Center for Atomic-scale Materials Design

  1. 2015
  2. Published

    Solid solution barium–strontium chlorides with tunable ammonia desorption properties and superior storage capacity. / Bialy, Agata ; Jensen, Peter Bjerre; Blanchard, Didier; Vegge, Tejs; Quaade, Ulrich J.

    In: Journal of Solid State Chemistry, Vol. 221, 2015, p. 32–36.

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

  3. 2014
  4. Published
  5. Published
  6. Published

    Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory. / Olsen, Thomas; Thygesen, Kristian Sommer.

    In: PHYSICAL REVIEW LETTERS, Vol. 112, No. 20, 2014, p. 203001.

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

  7. Published

    Assessing the reliability of calculated catalytic ammonia synthesis rates. / Medford, Andrew James; Wellendorff, Jess; Vojvodic, Aleksandra; Studt, Felix; Abild-Pedersen, Frank; Jacobsen, Karsten Wedel; Bligaard, Thomas ; Nørskov, Jens K.

    In: Science, Vol. 345, No. 6193, 2014, p. 197-200.

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

  8. Published

    Bandgap calculations and trends of organometal halide perovskites. / Castelli, Ivano Eligio; García Lastra, Juan Maria; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: A P L Materials, Vol. 2, No. 8, 2014, p. 081514-1 - 081514-7.

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

  9. Published

    Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Topics in Catalysis, Vol. 57, No. 1-4, 2014, p. 265-272.

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

  10. Published

    Comment on Y. Couder and E. Fort. / Andersen, Anders Peter; Madsen, Jacob; Reichelt, Christian Günther; Ahl, Sonja Rosenlund; Lautrup, Benny; Ellegaard, Clive Sigurd; Levinsen, Mogens; Bohr, Tomas.

    In: Arxiv.org: Physics, No. arXiv:1405.0466v1, 2014.

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

  11. Published
  12. Published

    Cross-conjugation and quantum interference: a general correlation?. / Valkenier, Hennie; Guedon, Constant M.; Markussen, Troels; Thygesen, Kristian Sommer; van der Molen, Sense J.; Hummelen, Jan C.

    In: Physical Chemistry Chemical Physics, Vol. 16, No. 2, 2014, p. 653-662.

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

  13. Published

    Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J.; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 16, 2014, p. 19732-19740.

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

  14. Published

    Designing New Materials for Ammonia Storage Using Density Functional Theory and Genetic Algorithms. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J.; Vegge, Tejs.

    2014. Abstract from International Discussion on Hydrogen Energy and Applications, Nantes, France.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2014

  15. Published
  16. Published
  17. Published

    Dynamical image-charge effect in molecular tunnel junctions : Beyond energy level alignment. / Jin, Chengjun; Thygesen, Kristian Sommer.

    In: PHYSICAL REVIEW B, Vol. 89, No. 4, 2014, p. 041102.

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

  18. Published

    Elucidating the activity of stepped Pt single crystals for oxygen reduction. / Bandarenka, Aliaksandr S.; Hansen, Heine Anton; Rossmeisl, Jan; Stephens, Ifan.

    In: Physical Chemistry Chemical Physics, Vol. 16, No. 27, 2014, p. 13625-13625.

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

  19. Published
  20. Published

    Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers. / Calle-Vallejo, Federico; Martinez, Jose I.; García Lastra, Juan Maria; Sautet, Philippe; Loffreda, David.

    In: Angewandte Chemie (International Edition), Vol. 53, No. 32, 2014, p. 8316-8319.

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

  21. Published

    Formic Acid Oxidation at Platinum-Bismuth Clusters. / Lovic, J. D.; Stevanovic, S. I.; Tripkovic, D. V.; Tripkovic, Vladimir; Stevanovic, R. M.; Popovic, K. Dj.; Jovanovic, V. M.

    In: Electrochemical Society. Journal, Vol. 161, No. 9, 2014, p. H547-H554.

