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

    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

  5. Published
  6. 2013
  7. 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

  8. Published
  9. Published
  10. Published
  11. Published
  12. 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

  13. Published
  14. 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

  15. Published
  16. 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

  17. 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

  18. Published
  19. 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

  20. Published
  21. 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

  22. Published
  23. 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

  24. Published
  25. 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

  26. 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

  27. 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

  28. 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

  29. Published
  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. Published
  43. 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

  44. Published
  45. 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

  46. Published
  47. 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

  48. 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

  49. Published
  50. 2012
  51. Published
  52. 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

  53. 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

  54. 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

  55. 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

  56. 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

  57. Published
  58. 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

  59. Published
  60. Published
  61. Published
  62. 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

  63. Published
  64. 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

  65. 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

  66. 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

  67. 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

  68. Published
  69. 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

  70. 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

  71. 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

  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

  77. Published
  78. 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

  79. Published
  80. 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

  81. Published
  82. Published
  83. 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

  84. Published
  85. Published
  86. 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

  87. 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

  88. 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

  89. Published
  90. 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

  91. 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

  92. 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

  93. 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

  94. 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

  95. 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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 2011
  104. 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

  105. 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

  106. E-pub ahead of print

    Catalytic activity trends of CO oxidation – A DFT study. / Jiang, Tao.

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2011. 106 p.

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

  107. Published

    Trends in low-temperature fuel cell catalysis : A computational study. / Tritsaris, Georgios.

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2011. 145 p.

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

  108. Published

    DFT Perspectives on the Activity and Stability of Electrocatalysts. / Calle Vallejo, Federico.

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

    Publication: ResearchPh.D. thesis – Annual report year: 2010

  109. E-pub ahead of print
  110. Published

    Ab initio charge analysis of pure and hydrogenated perovskites. / Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan; Vegge, Tejs.

    In: Journal of Applied Physics, Vol. 109, No. 3, 2011, p. 033702.

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

  111. Published
  112. Published

    Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction of Pt. / Tritsaris, Georgios; Greeley, Jeffrey Philip; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Catalysis Letters, Vol. 141, No. 7, 2011, p. 909-913.

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

  113. Published
  114. Published

    Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. / Hou, Yidong; Abrams, Billie L.; Vesborg, Peter Christian Kjærgaard; Björketun, Mårten E.; Herbst, Konrad; Bech, Lone; Setti, Alessandro M.; Damsgaard, Christian Danvad; Pedersen, Thomas; Hansen, Ole; Rossmeisl, Jan; Dahl, Søren; Nørskov, Jens K.; Chorkendorff, Ib.

    In: Nature Materials, Vol. 10, No. 6, 2011, p. 434-438.

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

  115. Published

    Communication: Strong excitonic and vibronic effects determine the optical properties of Li₂O₂. / García Lastra, Juan Maria; Bass, J. D.; Thygesen, Kristian Sommer.

    In: Journal of Chemical Physics, Vol. 135, No. 12, 2011, p. -.

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

  116. Published

    Controlling the transmission line shape of molecular t-stubs and potential thermoelectric applications. / Stadler, Robert; Markussen, Troels.

    In: Journal of Chemical Physics, Vol. 135, No. 15, 2011, p. 154109.

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

  117. Published

    Cr3+-Doped Fluorides and Oxides: Role of Internal Fields and Limitations of the Tanabe–Sugano Approach. / Trueba, A.; García Lastra, Juan Maria; Garcia-Fernandez, P.; Aramburu, J.A.; Barriuso, M.T.; Moreno, M.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 115, No. 46, 2011, p. 13399-13406.

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

  118. Published
  119. Published

    Density functional theory in surface chemistry and catalysis. / Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix; Bligaard, Thomas.

    In: National Academy of Sciences. Proceedings, Vol. 108, No. 3, 2011, p. 937-943.

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

  120. Published
  121. Published

    Efficient electronic structure methods applied to metal nanoparticles. / Larsen, Ask Hjorth; Jacobsen, Karsten Wedel (Supervisor); Thygesen, Kristian Sommer (Supervisor).

    Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2011. 172 p.

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

  122. Published

    Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. / Viswanathan, V.; Thygesen, Kristian Sommer; Hummelshøj, J.S.; Nørskov, Jens Kehlet; Girishkumar, G.; McCloskey, B.D.; Luntz, A.C.; Luntz, A.C.

    In: Journal of Chemical Physics, Vol. 135, No. 21, 2011, p. 214704.

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

  123. Published

    Electronic hole localization in rutile and anatase TiO2 - Self-interaction correction in Delta-SCF DFT. / Zawadzki, Pawel; Jacobsen, Karsten Wedel; Rossmeisl, Jan.

    In: Chemical Physics Letters, Vol. 506, No. 1-3, 2011, p. 42-45.

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

  124. Published
  125. Published

    Electronic shell structure and chemisorption on gold nanoparticles. / Larsen, Ask Hjorth; Kleis, Jesper; Thygesen, Kristian Sommer; Nørskov, J. K.; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 24, 2011, p. 245429.

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

  126. Published

    Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111). / Lee, Kyuho; Kelkkanen, Kari André; Berland, Kristian; Andersson, Stig; Langreth, David C.; Schröder, Elsebeth; Lundqvist, Bengt; Hyldgaard, Per.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 19, 2011, p. 193408.

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

  127. Published
  128. Published

    Finite-size effects in surface chemistry of gold nanoparticles. / Kleis, Jesper; Greeley, J.; Romero, N. A.; Morozov, V. A.; Falsig, Hanne; Larsen, Ask Hjorth; Lu, Jianmin; Mortensen, Jens Jørgen; Dulak, Marcin; Thygesen, Kristian Sommer; Norskov, J. K.

    In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 242, 2011, p. -.

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

  129. Published

    First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions. / Saadi, Souheil; Hinnemann, Berit; Appel, Charlotte C.; Helveg, Stig; Abild-Pedersen, Frank; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 605, No. 5-6, 2011, p. 582-592.

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

  130. Published

    First-principles study of surface plasmons on Ag(111) and H/Ag(111). / Yan, Jun; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 23, 2011, p. 235430.

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

  131. Published

    Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules. / Markussen, Troels; Stadler, Robert; Thygesen, Kristian Sommer.

    In: Physical Chemistry Chemical Physics, Vol. 13, No. 32, 2011, p. 14311.

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

  132. Published

    Hydrogen evolution on Au(111) covered with submonolayers of Pd. / Björketun, Mårten; Karlberg, Gustav; Rossmeisl, Jan; Chorkendorff, Ib; Wolfschmidt, Holger; Stimming, Ulrich; Nørskov, Jens K.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 4, 2011, p. 045407.

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

  133. Published
  134. Published

    Improving transition voltage spectroscopy of molecular junctions. / Markussen, Troels; Chen, Jingzhe; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 83, No. 15, 2011, p. 155407.

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

  135. Published
  136. Published
  137. Published
  138. E-pub ahead of print
  139. Published
  140. Published

    Prediction of solid oxide fuel cell cathode activity with first-principles descriptors. / Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan; Shao-Horn, Yang; Morgan, Dane.

    In: Energy & Environmental Science, Vol. 4, No. 10, 2011, p. 3966-3970.

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

  141. Published

    Renormalization of Optical Excitations in Molecules near a Metal Surface. / García Lastra, Juan Maria; Thygesen, Kristian Sommer.

    In: Physical Review Letters, Vol. 106, No. 18, 2011, p. 187402.

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

  142. Published

    Robust conductance of dumbbell molecular junctions with fullerene anchoring groups. / Markussen, Troels; Settnes, Mikkel; Thygesen, Kristian Sommer.

    In: Journal of Chemical Physics, Vol. 135, No. 14, 2011, p. 144104.

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

  143. Published

    Scaling relations applied to synthetic fuel production. / Wang, Shengguang; Jones, Glenn; Andersson, Martin; Falsig, Hanne; Grabow, Lars C.; Abild-Pedersen, Frank; Studt, Felix; Norskov, Jens K.; Bligaard, Thomas.

    In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 242, 2011, p. -.

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

  144. Published
  145. Published

    Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions. / Strange, M.; Rostgaard, Carsten; Hakkinen, H.; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 83, No. 11, 115108, 2011.

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

  146. Published

    Semiconductor Photocatalysis : Electronic Hole Trapping in TiO2. / Zawadzki, Pawel; Rossmeisl, Jan (Supervisor); Jacobsen, Karsten Wedel (Supervisor).

    Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2011. 138 p.

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

  147. Published

    Spectrochemical Series and the Dependence of Racah and 10Dq Parameters on the Metal−Ligand Distance: Microscopic Origin. / Trueba, A.; Garcia-Fernandez, P.; García Lastra, Juan Maria; Aramburu, J. A.; Barriuso, M. T.; Moreno, M.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 115, No. 8, 2011, p. 1423-1432.

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

  148. Published

    Standard hydrogen electrode and potential of zero charge in density functional calculations. / Tripkovic, Vladimir; Björketun, Mårten; Skúlason, Egill; Rossmeisl, Jan.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 11, 2011, p. 115452.

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

  149. Published

    Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution. / Garcia-Mota, Monica; Vojvodic, Aleksandra; Metiu, Horia; Man, Isabela Costinela; Su, Hai-Yan; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: ChemCatChem, Vol. 3, No. 10, 2011, p. 1607-1611.

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

  150. Published

    Tailoring the electronic structure of graphene for catalytic and nanoelectronic applications. / Vallejo, Federico Calle; García Lastra, Juan Maria.

    Proceedings of 2011 International Symposium on Advanced Packaging Materials. 2011.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2011

  151. Published
  152. Published

    Thermoelectric properties of finite graphene antidot lattices. / Gunst, Tue; Markussen, Troels; Jauho, Antti-Pekka; Brandbyge, Mads.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 15, 2011, p. 155449.

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

  153. Published
  154. Published
  155. Published
  156. Published

    Transition metal impurities in fluorides: Role of electronic structure of fluorine on spectroscopic properties. / Trueba, A.; Garcia-Fernandez, P.; García Lastra, Juan Maria; Aramburu, J.A.; Barriuso, M.T.; Moreno, M.

    In: Journal of Fluorine Chemistry, Vol. 132, No. 10, 2011, p. 747-754.

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

  157. Published
  158. Published

    Trends in oxygen reduction and methanol activation on transition metal chalcogenides. / Tritsaris, Georgios; Nørskov, Jens Kehlet; Rossmeisl, Jan.

    In: Electrochimica Acta, Vol. 56, No. 27, 2011, p. 9783-9788.

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

  159. Published

    Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying. / Stephens, Ifan; Bondarenko, A.S.; Perez-Alonso, F.J.; Vallejo, Federico Calle; Bech, Lone; Johansson, Tobias Peter; Jepsen, A.K.; Frydendal, R.; Knudsen, B.P.; Rossmeisl, Jan; Chorkendorff, Ib.

