens K.

    In: Journal of Physical Chemistry Letters, Vol. 4, No. 1, 2012, p. 222-226.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  72. Published

    Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: a first-principles study. / Saha, Kamal K.; Blom, Anders; Thygesen, Kristian S.; Nikolic, Branislav K.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 18, 2012, p. 184426.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  73. Published

    Mechanical properties of carbynes investigated by ab initio total-energy calculations. / Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 21, 2012, p. 214110.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  74. Published

    Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. / Tripkovic, Vladimir; Abild-Pedersen, Frank; Studt, Felix; Cerri, Isotta; Nagami, Tetsuo; Bligaard, Thomas; Rossmeisl, Jan.

    In: ChemCatChem, Vol. 4, No. 2, 2012, p. 228-235.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  75. Published

    Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces. / Tritsaris, G. A.; Rossmeisl, J.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, No. 22, 2012, p. 11980-11986.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  76. Published
  77. Published

    Observation of quantum interference in molecular charge transport. / Guedon, Constant M.; Valkenier, Hennie; Markussen, Troels; Thygesen, Kristian S.; Hummelen, Jan C.; van der Molen, Sense Jan.

    In: Nature Nanotechnology, Vol. 7, No. 5, 2012, p. 304-308.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  78. Published
  79. Published

    Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces. / Zawadzki, Pawel; Laursen, Anders B.; Jacobsen, Karsten Wedel; Dahl, Søren; Rossmeisl, Jan.

    In: Energy & Environmental Science, Vol. 5, No. 12, 2012, p. 9866-9869.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  80. Published
  81. Published
  82. Published

    Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces. / Calle-Vallejo, F.; Martínez, J. I.; García Lastra, Juan Maria; Rossmeisl, J.; Koper, M. T. M.

    In: Physical Review Letters, Vol. 108, No. 11, 2012, p. 116103.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  83. Published
  84. Published
  85. Published

    Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters. / Grabow, Lars; Larsen, Britt Hvolbæk; Falsig, Hanne; Nørskov, Jens Kehlet.

    In: Topics in Catalysis, Vol. 55, No. 5-6, 2012, p. 336-344.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  86. Published

    Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111). / Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan; Jaramillo, Thomas Francisco; Pitsch, Heinz; Nørskov, Jens K.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, No. 7, 2012, p. 4698-4704.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  87. Published

    Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory. / Valdes, Alvaro; Brillet, Jeremie; Graetzel, Michael; Gudmundsdottir, Hildur; Hansen, Heine Anton; Jonsson, Hannes; Kluepfel, Peter; Kroes, Geert-Jan; Le Formal, Florian; Man, Isabela Costinela; Martins, Rafael S.; Norskov, Jens K.; Rossmeisl, Jan; Sivula, Kevin; Vojvodic, Aleksandra; Zäch, Michael.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 1, 2012, p. 49-70.

    Publication: Research - peer-reviewJournal article – Annual report year: 2011

  88. Published
  89. Published

    Study of the "Fast SCR" -like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3. / Doronkin, Dmitry E.; Fogel, Sebastian; Tamm, Stefanie; Olsson, Louise; Khan, Tuhin Suvra; Bligaard, Thomas; Gabrielsson, Pär; Dahl, Søren.

    In: Applied Catalysis B: Environmental, Vol. 113-114, 2012, p. 228-236.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  90. Published

    Sulfur poisoning and regeneration of the Ag/γ-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia. / Doronkin, Dmitry E.; Khan, Tuhin Suvra; Bligaard, Thomas; Fogel, Sebastian; Gabrielsson, Pär; Dahl, Søren.

    In: Applied Catalysis B: Environmental, Vol. 117-118, 2012, p. 49-58.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  91. Published

    Surface Disordered Ge–Si Core–Shell Nanowires as Efficient Thermoelectric Materials. / Markussen, Troels.

    In: Nano Letters, 2012.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  92. Published

    The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy. / Bork, Nicolai Christian; Eurenius, K. E. J.; Rossmeisl, Jan; Knee, C. S.; Vegge, Tejs.

    In: Journal of Applied Physics, Vol. 112, No. 3, 2012, p. 033705.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  93. Published

    The Computational Materials Repository. / Landis, David D.; Hummelshøj, Jens S.; Nestorov, Svetlozar; Greeley, Jeff; Dulak, Marcin; Bligaard, Thomas; Nørskov, Jens K.; Jacobsen, Karsten W.

    In: Computing in Science & Engineering, Vol. 14, No. 6, 2012, p. 51-57.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  94. Published

    Thermoelectric properties of disordered graphene antidot devices. / Gunst, Tue; Lu, Jing Tao; Markussen, Troels; Jauho, Antti-Pekka; Brandbyge, Mads.

    Proceedings of the 15th International Workshop on Computational Electronics. 2012.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2012

  95. Published

    Tuning the magnetic moments in zigzag graphene nanoribbons : Effects of metal substrates. / Chen, Jingzhe ; Vanin, Marco; Hu, Yibin ; Guo, Hong .

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 7, 2012, p. 075146.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  96. Published

    Understanding Periodic Dislocations in 2D Supramolecular Crystals: The PFP/Ag(111) Interface. / Goiri, E.; García Lastra, Juan Maria; Corso, M.; Adb El-Fattah, Z. M.; Ortega, J. E.; de Oteyza, D. G.

    In: Journal of Physical Chemistry Letters, Vol. 3, No. 7, 2012, p. 848-852.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  97. Published

    Understanding the electrocatalysis of oxygen reduction on platinum and its alloys. / Stephens, Ifan E. L.; Bondarenko, Alexander S.; Grønbjerg, Ulrik; Vej-Hansen, Ulrik Grønbjerg; Rossmeisl, Jan; Chorkendorff, Ib.

    In: Energy & Environmental Science, Vol. 5, No. 5, 2012, p. 6744-6762.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  98. Published

    Unifying the 2eand 4e Reduction of Oxygen on Metal Surfaces. / Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens K.

    In: Journal of Physical Chemistry Letters, Vol. 3, No. 20, 2012, p. 2948-2951.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  99. Published

    Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces. / Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens K.

    In: A C S Catalysis, Vol. 2, No. 8, 2012, p. 1654-1660.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  100. Published

    Unraveling the acoustic electron-phonon interaction in graphene. / Kaasbjerg, Kristen; Thygesen, Kristian S.; Jacobsen, Karsten W.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 16, 2012, p. 165440.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  101. Published

    Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces. / Toftelund, Anja; Man, Isabela C.; Hansen, Heine A.; Abild-Pedersen, Frank; Bligaard, Thomas; Rossmeisl, Jan; Studt, Felix.

    In: ChemCatChem, Vol. 4, No. 11, 2012, p. 1856-1861.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  102. 2011
  103. Published

    Electronic and chemical properties of graphene-based structures: : A density functional theory study. / Vanin, Marco.

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2011. 138 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2011

  104. Published

    Accurate treatment of nanoelectronics through improved description of van der Waals Interactions. / Kelkkanen, Kari André; Jacobsen, Karsten Wedel (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2011.

    Publication: ResearchPh.D. thesis – Annual report year: 2011

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