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

  22. Published
  23. Published

    Insight into the Effect of Sn on CO and Formic Acid Oxidation at PtSn Catalysts. / Stevanović, S.; Tripković, D.; Tripkovic, Vladimir; Minić, D.; Gavrilović, A.; Tripković, A.; Jovanović, V. M.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 118, No. 1, 2014, p. 20278-289.

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

  24. Published

    Intermetallic Alloys as CO Electroreduction Catalysts-Role of Isolated Active Sites. / Karamad, Mohammadreza; Tripkovic, Vladimir; Rossmeisl, Jan.

    In: A C S Catalysis, Vol. 4, No. 7, 2014, p. 2268-2273.

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

  25. Published

    mBEEF : An accurate semi-local Bayesian error estimation density functional. / Wellendorff, Jess; Lundgård, Keld Troen; Jacobsen, Karsten Wedel; Bligaard, Thomas .

    In: The Journal of Chemical Physics, Vol. 140, No. 14, 2014, p. 144107.

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

  26. E-pub ahead of print

    Nanoconfined LiBH4 as a Fast Lithium Ion Conductor. / Blanchard, Didier; Nale, Angeloclaudio ; Sveinbjörnsson, Dadi Þorsteinn; Eggenhuisen, Tamara M. ; Verkuijlen, Margriet H. W. ; Suwarno, Dr.; Vegge, Tejs; Kentgens, Arno P. M. ; Jongh, Petra E. de .

    In: Advanced Functional Materials, 2014.

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

  27. 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

  28. Published
  29. Published
  30. Published
  31. Published

    Selective poisoning of Li-air batteries for increased discharge capacity. / Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs.

    In: R S C Advances, Vol. 4, No. 30, 2014, p. 15671-15674.

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

  32. Published

    Sharp Lines Due to Cr3+ and Mn2+ Impurities in Insulators: Going Beyond the Usual Tanabe−Sugano Approach. / García Lastra, Juan Maria; García-Fernández, P.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 118, No. 12, 2014, p. 2377-2384.

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

  33. Published
  34. Published
  35. Published
  36. Published

    Temperature effects on quantum interference in molecular junctions. / Markussen, Troels; Thygesen, Kristian Sommer.

    In: PHYSICAL REVIEW B, Vol. 89, No. 8, 2014, p. 085420.

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

  37. Published
  38. Published

    Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001). / Medford, Andrew James; Sehested, Jens; Rossmeisl, Jan; Chorkendorff, Ib; Studt, Felix; Nørskov, Jens K.; Moses, Poul Georg.

    In: Journal of Catalysis, Vol. 309, 2014, p. 397-407.

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

  39. Published
  40. Published
  41. 2013
  42. Published
  43. Published

    Carbon nanotubes as heat dissipaters in microelectronics. / Pérez Paz, Alejandro; García-Lastra, Juan María; Markussen, Troels; Thygesen, Kristian Sommer; Rubio, Angel.

    In: The European Physical Journal B, Vol. 86, No. 5, 234, 2013, p. 1-14.

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

  44. Published

    Computational analysis of gas-solid interactions in materials for energy storage and conversion. / Lysgaard, Steen; Vegge, Tejs (Main supervisor); Bligaard, Thomas (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 137 p.

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

  45. Published

    Computational Approach to Electron Charge Transfer Reactions. / Jónsson, Elvar Örn; Jacobsen, Karsten Wedel (Main supervisor); Thygesen, Kristian Sommer (Supervisor); Ulstrup, Jens (Supervisor).

    Department of Physics, Technical University of Denmark, 2013. 241 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2014

  46. Published

    Computational Design and Characterization of New Battery Materials. / Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs (Main supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 144 p.

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

  47. Published

    Computational Screening of Materials for Water Splitting Applications. / Castelli, Ivano Eligio; Jacobsen, Karsten Wedel (Main supervisor); Thygesen, Kristian Sommer (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 204 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2014

  48. Published

    Density functional theory studies of transition metal nanoparticles in catalysis. / Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua; Chun, Hee-Joon; Clayborne, Andre; Li, Lin; Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Larsen, Ask Hjorth; Kleis, Jesper; Jacobsen, Karsten Wedel; Romero, Nichols.