    In: American Chemical Society. Journal, Vol. 133, No. 14, 2011, p. 5485.

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

  160. Published
  161. Published
  162. Published

    Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces. / Man, Isabela Costinela; Su, Hai-Yan; Vallejo, Federico Calle; Hansen, Heine A.; Martinez, Jose I.; Inoglu, Nilay G.; Kitchin, John; Jaramillo, Thomas F.; Nørskov, Jens Kehlet; Rossmeisl, Jan.

    In: ChemCatChem, Vol. 3, No. 7, 2011, p. 1159-1165.

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

  163. Published
  164. Published
  165. 2010
  166. Published

    Electro-catalytic reactions at charged solid/liquid interface - a DFT study. / Tripkovic, Vladimir; Nørskov, Jens Kehlet (Supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010. 237 p.

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

  167. Published

    Understanding Catalytic Activity Trends for NO Decomposition and CO Oxidation using Density Functional Theory and Microkinetic Modeling. / Falsig, Hanne; Fehrmann, Rasmus (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010. 129 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2010

  168. Published

    NO Conversion Electrocatalysts. / Werchmeister, Rebecka Maria Larsen; Mogensen, Mogens Bjerg (Supervisor); Rossmeisl, Jan (Supervisor); Kammer Hansen, Kent (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010.

    Publication: ResearchPh.D. thesis – Annual report year: 2010

  169. Published

    Density Functional Theory Studies of Graphene Growth and Metal Dusting. / Saadi, Souheil; Appel, Charlotte Clausen (Supervisor); Nørskov, Jens Kehlet (Supervisor); Hinnemann, Berit (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010.

    Publication: ResearchPh.D. thesis – Annual report year: 2010

  170. Published

    Electron Interactions & Quantum Transport. / Rostgaard, Carsten; Jacobsen, Karsten Wedel (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010.

    Publication: ResearchPh.D. thesis – Annual report year: 2010

  171. Published
  172. Published
  173. Published

    Benchmarking GW against exact diagonalization for semiempirical models. / Kaasbjerg, Kristen; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 81, No. 8, 2010, p. 085102.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  174. Published
  175. Published

    Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins. / García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.; Rubio, A.

    In: Journal of Chemical Physics, Vol. 133, No. 15, 2010.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  176. Published
  177. Published

    CO oxidation on PdO surfaces. / Hirvi, Janne T.; Kinnunen, Toni-Jani J.; Suvanto, Mika; Pakkanen, Tapani A.; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 133, 2010, p. 084704.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  178. Published
  179. Published

    Desorption of H atoms from graphite (0001) using XUV free electron laser pulses. / Siemer, B.; Olsen, Thomas; Hoger, T.; Rutkowski, M.; Thewes, C.; Dusterer, S.; Schiøtz, Jakob; Zacharias, H.

    In: Chemical Physics Letters, Vol. 500, No. 4-6, 2010, p. 291-294.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  180. Published
  181. Published

    Electrochemical control of quantum interference in anthraquinone-based molecular switches. / Markussen, Troels; Schiøtz, Jakob; Thygesen, Kristian Sommer.

    In: Journal of Chemical Physics, Vol. 132, No. 22, 2010, p. 224104.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  182. Published

    Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. / Enkovaara, J.; Rostgaard, Carsten; Mortensen, Jens Jørgen; Chen, Jingzhe; Dulak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, Christian; Haikola, V.; Hansen, H.A.; Kristoffersen, H.H.; Kuisma, M.; Larsen, A.H.; Lehtovaara, L.; Ljungberg, M.; Lopez-Acevedo, O.; Moses, Poul Georg; Ojanen, J.; Olsen, T.; Petzold, Vivien Gabriele; Romero, N.A.; Stausholm-Moller, J.; Strange, Mikkel; Tritsaris, Georgios; Vanin, Marco; Walter, M.; Hammer, B.; Hakkinen, H.; Madsen, G.K.H.; Nieminen, R.M.; Nørskov, Jens Kehlet; Puska, M.; Rantala, T.T.; Schiotz, J.; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Physics: Condensed Matter, Vol. 22, No. 25, 2010.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  183. Published
  184. Published
  185. Published

    First-principles modelling of scanning tunneling microscopy using non-equilibrium Green's functions. / Lin, H.P.; Rauba, J.M.C.; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel; Simmons, M.Y.; Hofer, W.A.

    In: Frontiers of Physics in China, Vol. 5, No. 4, 2010, p. 369-379.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  186. Published

    Fully self-consistent GW calculations for molecules. / Rostgaard, Carsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 81, No. 8, 2010, p. 085103.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  187. Published
  188. Published

    Green Gold Catalysis. / Christensen, C. H.; Nørskov, Jens Kehlet.

    In: Science, Vol. 327, No. 5963, 2010, p. 278-279.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  189. Published

    Higher-accuracy van der Waals density functional. / Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu; Lundqvist, Bengt; Langreth, David C.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 82, No. 8, 2010, p. 081101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  190. Published
  191. Published
  192. Published
  193. Published

    On the Role of Metal Step-Edges in Graphene Growth. / Saadi, Souheil; Abild-Pedersen, Frank; Helveg, S.; Sehested, J.; Hinnemann, Berit; Appel, C.C.; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 114, No. 25, 2010, p. 11221-11227.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  194. Published

    Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations. / Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.; Alonso, J. A.

    In: Journal of Chemical Physics, Vol. 132, No. 4, 2010, p. 044314.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  195. Published
  196. Published

    RPBE-vdW Description of Benzene Adsorption on Au(111). / Pedersen, Jess Wellendorff; Kelkkanen, Kari André; Mortensen, Jens Jørgen; Lundqvist, Bengt; Bligaard, Thomas.

    In: Topics in Catalysis, Vol. 53, No. 5-6, 2010, p. 378-383.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  197. Published

    Screening of electrocatalytic materials for hydrogen evolution. / Björketun, Mårten; Bondarenko, Alexander S.; Abrams, Billie; Chorkendorff, Ib; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 12, No. 35, 2010, p. 10536-10541.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  198. Published
  199. Published

    Semiempirical model for nanoscale device simulations. / Stokbro, Kurt; Petersen, Dan Erik; Smidstrup, Søren; Blom, Anders; Ipsen, Mads; Kaasbjerg, Kristen.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 82, No. 7, 2010, p. 075420.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  200. Published
  201. Published

    Stability of Oxides Studied with Standard Density Functional Theory. / Rossmeisl, Jan; Calle Vallejo, Federico.

    Meeting Abstracts - Electrochemical Society. Electrochemical Society, Incorporated, 2010. p. Abstract 703.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2010

  202. Published

    The donut and dynamic polarization effects in proton channeling through carbon nanotubes. / Borka, D.; Mowbray, Duncan; Miskovic, Z.L.; Petrovic, S.; Neskovic, N.

    In: New Journal of Physics, Vol. 12, 2010, p. 43021.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  203. Published

    The generic geometry of helices and their close-packed structures. / Olsen, Kasper; Bohr, Jakob.

    In: Theoretical Chemistry Accounts, Vol. 125, 2010, p. 207-215.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  204. Published
  205. Published

    The Relation between Structure and Quantum Interference in Single Molecule Junctions. / Markussen, Troels; Stadler, Robert; Thygesen, Kristian Sommer.

    In: Nano Letters, Vol. 10, No. 10, 2010, p. 4260-4265.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  206. Published

    Trends in Ab Initio Oxygen Reduction Reaction Energetics of LaBO3 (B = Mn, Fe, Co, and Ni) for Solid Oxide Fuel Cells. / Lee, Yueh-Lin; Morgan, Dane; Kleis, Jesper; Rossmeisl, Jan.

    Meeting Abstracts - Electrochemical Society. Electrochemical Society, Incorporated, 2010. p. Abstract 666.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2010

  207. Published
  208. Published

    Triaxial MEMS accelerometer with screen printed PZT thick film. / Hindrichsen, Christian Carstensen; Almind, Ninia Sejersen; Brodersen, Simon Hedegaard; Lou-Møller, Rasmus; Hansen, Karsten; Thomsen, Erik Vilain.

    In: Journal of Electroceramics, Vol. 25, No. 2-4, 2010, p. 108-115.

    Publication: Research - peer-reviewJournal article – Annual report year: 2010

  209. Published
  210. Published
  211. 2009
  212. Published

    Computational Modeling of Molecular Junctions: Transport, Structure and Inelastic effects. / Bækgaard, Iben Sig Buur; Jacobsen, Karsten Wedel (Supervisor); Thygesen, Kristian Sommer (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2009.

    Publication: ResearchPh.D. thesis – Annual report year: 2009

  213. Published

    Density Functional Theory Studies of Electrochemical Processes. / Hansen, Heine Anton; Nørskov, Jens Kehlet (Supervisor); Rossmeisl, Jan.

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2009.

    Publication: ResearchPh.D. thesis – Annual report year: 2009

  214. Published

    Electro-catalytic Reactions using Density Functional Theory Calculations. / Skulason, Egill; Jonsson, Hannes (Supervisor); Nørskov, Jens Kehlet (Supervisor); Bligaard, Thomas (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2009.

    Publication: ResearchPh.D. thesis – Annual report year: 2009

  215. Published

    Computational investigation and design of coordination compounds for hydrogen storage. / Hummelshøj, Jens Strabo; Vegge, Tejs (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Roskilde, Denmark : Technical University of Denmark (DTU), 2009. 153 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2009

  216. Published

    Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials. / Lee, Yueh-Lin; Morgan, Dane; Kleis, Jesper; Rossmeisl, Jan.

    In: E C S Transactions, Vol. 25, No. 2, 2009, p. 2761-2767.

    Publication: Research - peer-reviewConference article – Annual report year: 2009

  217. Published

    Ab initio energetics of LaBO3(001) (B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes. / Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan; Morgan, Dane.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 22, 2009, p. 224101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  218. Published
  219. Published

    A density functional for sparse matter. / Langreth, D.C.; Lundqvist, Bengt; Chakarova-Kack, S.D.; Cooper, V.R.; Dion, M.; Hyldgaard, P.; Kelkkanen, Kari André; Kleis, Jesper; Kong, L.Z.; Li, S.; Moses, Poul Georg; Murray, E.; Puzder, A.; Rydberg, H.; Schroder, E.; Thonhauser, T.

    In: Journal of Physics: Condensed Matter, Vol. 21, No. 8, 2009.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  220. Published

    Adsorption-Driven Surface Segregation of the Less Reactive Alloy Component. / Andersson, Klas Jerker; Calle Vallejo, Federico; Rossmeisl, Jan; Chorkendorff, Ib.

    In: Journal of the American Chemical Society, Vol. 131, No. 6, 2009, p. 2404-2407.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  221. Published

    Adsorption of Lithium on Finite Graphitic Clusters. / Martinez, Jose Ignacio; Cabria, I.; Lopez, M.J.; Alonso, J.A.