    In: Abstracts of Papers of the American Chemical Society, Vol. 246, 2013, p. -.

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

  49. 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

  50. Published
  51. Published

    Electrocatalytic Activity and Selectivity - a Density Functional Theory Study. / Karamad, Mohammadreza; Rossmeisl, Jan (Supervisor).

    Department of Physics, Technical University of Denmark, 2013. 261 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2014

  52. Published

    Electrochemical ammonia production on molybdenum nitride nanoclusters. / Howalt, Jakob Geelmuyden; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 48, 2013, p. 20957-20965.

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

  53. Published
  54. 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

  55. Published
  56. 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

  57. Published
  58. Published
  59. Published

    In silico search for novel methane steam reforming catalysts. / Xu, Yue; Lausche, Adam C; Wang, Shengguang; Khan, Tuhin Suvra; Abild-Pedersen, Frank; Studt, Felix; Nørskov, Jens K; Bligaard, Thomas .

    In: New Journal of Physics, Vol. 15, No. 12, 2013, p. 125021.

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

  60. Published

    NOx Removal and Effect of Adsorbate-Adsorbate Interactions. / Khan, Tuhin Suvra; Rossmeisl, Jan (Main supervisor); Bligaard, Thomas (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 286 p.

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

  61. Published

    Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods. / Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A. .

    In: Current Inorganic Chemistry, Vol. 3, 2013, p. 213-219.

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

  62. Published
  63. Published

    Origin of Electrolyte-Dopant Dependent Sulfur Poisoning of SOFC Anodes. / Zeng, Zhenhua; Björketun, Mårten E; Ebbesen, Sune Dalgaard; Mogensen, Mogens; Rossmeisl, Jan.

    ECS Meeting Abstracts . Vol. MA2013-02 2013. p. 20755 (ECS Meeting Abstracts ).

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

  64. Published

    Platinum redispersion on metal oxides in low temperature fuel cells. / Tripkovic, Vladimir; Cerri, Isotta; Nagami, Tetsuo; Bligaard, Thomas ; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 9, 2013, p. 3279-3285.

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

  65. 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

  66. Published

    Quantum Phase Transitions in CoCl2 salts, and the Nature of the Co-existance of Magnetism and Superconductivity in Y9Co7 and La2-xSrxCuO4+y. / Larsen, Jacob; Christensen, Niels Bech (Main supervisor); Niedermayer, Christof (Supervisor); Vegge, Tejs (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 193 p.

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

  67. 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

  68. 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

  69. Published

    Surface adsorption in strontium chloride ammines. / Ammitzbøll, Andreas L.; Lysgaard, Steen; Klukowska, Agata; Vegge, Tejs; Quaade, Ulrich J.

    In: Journal of Chemical Physics, Vol. 138, No. 16, 2013, p. 164701.

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

  70. Published
  71. Published

    Theoretical Investigations of Novel Materials for Nitrogen Fixation. / Howalt, Jakob Geelmuyden; Vegge, Tejs (Supervisor); Bligaard, Thomas (Supervisor).

    Technical University of Denmark (DTU), 2013. 203 p.

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

  72. Published

    Towards atomic scale modeling of the electrochemical interface. / Rossmeisl, Jan.

    In: Abstracts of Papers of the American Chemical Society, Vol. 58, No. 1, 2013, p. 727.

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

  73. 2012
  74. Published

    Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts. / Peterson, Andrew; Nørskov, Jens K.

    In: Journal of Physical Chemistry Letters, Vol. 3, No. 2, 2012, p. 251-258.

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

  75. 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

  76. 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

  77. Published
  78. Published

    Resolving the stability and structure of strontium chloride amines from equilibrium pressures, XRD and DFT. / Lysgaard, Steen; Ammitzbøll, Andreas L. ; Johnsen, Rune; Norby, Poul; Quaade, Ulrich J.; Vegge, Tejs.

    In: International Journal of Hydrogen Energy, Vol. 37, No. 24, 2012, p. 18927-18936.

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

  79. 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

  80. 2011
  81. Published
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