    In: Journal of Physical Chemistry C, Vol. 113, No. 3, 2009, p. 939-941.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  222. Published
  223. Published

    Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles. / Hellman, A.; Honkala, Johanna Karoliina; Remediakis, Ioannis; Logadottir, Ashildur; Carlsson, A.; Dahl, S.; Christensen, Christina Hviid; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 603, No. 10-12, 2009, p. 1731-1739.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  224. Published

    Catalysis: Bond control in surface reactions.. / Nørskov, Jens Kehlet; Abild-Pedersen, Frank.

    In: Nature, Vol. 461, No. 7268, 2009, p. 1223-1225.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  225. Published

    Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction. / Greeley, Jeffrey Philip; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry C, Vol. 113, No. 12, 2009, p. 4932-4939.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  226. Published

    Comparison of the Modeling Approach between Membrane Bioreactor and Conventional Activated Sludge Processes. / Jiang, Tao; Sin, Gürkan; Spanjers, Henri; Nopens, Ingmar; Kennedy, Maria D.; van der Meer, Walter; Futselaar, Harry; Amy, Gary; Vanrolleghem, Peter.

    In: Water Environment Research, Vol. 81, No. 4, 2009, p. 432-440.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  227. Published
  228. Published

    Critical behavior of collapsing surfaces. / Olsen, Kasper; Sourdis, C.

    In: Journal of Physics A: Mathematical and Theoretical, Vol. 42, No. 35, 2009.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  229. Published
  230. Published
  231. Published

    Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project. / Hummelshøj, Jens Strabo; Landis, David; Voss, Johannes; Jiang, Tao; Tekin, Adem; Bork, Nicolai Christian; Dulak, Marcin; Mortensen, Jens Jørgen; Adamska, L.; Andersin, J.; Baran, J.D.; Barmparis, G.D.; Bell, F.; Benzanilla, A.L.; Bjork, J,; Björketun, Mårten; Bleken, F.; Buchter, F.; Bürkle, M.; Burton, P.D.; Buus, Bjarke Brink; Calborean, A.; Casolo, S.; Chandler, B.; Chi, D.H.; Czekaj, I.; Datta, S.; Datye, A.; DeLaRiva, A.; Despoja, V.; Dobrin, Sergey; Engelund, Mads; Ferrighi, L; Frondelius, P.; Fu, Q.; Fuentes, A.; Fürst, Joachim Alexander; Garcia-Fuente, A.; Gavnholt, Jeppe; Goeke, R.; Gudmundsdottir, S.; Hammond, K.D.; Hansen, Heine Anton; Hibbitts, D.; Howalt, Jakob Geelmuyden; Hruby, S. L.; Huth, A.; Isaeva, L.; Jelic, J.; Jensen, I.J.T.; Junior, E.H.; Kacprzak, K.A.; Kelkkanen, Kari André; Kelsey, D.; Kesanakurthi, D.S.; Kleis, Jesper; Klüpfel, P.J.; Konstantinov, I.; Korytar, R.; Koskinen, P.; Ande, C.K.; Kunkes, E.; Larsen, Ask Hjorth; Lastra, J.M.G.; Lin, H.; Lopez-Acevedo, O.; Mantega, M.; Martinez, Jose Ignacio; Mesa, I.N.; Mowbray, Duncan; Mýrdal, J.S.G.; Natanzon, Y.; Nistor, A.; Olsen, Thomas; Park, H.; Pedroza, L.S.; Petzold, Vivien Gabriele; Plaisance, C.; Rasmussen, J.A.; Ren, H.; Rizzi, M.; Ronco, A.S.; Rostgaard, Carsten; Saadi, Souheil; Salguero, L.A.; Santos, E.J.G.; Schoenhalz, A.L.; Shen, Juan; Smedemand, M.; Stausholm-Møller, O.J.; Jensen, Mogens O Stibius; Strange, Mikkel; Su, H.B.; Temel, B.; Toftelund, Anja; Tripkovic, Vladimir; Calle Vallejo, Federico; Vanin, Marco; Viswanathan, V.; Vojvodic, Aleksandra; Wang, Shengguang; Pedersen, Jess Wellendorff; Thygesen, Kristian Sommer; Rossmeisl, Jan; Bligaard, Thomas; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Vegge, Tejs.

    In: Journal of Chemical Physics, Vol. 131, No. 1, 2009, p. 014101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  232. Published

    Density functional theory study on water-gas-shift reaction over molybdenum disulfide. / Shi, X. R.; Wang, Shengguang; Hu, J.; Wang, H.; Chen, Y. Y.; Qin, Z. F.; Wang, J. G.

    In: Applied Catalysis A: General, Vol. 365, No. 1, 2009, p. 62-70.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  233. Published

    Electrocatalysis and Catalyst Screening from Density Functional Theory Calculations. / Rossmeisl, Jan; Greeley, Jeffrey Philip; Karlberg, Gustav.

    Fuel Cell Catalysis: A Surface Science Approach. ed. / Marc Koper. Wiley, 2009. (Wiley Series on Electrocatalysis and Electrochemistry).

    Publication: Research - peer-reviewBook chapter – Annual report year: 2009

  234. Published

    Experimental and computational studies on structural transitions in the LiBH4-LiI pseudobinary system. / Oguchi, H.; Matsuo, M.; Hummelshøj, Jens Strabo; Vegge, Tejs; Nørskov, Jens Kehlet; Sato, T.; Miura, Y.; Takamura, H.; Maekawa, H.; Orimo, S.

    In: Applied Physics Letters, Vol. 94, No. 14, 2009, p. 141912.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  235. Published

    First-Principles Based Kinetic Analysis of the Electrochemical Discharge of Water on Pt3M Skin Alloys. / Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan; Jaramillo, Thomas F.; Nørskov, Jens Kehlet; Pitsch, Heinz.

    Meeting Abstracts - Electrochemical Society. Electrochemical Society, Incorporated, 2009. p. Abstract 964.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2009

  236. Published

    First-principles determination of the ground-state structure of Mg(BH4)(2). / Caputo, R.; Tekin, Adem; Sikora, W.; Zuttel, A.

    In: Chemical Physics Letters, Vol. 480, No. 4-6, 2009, p. 203-209.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  237. Published

    First-principles investigations of the Ni3Sn alloy at steam reforming conditions. / Saadi, Souheil; Hinnemann, Berit; Helveg, Stig; Appel, Charlotte C.; Abild-Pedersen, Frank; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 603, No. 5, 2009, p. 762-770.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  238. Published
  239. Published

    From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides. / Vojvodic, A.; Hellman, Anders; Ruberto, C.; Lundqvist, Bengt.

    In: Physical Review Letters, Vol. 103, No. 14, 2009, p. 146103.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  240. Published
  241. Published

    Inelastic scattering in metal-H-2-metal junctions. / Kristensen, I. S.; Paulsson, Magnus; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 79, No. 23, 2009, p. 235411.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  242. Published

    Influence of O-2 and N-2 on the conductivity of carbon nanotube networks. / Mowbray, Duncan; Morgan, C.; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 79, No. 19, 2009, p. 195431.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  243. Published

    Linear Energy Relations and the Computational Design of Selective Hydrogenation/Dehydrogenation Catalysts. / Bligaard, Thomas.

    In: Angewandte Chemie (International Edition), Vol. 48, No. 52, 2009, p. 9782-9784.

    Publication: Research - peer-reviewEditorial – Annual report year: 2009

  244. Published
  245. Published

    Magnetic edge states in MoS2 characterized using density-functional theory. / Vojvodic, Aleksandra; Hinnemann, B.; Nørskov, Jens Kehlet.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 12, 2009, p. 125416.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  246. Published

    Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Bronsted-Evans-Polanyi Relations. / Ferrin, P.; Simonetti, D.; Kandoi, S.; Kunkes, E.; Dumesic, J.A.; Nørskov, Jens Kehlet; Mavrikakis, M.

    In: Journal of the American Chemical Society, Vol. 131, No. 16, 2009, p. 5809-5815.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  247. Published

    Optical absorption spectra of Ag-11 isomers. / Martinez, Jose Ignacio; Fernandez, E. M.

    In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, Vol. 52, No. 1-3, 2009, p. 199-202.

    Publication: Research - peer-reviewConference article – Annual report year: 2009

  248. Published
  249. Published

    Rate Control and Reaction Engineering. / Nørskov, Jens Kehlet; Bligaard, Thomas; Kleis, Jesper.

    In: Science, Vol. 324, No. 5935, 2009, p. 1655-1656.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  250. Published

    Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes. / Thygesen, Kristian Sommer; Rubio, Angel.

    In: Physical Review Letters, Vol. 102, No. 4, 2009, p. 046802.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  251. Published
  252. Published

    Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces. / Rempel, J.; Greeley, Jeff; Hansen, Lars Bruno; Nielsen, Ole Holm; Nørskov, Jens Kehlet; Mavrikakis, Manos.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 113, No. 48, 2009, p. 20623-20631.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  253. Published

    Structural stability and decomposition of Mg(BH4)2 isomorphs - an ab initio free energy study. / Voss, Johannes; Hummelshøj, Jens Strabo; Lodziana, Z.; Vegge, Tejs.

    In: Journal of Physics: Condensed Matter, Vol. 21, No. 1, 2009, p. 7.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  254. Published

    The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study. / Moses, Poul Georg; Hinnemann, Berit; Topsøe, Henrik; Nørskov, Jens Kehlet.

    In: Journal of Catalysis, Vol. 268, No. 2, 2009, p. 201-208.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  255. Published

    Towards the computational design of solid catalysts. / Nørskov, Jens Kehlet; Bligaard, Thomas; Rossmeisl, Jan; Christensen, Claus Hviid.

    In: Nature Chemistry, Vol. 1, No. 1, 2009, p. 37-46.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  256. Published
  257. Published
  258. Published

    Trends of Ab Initio Oxygen Reduction Reaction Energetics of LaBO3 (B = Mn, Fe, Co, and Ni) for Solid Oxide Fuel Cells. / Lee, Yueh-Lin; Morgan, Dane; Kleis, Jesper; Rossmeisl, Jan.

    Meeting Abstracts - Electrochemical Society. Electrochemical Society, Incorporated, 2009. p. Abstract 1492.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2009

  259. 2008
  260. Published

    'Methane oxidation on supported gold catalysts'. / Walther, Guido; Quaade, Ulrich (Supervisor); Horch, Sebastian (Supervisor).

    2008. 143 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2008

  261. Published
  262. Published
  263. Published
  264. Published

    Towards Catalysis Informatics - Materials design using Density Functional Theory. / Fronczek-Munter, Ture Rønved; Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2008.

    Publication: ResearchPh.D. thesis – Annual report year: 2008

  265. Published

    Ammonia for hydrogen storage: challenges and opportunities. / Klerke, Asbjørn; Christensen, Claus H.; Nørskov, Jens Kehlet; Vegge, Tejs.

    In: Journal of Materials Chemistry, Vol. 18, No. 20, 2008, p. 2304-2310.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  266. Published

    A molecular view of heterogeneous catalysis. / Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 128, No. 18, 2008, p. 182503.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  267. Published

    Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains. / Strange, Mikkel; Thygesen, Kristian Sommer; Sethna, James P; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 101, No. 9, 2008, p. 096804.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  268. Published
  269. Published
  270. Published

    Categorizing Nanomaterials. / Hansen, Steffen Foss; Larsen, Britt Hvolbæk; Olsen, Stig Irving; Baun, Anders.

    NanoRisk 2008: Determining occupational, environmental and health impacts. Conference, Paris, 21-24 October 2008. Vol. CD-ROM 2008.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2008

  271. Published

    COLL 130-Trends in the stability of electrocatalytic alloys from first principles. / Greeley, Jeffrey Philip; Nørskov, Jens Kehlet.

    In: Abstract of Papers of the American Chemical Society, Vol. 235, 2008, p. 130-COLL PG 1.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2008

  272. Published
  273. Published

    Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence on Adsorption Sites. / García-Lastra, J.M.; Thygesen, Kristian Sommer; Strange, Mikkel; Rubio, Á.

    In: Physical Review Letters, Vol. 101, No. 23, 2008, p. 236806.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  274. Published

    Conserving GW scheme for nonequilibrium quantum transport in molecular contacts. / Thygesen, Kristian Sommer; Rubio, Angel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 77, No. 11, 2008, p. 115333.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  275. Published
  276. Published
  277. Published

    Electronic and atomic structure of the AlnHn+2 clusters. / Martinez, Jose Ignacio; Alonso, J.A.

    In: Journal of Chemical Physics, Vol. 129, No. 7, 2008, p. 074306.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  278. Published

    Electron transfer and nonadiabaticity. / Lundqvist, Bengt; Hellman, Anders; Zoric, Igor.

    Handbook on Surface Science. ed. / E. Hasselbrink; Bengt Lundqvist. Vol. 3 Elsevier, 2008.

    Publication: Research - peer-reviewBook chapter – Annual report year: 2008

  279. Published
  280. Published

    Formation and properties of metal-oxygen atomic chains. / Thijssen, W.H.A.; Strange, Mikkel; de Brugh, J.M.J.A.; van Ruitenbeek, J.M.

    In: New Journal of Physics, Vol. 10, 2008.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  281. Published

    Fremtidens energiforsyning. / Hauch, Anne; Hagen, Anke; Mogensen, Mogens Bjerg; Abrams, Billie; Bonde, Jacob Lindner; Vesborg, Peter Christian Kjærgaard; Hansen, Heine Anton; Rossmeisl, Jan.

    Nanoteknologiske horisonter. ed. / Anne Hansen. Lyngby : Danmarks Tekniske Universitet (DTU), 2008. p. 63-79.

    Publication: EducationBook chapter – Annual report year: 2008

  282. Published

    FUEL 192-The role of structures and reaction pathways in Co-Mo-S type nanocrystals used for the production of ultraclean transportation fuels. / Topsøe, H.; Hinnemann, Berit; Moses, Poul Georg; Lauritsen, J.; Kibsgaard, J.; Besenbacher, Flemming; Topsøe, N. Y.; Helveg, S.; Brorson, M.; Nørskov, Jens Kehlet; Knudsen, K. G.

    In: Abstract of Papers of the American Chemical Society, Vol. 235, 2008, p. 192-FUEL PG 1.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2008

  283. Published

    Heterogeneous Catalysis. / Bligaard, Thomas; Nørskov, Jens Kehlet.

    Chemical bonding at surfaces and interfaces. ed. / L.G.M. Pettersson; Jens Kehlet Nørskov. Elsevier, 2008.

    Publication: Research - peer-reviewBook chapter – Annual report year: 2008

  284. Published

    Hydrogen evolution on nano-particulate transition metal sulfides. / Bonde, Jacob Lindner; Moses, Poul Georg; Jaramillo, Thomas F.; Nørskov, Jens Kehlet; Chorkendorff, Ib.

    In: Faraday discussions (Online), Vol. 140, 2008, p. 219-231.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  285. Published
  286. Published

    Impact of exchange-correlation effects on the IV characteristics of a molecular junction. / Thygesen, Kristian Sommer.

    In: Physical Review Letters, Vol. 100, No. 16, 2008, p. 166804.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  287. Published

    Indirect hydrogen storage in metal ammines. / Vegge, Tejs; Sørensen, Rasmus Zink; Klerke, Asbjørn; Hummelshøj, Jens Strabo; Johannessen, T.; Nørskov, Jens Kehlet; Christensen, C.H.

    Solid state hydrogen storage: Materials and chemistry. ed. / G. Walker. British Welding Research Association, 2008. p. 533-568.

    Publication: Research - peer-reviewBook chapter – Annual report year: 2008

  288. Published
  289. Published

    Influence of functional groups on charge transport in molecular junctions. / Mowbray, Duncan; Jones, Glenn; Thygesen, Kristian Sommer.

    In: Journal of Chemical Physics, Vol. 128, No. 11, 2008, p. 111103.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  290. Published

    Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory. / Johnston, Karen; Kleis, Jesper; Lundqvist, Bengt; Nieminen, Risto M.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 77, No. 12, 2008, p. 121404.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  291. Published
  292. Published

    Modeling the electrified solid-liquid interface. / Rossmeisl, Jan; Skulason, Egill; Björketun, Mårten; Tripkovic, Vladimir; Nørskov, Jens Kehlet.

    In: Chemical Physics Letters, Vol. 466, No. 1-3, 2008, p. 68-71.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  293. Published
  294. Published

    More oil from Chalk: Studying the holes - and the borders of the holes, the particle interfaces. / Stipp, S. L. S; West, K.; Dideriksen, K.; Lakshtanov, L.; Yang, M. J.; Bohr, Jakob; Belova, D.; Pasarin, I. S; Johnson, A.; Pedersen, C. S.; Balogh, Z.; Nissenbaum, J.; Wang, X. Z.; Jensen, T. H.; Feidenhans'l, R.; Engstrøm, F.; Bechgaard, K.; Bjørnholm, Thomas.

    Geochimica et Cosmochimica Acta. Vol. 72/12 Pergamon, 2008.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2008

  295. Published

    Nanoteknologi i billeder. / Wagner, Jakob Birkedal; Horch, Sebastian; Nielsen, Jane Hvolbæk; Mølhave, Kristian.

    Nanoteknologiske horisonter. ed. / Anne Hansen; Carsten Broder Hansen. Technical University of Denmark (DTU), 2008. p. 15-29.

    Publication: EducationBook chapter – Annual report year: 2008

  296. Published

    Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results. / Kleis, Jesper; Schröder, Elsebeth; Hyldgaard, Per.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 77, No. 20, 2008, p. 205422.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  297. Published
  298. Published

    Oxidation and photo-oxidation of water on TiO2 surface. / Valdes, A.; Qu, Z.W.; Kroes, G.J.; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: The Journal of Physical Chemistry C, Vol. 112, No. 26, 2008, p. 9872-9879.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  299. Published
  300. Published

    Path Integral Treatment of Proton Transport Processes in BaZrO3. / Zhang, Qianfan; Wahnstrom, Goran; Björketun, Mårten; Gao, Shiwu; Wang, Enge.

    In: Physical Review Letters, Vol. 101, No. 21, 2008, p. 215902.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  301. Published

    Protonic defects in pure and doped La2Zr2O7 pyrochlore oxide. / Björketun, Mårten; Knee, Christopher S.; Nyman, B. Joakim; Wahnström, Göran.

    In: Solid State Ionics, Vol. 178, No. 31-32, 2008, p. 1642-1647.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  302. Published

    Quantum conductance of 4,4-bipyridine molecular junctions: Role of electrode work function and local d band. / Rauba, J.M.C.; Strange, Mikkel; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 78, No. 16, 2008, p. 165116.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  303. Published

    Reactivity descriptors for direct methanol fuel cell anode catalysts. / Ferrin, Peter; Nilekar, Anand Udaykumar; Greeley, Jeff; Mavrikakis, Manos; Rossmeisl, Jan.

    In: Surface Science, Vol. 602, No. 21, 2008, p. 3424-3431.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  304. Published

    Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism. / Hinnemann, Berit; Moses, Poul Georg; Nørskov, Jens Kehlet.

    In: Journal of Physics: Condensed Matter, Vol. 20, No. 6, 2008, p. 064236-064243.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  305. Published

    Recent STM, DFT and HAADF-STEM studies of sulfide-based hydrotreating catalysts: Insight into mechanistic, structural and particle size effects. / Besenbacher, Flemming; Brorson, M.; Clausen, B.S.; Helveg, S.; Hinnemann, Berit; Kibsgaard, J.; Lauritsen, J.V.; Moses, Poul Georg; Nørskov, Jens Kehlet; Topsøe, H.

    In: Catalysis Today, Vol. 130, No. 1, 2008, p. 86-96.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  306. Published
  307. Published

    Stacking interactions and the twist of DNA. / Cooper, V.R.; Thonhauser, T.; Puzder, A.; Schroder, E.; Lundqvist, Bengt; Langreth, D.C.

    In: Journal of the American Chemical Society, Vol. 130, No. 4, 2008, p. 1304-1308.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  308. Published

    Steady state oxygen reduction and cyclic voltammetry. / Rossmeisl, Jan; Karlberg, Gustav; Jaramillo, Thomas; Nørskov, Jens Kehlet.

    In: Faraday discussions (Online), Vol. 140, 2008, p. 337-346.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  309. Published
  310. Published

    Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT. / Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Physical Chemistry Chemical Physics, Vol. 10, No. 25, 2008, p. 3722-3730.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  311. Published
  312. Published
  313. Published

    Time-dependent density-functional theory in the projector augmented-wave method. / Walter, Michael; Häkkinen, Hannu; Lehtovaara, Lauri; Puska, Martti; Enkovaara, Jussi; Rostgaard, Carsten; Mortensen, Jens Jørgen.

    In: Journal of Chemical Physics, Vol. 128, No. 24, 2008, p. 244101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2008

  314. Published
  315. Published

    Understanding Heterogeneous Catalysis from the Fundamentals. / Bligaard, Thomas; Nørskov, Jens Kehlet; Lundqvist, Bengt.

    Handbook of Surface Science. ed. / E. Hasselbrink; Bengt Lundqvist. Vol. Volume 3 Elsevier Science, 2008.

    Publication: Research - peer-reviewBook chapter – Annual report year: 2008

  316. Published
  317. 2007
  318. Published

    Avalanche size scaling in sheared three-dimensional amorphous solid. / Bailey, Nicholas; Schiøtz, Jakob; Lemaître, A.; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 98, No. 9, 2007, p. 095501.

    Publication: Research - peer-reviewJournal article – Annual report year: 2007

  319. Published

    Catalytic activity of Au nanoparticles. / Larsen, Britt Hvolbæk; Janssens, Ton V.W.; Clausen, Bjerne; Falsig, Hanne; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Nano Today, Vol. 2, No. 4, 2007, p. 14-18.

    Publication: Research - peer-reviewJournal article – Annual report year: 2007

  320. Published

    Categorization framework to aid hazard identification of nanomaterials. / Hansen, Steffen Foss; Larsen, Britt Hvolbæk; Olsen, Stig Irving; Baun, Anders.

    In: Nanotoxicology, Vol. 1, 2007, p. 243-250.

    Publication: Research - peer-reviewJournal article – Annual report year: 2007

  321. Published
  322. Published
  323. Published

    Cyclic Voltammograms from First Principles. / Karlberg, Gustav; Jaramillo, Thomas; Skulason, Egill; Rossmeisl, Jan; Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: E C S Transactions, Vol. 11, No. 1, 2007, p. 759-768.

    Publication: Research - peer-reviewConference article – Annual report year: 2007

  324. Published

    Cyclic Voltammograms From First Principles. / Karlberg, Gustav; Jaramillo, Thomas; Skulason, Egill; Rossmeisl, Jan; Bligaard, Thomas; Nørskov, Jens Kehlet.

    Meeting Abstracts - Electrochemical Society. Electrochemical Society, Incorporated, 2007. p. Abstract 527.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2007

  325. Published

    Direct NO decomposition over stepped transition-metal surfaces. / Falsig, Hanne; Bligaard, Thomas; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Pure and Applied Chemistry, Vol. 79, No. 11, 2007, p. 1895-1903.

    Publication: Research - peer-reviewJournal article – Annual report year: 2007

  326. Published

    Discovery of technical methanation catalysts based on computational screening. / Sehested, Jens; Larsen, Kasper Emil; Kustov, Arkadii; Frey, Anne Mette; Johannessen, Tue; Bligaard, Thomas; Andersson, Martin; Nørskov, Jens Kehlet; Christensen, Claus H.

    In: Topics in Catalysis, Vol. 45, No. 1-4, 2007, p. 9-13.

    Publication: Research - peer-reviewJournal article – Annual report year: 2007

  327. Published

    Evidence for a single hydrogen molecule connected by an atomic chain. / Kiguchi, M.; Stadler, Robert; Bækgaard, Iben Sig Buur; Djukic, D.; van Ruitenbeek, J.M.

    In: Physical Review Letters, Vol. 98, No. 14, 2007, p. 146802.

    Publication: Research - peer-reviewJournal article – Annual report year: 2007

  328. Published

    Indirect, Reversible High-Density Hydrogen Storage in Compact Metal Ammine Salts. / Hummelshøj, J.; Sørensen, Rasmus Zink; Klerke, Asbjørn; Reves, J.B.; Vegge, Tejs; Nørskov, Jens Kehlet; Christensen, Claus H.

    2007. Poster session presented at International symposium on materials issues in a hydrogen economy, Richmond, Virginia, United States.

    Publication: Research - peer-reviewPoster – Annual report year: 2007

  329. Published

    Insights into the Reactivity of Supported Au Nanoparticles: Combining Theory and Experiments. / Janssens, Ton V.W.; Clausen, Bjerne S.; Larsen, Britt Hvolbæk; Falsig, Hanne; Christensen, Claus H.; Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: Topics in catalysis, Vol. 44, No. 1-2, 2007, p. 15-26.

    Publication: Research - peer-reviewJournal article – Annual report year: 2007

  330. Published
  331. Published
  332. Published
  333. 2006
  334. Published

    Dehydrogenation kinetics of pure and nickel-doped magnesium hydride investigated by in situ time-resolved powder X-ray diffraction. / Jensen, T.R.; Andreasen, A.; Vegge, Tejs; Andreasen, Jens Wenzel; Ståhl, Kenny; Pedersen, Allan Schrøder; Nielsen, Martin Meedom; Molenbroek, A.M.; Besenbacher, F.

    In: International Journal of Hydrogen Energy, Vol. 31, No. 14, 11.2006, p. 2052-2062.

    Publication: Research - peer-reviewJournal article – Annual report year: 2006

  335. Published
  336. Published
  337. Published

    Electronic-Structure-Based Design of Ordered Alloys. / Bligaard, Thomas ; Andersson, M.P.; Jacobsen, Karsten Wedel; Skriver, Hans Lomholt; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: M R S Bulletin, Vol. 31, No. 12, 2006, p. 986-990.

    Publication: Research - peer-reviewJournal article – Annual report year: 2006

  338. Published
  339. Published

    Fermi level alignment in molecular nanojunctions and its relation to charge transfer. / Stadler, Robert; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 16, 2006, p. 164105.

    Publication: Research - peer-reviewJournal article – Annual report year: 2006

  340. Published
  341. Published

    Multidimensional effects on dissociation of N-2 on Ru(0001). / Diaz, C.; Vincent, J.K.; Krishnamohan, G.P.; Olsen, R.A.; Kroes, G.J.; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 96, No. 9, 2006, p. 096102.

    Publication: Research - peer-reviewJournal article – Annual report year: 2006

  342. Published

    The effect of surface relaxation on the N-2 dissociation rate on stepped Ru: A Transition State Theory Study. / van Harrevelt, Rob; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet; Manthe, Uwe.

    In: Journal of Chemical Physics, Vol. 124, No. 2, 2006, p. 026102.

    Publication: Research - peer-reviewLetter – Annual report year: 2006

  343. 2005
  344. Published
  345. Published

    Conduction Mechanism in a Molecular Hydrogen Contact. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 94, No. 3, 2005, p. 036807.

    Publication: Research - peer-reviewJournal article – Annual report year: 2005

  346. Published

    Forces and conductances in a single-molecule bipyridine junction. / Stadler, Robert; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 72, No. 24, 2005, p. 241401.

    Publication: Research - peer-reviewJournal article – Annual report year: 2005

  347. Published
  348. Published
  349. Published

    Partly occupied Wannier functions. / Thygesen, Kristian Sommer; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 94, No. 2, 2005, p. 026405.

    Publication: Research - peer-reviewJournal article – Annual report year: 2005

  350. Published
  351. Published
  352. Published

    Stretching dependence of the vibration modes of a single-molecule Pt-H-2-Pt bridge. / Djukic, D.; Thygesen, Kristian Sommer; Untiedt, C.; Smit, R.H.M.; Jacobsen, Karsten Wedel; Ruitenbeek, J.M. van.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 71, No. 16, 2005, p. 161402.

    Publication: Research - peer-reviewJournal article – Annual report year: 2005

  353. Published

    Trends in the exchange current for hydrogen evolution. / Nørskov, Jens Kehlet; Bligaard, Thomas; Logadottir, Ashildur; Kitchin, J.R.; Chen, J.G.; Pandelov, S.; Stimming, U.

    In: Electrochemical Society. Journal, Vol. 152, No. 2, 2005, p. J23-J26.

    Publication: Research - peer-reviewJournal article – Annual report year: 2005

  354. 2004
  355. Published

    Atomic and magnetic configurational energetics by the generalized perturbation method. / Ruban, Andrei V.; Shallcross, Sam; Simak, S.I.; Skriver, Hans Lomholt.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 70, No. 12, 2004, p. 125115.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  356. Published

    Bayesian ensemble approach to error estimation of interatomic potentials. / Frederiksen, Søren Lund; Jacobsen, Karsten Wedel; Brown, K.S.; Sethna, J.P.

    In: Physical Review Letters, Vol. 93, No. 16, 2004, p. 165501.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  357. Published
  358. Published

    Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. / Kitchin, J. R.; Nørskov, Jens Kehlet; Barteau, M. A.; Chen, J. G.

    In: Journal of Chemical Physics, Vol. 120, No. 21, 2004, p. 10240-10246.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  359. Published

    Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. / Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.; Chen, J.G.

    In: Physical Review Letters, Vol. 93, No. 15, 2004, p. 156801.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  360. Published

    Simulation of Cu-Mg metallic glass: Thermodynamics and structure. / Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 69, No. 14, 2004, p. 144205.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  361. Published

    Spectroscopic link between adsorption site occupation and local surface chemical reactivity. / Baraldi, A.; Lizzit, S.; Comelli, G.; Kiskinova, M.; Rosei, R.; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 93, No. 4, 2004, p. 046101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  362. 2003
  363. Published

    A direct theoretical approach to the design of super-alloys. / Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: Materialenyt 2, 2003.

    Publication: CommunicationJournal article – Annual report year: 2003

  364. Published

    A simple and realistic model system for studying hydrogen bonds in beta-sheets. / Rossmeisl, Jan; Hinnemann, Berit; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Olsen, Ole H.; Pedersen, Jan T.

    In: Journal of Chemical Physics, Vol. 118, No. 21, 2003, p. 9783-9794.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  365. Published

    Atomic and electronic structure of MoS2 nanoparticles. / Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 67, No. 8, 2003, p. 085410.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  366. Published

    beta-sheet preferences from first principles. / Rossmeisl, Jan; Bækgaard, Iben Sig Buur; Gregersen, Misha Marie; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: American Chemical Society. Journal, Vol. 125, No. 52, 2003, p. 16383-16386.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  367. Published

    Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110). / Wahlström, E. (Editor); Lopez, Nuria; schaub, R.; Thostrup, P.; Rønnau, A.; Africh, C.; Lægsgaard, E.; Nørskov, Jens Kehlet; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 90, No. 2, 2003, p. 026101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  368. Published

    Conductance calculations with a wavelet basis set. / Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 67, No. 11, 2003, p. 115404.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  369. Published

    Four-atom period in the conductance of monatomic al wires. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 91, No. 14, 2003, p. 146801.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  370. Published

    Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach. / Ruban, Andrei; Simak, S.I.; Shallcross, S.; Skriver, Hans Lomholt.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 67, No. 21, 2003, p. 214302.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  371. Published

    Pareto-optimal alloys. / Bligaard, Thomas; Johannesson, Gisli Holmar; Ruban, Andrei; Skriver, Hans Lomholt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Applied Physics Letters, Vol. 83, No. 22, 2003, p. 4527-4529.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  372. Published

    The stability of the hydroxylated (0001) surface of alpha-Al2O3. / Lodziana, Zbigniew; Nørskov, Jens Kehlet; Stoltze, Per.

    In: Journal of Chemical Physics, Vol. 118, No. 24, 2003, p. 11179-11188.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  373. 2002
  374. Published

    Adsorption-induced restructuring of gold nanochains. / Bahn, Sune Rastad; Lopez, Nuria; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 66, No. 8, 2002, p. 081405.

    Publication: Research - peer-reviewJournal article – Annual report year: 2002

  375. Published

    ANODE CATALYST MATERIALS FOR USE IN FUEL CELLS. / Nørskov, Jens Kehlet (Inventor); Liu, Ping (Inventor).

    Patent No.: WO2002082566. Oct 17, 2002.

    Publication: ResearchPatent – Annual report year: 2002

  376. Published

    Atomic and molecular adsorption on Rh(111). / Mavrikakis, Manos; Rempel, J.; Greeley, Jeffrey Philip; Hansen, Lars Bruno; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 117, No. 14, 2002, p. 6737-6744.

    Publication: Research - peer-reviewJournal article – Annual report year: 2002

  377. Published

    Atomic-scale structure of dislocations revealed by scanning tunneling microscopy and molecular dynamics. / Christiansen, Jesper; Morgenstern, K.; Schiøtz, Jakob; Jacobsen, Karsten Wedel; Braun, K.F.; Rieder, K.H.; Laegsgaard, E.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 88, No. 20, 2002, p. 206106.

    Publication: Research - peer-reviewJournal article – Annual report year: 2002

  378. Published
  379. Published

    Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations. / Ruban, Andrei; Simak, S.I.; Korzhavyi, P.A.; Skriver, Hans Lomholt.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 66, No. 2, 2002, p. 024202.

    Publication: Research - peer-reviewJournal article – Annual report year: 2002

  380. Published
  381. 2001
  382. Published

    Adsorption-induced step formation. / Thostrup, P.; Christoffersen, Ebbe; Lorensen, Henrik Qvist; Jacobsen, Karsten Wedel; Besenbacher, Flemming; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 87, No. 12, 2001, p. 126102.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  383. Published

    Adsorption of Cu and Pd on alpha-Al2O3(0001) surfaces with different stoichiometries. / Lodziana, Zbigniew; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 115, No. 24, 2001, p. 11261.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  384. Published

    Calculation of quantum tunneling for a spatially extended defect: The dislocation kink in copper has a low effective mass. / Vegge, Tejs; Sethna, J.P.; Cheong, S.-A.; Jacobsen, Karsten Wedel; Myers, C.R.; Ralph, D.C.

    In: Physical Review Letters, Vol. 86, No. 8, 2001, p. 1546-1549.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  385. Published

    Chain formation of metal atoms. / Bahn, Sune Rastad; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 87, No. 26, 2001, p. 266101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  386. Published

    Density-functional calculation of van der Waals forces for free-electron-like surfaces. / Hult, E.; Hyldgaard, P.; Rossmeisl, Jan; Lundqvist, B.I.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 64, No. 19, 2001, p. 195414.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  387. Published

    Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt3Sn(111). / Watwe, R.M.; Cortright, R.D.; Mavrikakis, Manos; Nørskov, Jens Kehlet; Dumesic, J.A.

    In: Journal of Chemical Physics, Vol. 114, No. 10, 2001, p. 4663-4668.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  388. Published

    Magnetic volcanos in gadolinium Langmuir-Blodgett films. / Tishin, A.M.; Snigirev, O.V.; Khomutov, G.B.; Bohr, Jakob.

    In: Journal of Magnetism and Magnetic Materials, Vol. 234, No. 3, 2001, p. 499-504.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  389. Published

    Mechanical properties and formation mechanisms of a wire of single gold atoms. / Rubio-Bollinger, G.; Bahn, Sune Rastad; Agrait, N.; Jacobsen, Karsten Wedel; Vieira, S.

    In: Physical Review Letters, Vol. 87, No. 2, 2001, p. 026101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  390. Published

    One-dimensional metallic edge states in MoS2. / Bollinger, Mikkel; Lauritsen, J.V.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Helveg, S.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 87, No. 19, 2001, p. 196803.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  391. Published

    Oxygen vacancies as active sites for water dissociation on rutile TiO2(110). / Schaub, R.; Thostrup, P.; Lopez, Nuria; Lægsgaard, E.; Stensgaard, I.; Nørskov, Jens Kehlet; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 87, No. 26, 2001, p. 266104.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  392. Published

    Quantum mode phonon forces between chainmolecules. / Bohr, Jakob.

    In: International Journal of Quantum Chemistry, Vol. 84, No. 2, 2001, p. 249-252.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  393. 2000
  394. Published

    Ammonia synthesis at low temperatures. / Rod, Thomas Holm; Logadottir, Ashildur; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 112, No. 12, 2000, p. 5343-5347.

    Publication: Research - peer-reviewJournal article – Annual report year: 2000

  395. Published

    Atomic-scale structure of single-layer MoS2 nanoclusters. / Helveg, S.; Lauritsen, J. V.; Lægsgaard, E.; Stensgaard, I.; Nørskov, Jens Kehlet; Clausen, B. S.; Topsøe, H.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 84, No. 5, 2000, p. 951-954.

    Publication: Research - peer-reviewJournal article – Annual report year: 2000

  396. Published

    Comment on "density functional simulation of a breaking nanowire" Nakamura et al. reply. / Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 84, No. 11, 2000, p. 2549-2549.

    Publication: Research - peer-reviewEditorial – Annual report year: 2000

  397. Published

    Determination of the of rate cross slip of screw dislocations. / Vegge, Tejs; Rasmussen, Torben; Leffers, Torben; Pedersen, Ole Bøcker; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 85, No. 18, 2000, p. 3866-3869.

    Publication: Research - peer-reviewJournal article – Annual report year: 2000

  398. Published

    Diffusion of N adatoms on the Fe(100) surface. / Pedersen, M. Ø.; Österlund, L.; Mortensen, Jens Jørgen; Mavrikakis, Manos; Hansen, Lars Bruno; Stensgaard, I.; Lægsgaard, E.; Nørskov, Jens Kehlet; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 84, No. 21, 2000, p. 4898-4901.

    Publication: Research - peer-reviewJournal article – Annual report year: 2000

  399. Published

    Exchange energy in the local Airy gas approximation. / Vitos, Levente; Johansson, B.; Kollár, J.; Skriver, Hans Lomholt.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 62, No. 15, 2000, p. 10046-10050.

    Publication: Research - peer-reviewJournal article – Annual report year: 2000

  400. Published

    First principles analysis of hydrogen chemisorption on Pd-Re alloyed overlayers and alloyed surfaces. / Pallassana, Venkataraman; Neurock, Matthew; Hansen, Lars Bruno; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 112, No. 12, 2000, p. 5435-5439.

    Publication: Research - peer-reviewJournal article – Annual report year: 2001

  401. Published

    Local kinetic-energy density of the Airy gas. / Vitos, Levente; Johansson, B.; Kollár, J.; Skriver, Hans Lomholt.

    In: Physical Review A (Atomic, Molecular and Optical Physics), Vol. 61, No. 5, 2000, p. 052511.

    Publication: Research - peer-reviewJournal article – Annual report year: 2000

  402. Published

    Microwave-enhanced folding and denaturation of globular proteins. / Bohr, Henrik; Bohr, Jakob.

    In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, Vol. 61, No. 4, 2000, p. 4310-4314.

    Publication: Research - peer-reviewJournal article – Annual report year: 2000

  403. 1999
  404. Published

    Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. / Schiøtz, Jakob; Vegge, Tejs; Di Tolla, Francesco; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 60, No. 17, 1999, p. 11971-11983.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  405. Published

    Density Functional Simulation of a Breaking Nanowire. / Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 82, No. 7, 1999, p. 1538-1541.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  406. Published

    First-principles calculations of the vacancy formation energy in transition and noble metals. / Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje; Ruban, Andrei; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 59, No. 18, 1999, p. 11693-11703.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  407. Published
  408. Published

    Interface magnetism of 3d transition metals. / Niklasson, A. M. N.; Johansson, B.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 59, No. 9, 1999, p. 6373-6382.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  409. Published

    Mechanisms of self-diffusion on Pt(110). / Lorensen, Henrik Qvist; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 60, No. 8, 1999, p. R5149-R5152.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  410. Published

    Molecular N-2 chemisorption-specific adsorption on step defect sites on Pt surfaces. / Tripa, C. Emil; Zubkov, T.S.; Yates, John T.; Mavrikakis, Manos; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 111, No. 18, 1999, p. 8651-8658.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  411. Published

    Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex. / Rod, Thomas Holm; Hammer, Bjørk; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 82, No. 20, 1999, p. 4054-4057.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  412. Published

    Role of steps in N-2 activation on Ru(0001). / Dahl, Søren; Logadottir, Ashildur; Egeberg, Rasmus; Nielsen, Jane Hvolbæk; Chorkendorff, Ib; Törnqvist, Eric; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 83, No. 9, 1999, p. 1814-1817.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  413. Published

    Surface segregation energies in transition-metal alloys. / Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 59, No. 24, 1999, p. 15990-16000.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  414. Published

    Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) pseudomorphic overlayers. / Pallassana, Venkataraman; Neurock, Matthew; Hansen, Lars Bruno; Hammer, Bjørk; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 60, No. 8, 1999, p. 6146-6154.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  415. 1998
  416. Published

    A theoretical study of adsorption and dissociation on metal surfaces. / Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 1998.

    Publication: ResearchPh.D. thesis – Annual report year: 1998

  417. Published

    Alkali promotion of N-2 dissociation over Ru(0001). / Mortensen, Jens Jørgen; Hammer, Bjørk; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 80, No. 19, 1998, p. 4333-4339.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  418. Published

    Crystal-Structure Contribution to the Solid Solubility in Transition Metal Alloys. / Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 80, No. 6, 1998, p. 1240-1243.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  419. Published

    Effect of Strain on the Reactivity of Metal Surfaces. / Mavrikakis, Manos; Hammer, Bjørk; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 81, No. 13, 1998, p. 2819-2822.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  420. Published

    Kinetic-energy functionals studied by surface calculations. / Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.

    In: Physical Review B Condensed Matter, Vol. 57, No. 19, 1998, p. 12611-12615.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  421. Published

    Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms. / Sørensen, Mads Reinholdt; Brandbyge, Mads; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 57, No. 6, 1998, p. 3283-3294.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  422. Published

    Ordered Phases in Cu2NiZn: A First-Principles Monte Carlo Study. / Simak, S.I.; Ruban, Andrei; Abrikosov, I.A.; Skriver, Hans Lomholt; Johansson, B.

    In: Physical Review Letters, Vol. 81, No. 1, 1998, p. 188-191.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  423. 1997
  424. Published

    Ab initio calculations of partial molar properties in the single-site approximation. / Ruban, Andrei; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 14, 1997, p. 8801-8807.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  425. Published

    Ab initio full charge-density study of the atomic volume of α-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu. / Vitos, Levente; Kollár, J.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 8, 1997, p. 4947-4952.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  426. Published

    Adsorbate Reorganization at Steps: NO on Pd(211). / Hammer, Bjørk; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 79, No. 22, 1997, p. 4441-4444.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  427. Published

    Anomalous atomic volume of alpha-Pu. / Kollar, J.; Vitos, Levente; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 23, 1997, p. 15353-15355.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  428. Published

    Atomistic Determination of Cross-Slip Pathway and Energetics. / Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, Torben; Pedersen, Ole Bøcker; Srinivasan, S.G.; Jonsson, Hannes.

    In: Physical Review Letters, Vol. 79, No. 19, 1997, p. 3676-2679.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  429. Published

    Calculated site substitution in ternary gamma'-Ni3Al: Temperature and composition effects. / Ruban, Andrei; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 2, 1997, p. 856-874.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  430. Published

    Comment on “Cs-Induced Relaxation of the Cu(110) Surface”. / Madsen, A. C. Egsgaard; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 78, No. 1, 1997, p. 158.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  431. Published

    Conductance eigenchannels in nanocontacts. / Brandbyge, Mads; Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 56, No. 23, 1997, p. 14956-14959.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  432. Published

    Evidence for magnetic ordering in ultrathin gadolinium Langmuir-Blodgett films. / Tishin, A.M.; Koksharov, Yu.A.; Bohr, Jakob; Khomutov, G.B.

    In: Physical Review B Condensed Matter, Vol. 55, No. 17, 1997, p. 11064-11067.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  433. Published

    Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals. / Vitos, Levente; Kollár, J.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 20, 1997, p. 13521-13527.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  434. Published

    Heteroepitaxial subsurface growth mode resulting in interlayer mixing. / Murray, P.W.; Thorshaug, S.; Stensgaard, I.; Besenbacher, Flemming; Lægsgaard, E.; Ruban, Andrei; Jacobsen, Karsten Wedel; Kopidakis, Georgios; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 3, 1997, p. 1380-1383.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  435. Published

    Locally self-consistent Green’s function approach to the electronic structure problem. / Abrikosov, I.A.; Simak, S.I.; Johansson, B.; Ruban, Andrei; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 56, No. 15, 1997, p. 9319-9334.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  436. Published

    Magnetic properties of Fe embedded in V and Cr: Thin films and dilute alloys. / Mirbt, S.; Abrikosov, I.A.; Johansson, B.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 1, 1997, p. 67-69.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  437. Published

    Magnetic properties of thin Ni films measured by a dc SQUID-based magnetic microscope. / Snigirev, O.V.; Andreev, K.E.; Tishin, A.M.; Gudoshnikov, S.A.; Bohr, Jakob.

    In: Physical Review B Condensed Matter, Vol. 55, No. 21, 1997, p. 14429-14433.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  438. Published
  439. Published

    Quantum-well-induced ferromagnetism in thin films. / Niklasson, A.M.N.; Mirbt, S.; Skriver, Hans Lomholt; Johansson, B.

    In: Physical Review B Condensed Matter, Vol. 56, No. 6, 1997, p. 3276-3280.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  440. Published

    Rate Theory for Correlated Processes: Double Jumps in Adatom Diffusion. / Jacobsen, J.; Jacobsen, Karsten Wedel; Sethna, J.

    In: Physical Review Letters, Vol. 79, No. 15, 1997, p. 2843-2846.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  441. Published

    Role of attractive forces in tapping tip force microscopy. / Kyhle, Anders; Sørensen, Alexis Hammer; Bohr, Jakob.

    In: Journal of Applied Physics, Vol. 81, No. 10, 1997, p. 6562-6569.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  442. Published

    Scattering and conductance quantization in three-dimensional metal nanocontacts. / Brandbyge, Mads; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 55, No. 4, 1997, p. 2637-2650.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  443. Published
  444. 1996
  445. Published

    Apparent Barrier Height in Scanning Tunneling Microscopy Revisited. / Olesen, L.; Brandbyge, Mads; Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Lægsgaard, E.; Stensgaard, I.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 76, No. 9, 1996, p. 1485-1488.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  446. Published

    A theoretical study of CH4 dissociation on pure and gold-alloyed Ni(111) surfaces. / Kratzer, P.; Hammer, Bjørk; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 105, No. 13, 1996, p. 5595-5604.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  447. Published

    Calculated oscillation periods of the interlayer coupling in Fe/Cr/Fe and Fe/Mo/Fe sandwiches. / Mirbt, S.; Niklasson, A.M.N.; Johansson, B.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 54, No. 9, 1996, p. 6382-6392.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  448. Published

    CO Chemisorption at Metal Surfaces and Overlayers. / Hammer, Bjørk; Morikawa, Y.; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 76, No. 12, 1996, p. 2141-2144.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  449. Published

    Determination of the electronic density of states near buried interfaces: Application to Co/Cu multilayers. / Nilsson, A.; Sthör, J.; Wiell, T.; Aldén, M.; Bennich, P.; Wassdahl, N.; Samant, M.G.; Parkin, S.S.P.; Mårtensson, N.; Nordgren, J.; Johansson, B.; Skriver, Hans Lomholt.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 54, No. 4, 1996, p. 2917-2921.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  450. Published

    Elastic properties of terbium. / Spichkin, Y.I.; Bohr, Jakob; Tishin, A.M.

    In: Physical Review B Condensed Matter, Vol. 54, No. 9, 1996, p. 6019-6022.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  451. Published

    Homoepitaxial Growth of Pt on Pt(100)-hex: Effects of Strongly Anisotropic Diffusion and Finite Island Sizes. / Linderoth, T.R.; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel; Lægsgaard, E.; Stensgaard, I.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 77, No. 1, 1996, p. 87-90.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  452. Published

    Magnetically induced crystal structure and phase stability in Fe1-cCoc. / Abrikosov, I.A.; James, P.; Eriksson, O.; Söderlind, P.; Ruban, Andrei; Skriver, Hans Lomholt; Johansson, B.

    In: Physical Review B Condensed Matter, Vol. 54, No. 5, 1996, p. 3380-3384.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  453. Published

    Order- N Green's Function Technique for Local Environment Effects in Alloys. / Abrikosov, I. A.; Niklasson, A. M. N.; Simak, S. I.; Johansson, B.; Ruban, Andrei; Skriver, Hans Lomholt.

    In: Physical Review Letters, Vol. 76, No. 22, 1996, p. 4203-4206.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  454. Published

    Quantum-well-driven magnetism in thin films. / Mirbt, S.; Johansson, B.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 53, No. 20, 1996, p. 13310-13313.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  455. Published

    Quantum-well states and induced magnetism in Fe/CuN/Fe bcc (001) trilayers. / Niklasson, A.M.N.; Mirbt, S.; Skriver, Hans Lomholt; Johansson, B.

    In: Physical Review B Condensed Matter, Vol. 53, No. 13, 1996, p. 8509-8514.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  456. Published

    Simulations of atomic-scale sliding friction. / Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Stoltze, Per.

    In: Physical Review B Condensed Matter, Vol. 53, No. 4, 1996, p. 2101-2113.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  457. Published

    Structural defects and epitaxial rotation of C-60 and C-70(111) films on GeS(001). / Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; Hevesi, K.; Gensterblum, G.; Yu, L.M.; Pireaux, J.-J.; Grey, Francois; Bohr, Jakob.

    In: Journal of Applied Physics, Vol. 80, No. 6, 1996, p. 3310-3318.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  458. Published

    Thermal Diffusion Processes in Metal-Tip-Surface Interactions: Contact Formation and Adatom Mobility. / Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Jonsson, Hannes.

    In: Physical Review Letters, Vol. 77, No. 25, 1996, p. 5067-5070.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  459. 1995
  460. Published

    Atomic-Scale Determination of Misfit Dislocation Loops at Metal-Metal Interfaces. / Jacobsen, Joachim; Nielsen, L. Pleth; Besenbacher, Flemming; Stensgaard, Ivan; Lægsgaard, Erik; Rasmussen, Torben; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 75, No. 3, 1995, p. 489-492.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  461. Published

    Calculated Phase Diagram for the γ⇌α Transition in Ce. / Johansson, Børje; Abrikosov, I. A.; Aldén, Magnus; Ruban, Andrei; Skriver, Hans Lomholt.

    In: Physical Review Letters, Vol. 74, No. 12, 1995.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  462. Published

    "Dealloying" Phase Separation during Growth of Au on Ni(110). / Nielsen, L. Pleth; Besenbacher, Flemming; Stensgaard, I.; Lægsgaard, E.; Engdahl, C.; Stoltze, Per; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 74, No. 7, 1995, p. 1159-1162.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  463. Published

    Direct pathway for sticking/desorption of H2 on Si(100). / Kratzer, Peter; Hammer, Bjørk; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 51, No. 19, 1995, p. 13432-13440.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  464. Published

    Effect of strain on surface diffusion and nucleation. / Brune, Harald; Bromann, Karsten; Röder, Holger; Kern, Klaus; Jacobsen, Joachim; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 52, No. 20, 1995, p. 14380-14383.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  465. Published
  466. Published

    Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys. / Ruban, Andrei; Abrikosov, I. A.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 51, No. 19, 1995, p. 12958-12968.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  467. Published

    Internal resonances in periodically modulated long Josephson junctions. / Larsen, Britt Hvolbæk; Mygind, Jesper; Ustinov, Alexey V.

    In: I E E E Transactions on Applied Superconductivity, Vol. 5, No. 2, 1995, p. 2947-2950.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  468. Published

    Island Shape-Induced Transition from 2D to 3D Growth for Pt/Pt(111). / Jacobsen, Joachim; Jacobsen, Karsten Wedel; Stoltze, Per; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 74, No. 12, 1995, p. 2295-2298.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  469. Published

    Madelung energy for random metallic alloys in the coherent potential approximation. / Korzhavyi, P. A.; Ruban, Andrei; Abrikosov, I. A.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 51, No. 9, 1995, p. 5773-5780.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  470. Published

    Magnetic coupling in 3d transition-metal monolayers and bilayers on bcc (100) iron. / Mirbt, S.; Eriksson, O.; Johansson, B.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 52, No. 21, 1995, p. 15070-15073.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  471. Published

    Nature of Dislocations in Silicon. / Hansen, Lars Bruno; Stokbro, Kurt; Lundqvist, Bengt; Jacobsen, Karsten Wedel; Deaven, D. M.

    In: Physical Review Letters, Vol. 75, No. 24, 1995, p. 4444-4447.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  472. Published

    Origin of metallic surface core-level shifts. / Aldén, Magnus; Skriver, Hans Lomholt; Abrikosov, I. A.; Johansson, Börje.

    In: Physical Review B Condensed Matter, Vol. 51, No. 3, 1995, p. 1981-1984.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  473. Published

    Quantized conductance in an atom-sized point-contact - Reply. / Olesen, L.; Laegsgaard, E.; Stensgaard, I.; Besenbacher, Flemming; Schiøtz, Jakob; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 74, No. 11, 1995, p. 2147-2147.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  474. Published
  475. Published

    Surface shift of the occupied and unoccupied 4f levels of the rare-earth metals. / Aldén, Magnus; Johansson, Börje; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 51, No. 8, 1995, p. 5386-5396.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  476. Published

    Surface stress, surface elasticity, and the size effect in surface segregation. / Schmid, M.; Hofer, W.; Varga, P.; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 51, No. 16, 1995, p. 10937-10946.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  477. Published

    Theoretical aspects of the FecNi1-c Invar alloy. / Abrikosov, I. A.; Eriksson, O.; Söderlind, P.; Skriver, Hans Lomholt; Johansson, B.

    In: Physical Review B Condensed Matter, Vol. 51, No. 2, 1995, p. 1058-1063.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  478. 1994
  479. Published

    600 GHz resonant mode in a parallel array of Josephson tunnel junctions connected by superconducting microstrip lines. / Kaplunenko, V. K.; Larsen, Britt Hvolbæk; Mygind, Jesper; Pedersen, Niels Falsig.

    In: Journal of Applied Physics, Vol. 76, No. 5, 1994, p. 3172-3176.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  480. Published

    Ab initio study of antiphase boundaries and stacking faults in L12 and DO22 compounds. / Rosengaard, N. M.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 50, No. 7, 1994, p. 4848-4858.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  481. Published

    Ab initio study of long-period superstructures in close-packed A3B compounds. / Rosengaard, N. M.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 49, No. 20, 1994, p. 14666-14675.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  482. Published

    Calculated orientation dependence of surface segregations in Pt50Ni50. / Abrikosov, I. A.; Ruban, Andrei; Skriver, Hans Lomholt; Johansson, B.

    In: Physical Review B Condensed Matter, Vol. 50, No. 3, 1994, p. 2039-2042.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  483. Published

    Effective-medium tight-binding model for silicon. / Stokbro, Kurt; Chetty, N.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 50, No. 15, 1994, p. 10727-10741.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  484. Published

    Full charge-density calculation of the surface energy of metals. / Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 49, No. 23, 1994, p. 16694-16701.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  485. Published

    Multidimensional Potential Energy Surface for H2 Dissociation over Cu(111). / Hammer, Bjørk; Scheffler, Matthias; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 73, No. 10, 1994, p. 1400-1403.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  486. Published

    Quantized conductance in an atom-sized point contact. / Olesen, L.; Laegsgaard, E.; Stensgaard, I.; Besenbacher, Flemming; Schiøtz, Jakob; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 72, No. 14, 1994, p. 2251-2254.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  487. Published

    Self-consistent electronic structure and segregation profiles of the Cu-Ni (001) random-alloy surface. / Ruban, Andrei; Abrikosov, I. A.; Kats, D. Ya.; Gorelikov, D.; Jacobsen, Karsten Wedel; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 49, No. 16, 1994, p. 11383-11396.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  488. Published

    Self-consistent Green’s-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening. / Aldén, M.; Abrikosov, I. A.; Johansson, B.; Rosengaard, N. M.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 50, No. 8, 1994, p. 5131-5146.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  489. Published

    Surface core-level shifts for simple metals. / Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje.

    In: Physical Review B Condensed Matter, Vol. 50, No. 16, 1994, p. 12118-12130.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  490. Published

    Surface energy and work function of the light actinides. / Kollár, J.; Vitos, Levente; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 49, No. 16, 1994, p. 11288-11292.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  491. 1993
  492. Published

    Ab initio surface core-level shifts and surface segregation energies. / Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje.

    In: Physical Review Letters, Vol. 71, No. 15, 1993, p. 2449-2452.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  493. Published

    Accommodation and diffusion of Cu deposited on flat and stepped Cu(111) surfaces. / Stoltze, Per; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 48, No. 8, 1993, p. 5607-5611.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  494. Published

    Calculated stacking-fault energies of elemental metals. / Rosengaard, N. M.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 47, No. 19, 1993, p. 12865-12873.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  495. Published

    Deep layer-resolved core-level shifts in the beryllium surface. / Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje.

    In: Physical Review Letters, Vol. 71, No. 15, 1993, p. 2457-2460.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  496. Published

    Initial growth of Au on Ni(110): Surface alloying of immiscible metals. / Nielsen, L. Pleth; Besenbacher, Flemming; Stensgaard, I.; Laegsgaard, E.; Engdahl, C.; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 71, No. 5, 1993, p. 754-757.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  497. Published

    Role of nonlocal exchange correlation in activated adsorption. / Hammer, Bjørk; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 70, No. 25, 1993, p. 3971-3974.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  498. Published

    Self-consistent linear-muffin-tin-orbitals coherent-potential technique for bulk and surface calculations: Cu-Ni, Ag-Pd, and Au-Pt random alloys. / Abrikosov, I. A.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 47, No. 24, 1993, p. 16532-16541.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  499. Published

    Self-induced magnetic field effects caused by edge currents in parallel array of Josephson junctions. / Kaplunenko, V. K.; Goldobin, E. B.; Khabipov, M. I.; Larsen, Britt Hvolbæk; Mygind, Jesper; Pedersen, Niels Falsig.

    In: Journal of Applied Physics, Vol. 74, No. 9, 1993, p. 5854-5858.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  500. 1992
  501. Published

    Ab initio potential for solids. / Chetty, N.; Stokbro, Kurt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 46, No. 7, 1992, p. 3798-3809.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  502. Published

    Ab initio work function of elemental metals. / Skriver, Hans Lomholt; Rosengaard, N. M.

    In: Physical Review B Condensed Matter, Vol. 45, No. 16, 1992, p. 9410-9412.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  503. Published

    Calculated surface-energy anomaly in the 3d metals. / Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.; Johansson, B.

    In: Physical Review Letters, Vol. 69, No. 15, 1992, p. 2296-2298.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  504. Published

    Dissociation path for H2 on Al(110). / Hammer, Bjørk; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 69, No. 13, 1992, p. 1971-1974.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  505. Published

    Multidimensional effects in dissociative chemisorption: H2 on Cu and Ni surfaces. / Engdahl, C.; Lundqvist, Bengt; Nielsen, U.; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 45, No. 19, 1992, p. 11362-11365.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  506. Published

    Surface energy and work function of elemental metals. / Skriver, Hans Lomholt; Rosengaard, N. M.

    In: Physical Review B Condensed Matter, Vol. 46, No. 11, 1992, p. 7157-7168.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  507. Published

    Surface magnetism in iron, cobalt, and nickel. / Alde´n, M.; Mirbt, S.; Skriver, Hans Lomholt; Rosengaard, N. M.

    In: Physical Review B Condensed Matter, Vol. 46, No. 10, 1992, p. 6303-6312.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  508. 1991
  509. Published

    Anharmonicity and disorder on the Cu(110) surface. / Ditlevsen, Peter; Stoltze, Per; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 44, No. 23, 1991, p. 13002-13009.

    Publication: Research - peer-reviewJournal article – Annual report year: 1991

  510. Published

    Self-consistent Green’s-function technique for surfaces and interfaces. / Skriver, Hans Lomholt; Rosengaard, N. M.

    In: Physical Review B Condensed Matter, Vol. 43, No. 12, 1991, p. 9538-9549.

    Publication: Research - peer-reviewJournal article – Annual report year: 1991

  511. Published

    Self-diffusion on copper surfaces. / Hansen, L.; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 44, No. 12, 1991, p. 6523-6526.

    Publication: Research - peer-reviewJournal article – Annual report year: 1991

  512. 1990
  513. Published

    Electron-phonon coupling in the rare-earth metals. / Skriver, Hans Lomholt; Mertig, I.

    In: Physical Review B Condensed Matter, Vol. 41, No. 10, 1990, p. 6553-6557.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  514. Published

    Energies controlling nucleation and growth processes: The case of Ag/W(110). / Jones, G. W.; Marcano, J. M.; Nørskov, Jens Kehlet; Venables, J. A.

    In: Physical Review Letters, Vol. 65, No. 26, 1990, p. 3317-3320.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  515. Published

    Is there a contraction of the interatomic distance in small metal particles?. / Hansen, Lars Bruno; Stoltze, Per; Nørskov, Jens Kehlet; Clausen, B. S.; Niemann, W.

    In: Physical Review Letters, Vol. 64, No. 26, 1990, p. 3155-3158.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  516. Published

    Oxygen chemisorption on Cu(110): A model for the c(6×2) structure. / Feidenhans'l, Robert Krarup; Grey, Francois; Nielsen, Mourits; Besenbacher, Flemming; Jensen, F.; Laegsgaard, E.; Stensgaard, I.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Johnson, R. L.

    In: Physical Review Letters, Vol. 65, No. 16, 1990, p. 2027-2030.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  517. Published

    The dissociative adsorption of hydrogen: Two-, three-, and four-dimensional quantum simulations. / Nielsen, Ulrik; Halstead, David; Holloway, Stephen; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 93, No. 4, 1990, p. 2879-2884.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  518. Published

    Theory of the oxygen-induced restructuring of Cu(110) and Cu(100) surfaces. / Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 65, No. 14, 1990, p. 1788-1791.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  519. 1989
  520. Published

    Effective medium potentials for molecule-surface interactions: H2 on Cu and Ni surfaces. / Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 90, No. 12, 1989, p. 7461-7471.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

  521. Published

    Electronic structure and magnetic properties of selected lanthanide and actinide intermetallic Laves-phase alloys. / Eriksson, Olle; Johansson, Börje; Brooks, M. S. S.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 40, No. 14, 1989, p. 9519-9528.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

  522. Published

    Electronic structure, cohesive, and magnetic properties of the actinide-iridium Laves phases. / Eriksson, O.; Johansson, B.; Brooks, M. S. S.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 39, No. 9, 1989, p. 5647-5654.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

  523. Published

    Electronic structure of the actinide-Rh3 systems and the 5f localization in UPd3. / Eriksson, Olle; Johansson, Börje; Brooks, M. S. S.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 40, No. 14, 1989, p. 9508-9518.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

  524. Published

    H-H interactions in Pd. / Christensen, O. B.; Ditlevsen, Peter; Jacobsen, Karsten Wedel; Stoltze, Per; Nielsen, Ole Holm; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 40, No. 3, 1989, p. 1993-1996.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

  525. Published

    Inelastic scattering in resonant tunneling. / Wingreen, Ned S.; Jacobsen, Karsten Wedel; Wilkins, John W.

    In: Physical Review B Condensed Matter, Vol. 40, No. 17, 1989, p. 11834-11850.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

  526. Published

    Itinerant magnetism in CeRh3B2. / Eriksson, Olle; Johansson, Börje; Brooks, M. S. S.; Skriver, Hans Lomholt; Sjöström, Jörgen.

    In: Physical Review B Condensed Matter, Vol. 40, No. 7, 1989, p. 5270-5273.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

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