Center for Atomic-scale Materials Design

  1. 2015
  2. E-pub ahead of print
  3. Published
  4. Published

    A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides. / Xu, Zhongnan; Rossmeisl, Jan; Kitchin, John R.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 9, 2015, p. 4827-4833.

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

  5. Published
  6. Published

    Design of two-photon molecular tandem architectures for solar cells by ab initio theory. / Ørnsø, Kristian Baruël; García Lastra, Juan Maria; De La Torre, Gema; Rubio, Angel; Thygesen, Kristian Sommer.

    In: Chemical Science, Vol. 6, 2015, p. 3018-3025.

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

  7. Published

    Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)(2)](2+). / Vanko, Gyoergy; Bordage, Amelie; Papai, Matyas; Haldrup, Kristoffer; Gatzel, Pieter; March, Anne Marie; Doumy, Gilles; Britz, Alexander; Galler, Andreas; Assefa, Tadesse; Cabaret, Delphine; Juhin, Amelie; Brandt van Driel, Tim; Kjær, Kasper Skov; Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Lemke, Henrik Till; Gallo, Erik; Rovezzi, Mauro; Nemeth, Zoltan; Rozsalyi, Emese; Rozgonyi, Tams; Uhlig, Jens; Sundstrom, Villy; Nielsen, Martin Meedom; Young, Linda; Southworth, Stephen H.; Bressler, Christian; Gawelda, Wojciech.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 11, 2015, p. 5888-5902.

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

  8. Published
  9. Published

    First principles study of (Cd, Hg, In, Tl, Sn, Pb, As, Sb, Bi, Se) modified Pt(111), Pt(100) and Pt(211) electrodes as CO oxidation catalysts. / Tripkovic, Vladimir.

    In: Electrochimica Acta, Vol. 168, 2015, p. 370-378.

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

  10. Published

    Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces. / Bhowmik, Arghya; Hansen, Heine Anton; Vegge, Tejs.

    In: W S S A Meeting Abstracts (Online), Vol. MA2015-01, No. 32, 2015, p. 1859.

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

  11. Published

    Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries. / Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs.

    In: W S S A Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 2015, p. 1781.

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

  12. Published
  13. Published

    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, Vol. 25, No. 2, 2015, p. 184–192.

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

  14. Published
  15. Published

    Single-Molecule Electrochemical Transistor Utilizing a Nickel-Pyridyl Spinterface. / Brooke, Richard J.; Jin, Chengjun; Szumski, Doug S.; Nichols, Richard John; Mao, Bing-Wei; Thygesen, Kristian Sommer; Schwarzacher, Walther.

    In: Nano Letters, Vol. 15, No. 1, 2015, p. 275-280.

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

  16. 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

  17. Published
  18. Published

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

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

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

  19. Published

    Two-dimensional metal dichalcogenides and oxides for hydrogen evolution : A computational screening approach. / Pandey, Mohnish; Vojvodic, Aleksandra; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Physical Chemistry Letters, Vol. 6, No. 9, 2015, p. 1527-1585.

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

  20. Published
  21. Published

    Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses. / Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; Brandt van Driel, Tim; Dohn, Asmus Ougaard; Adachi, Shin-ichi; Bordage, Amélie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus Ougaard; Galler, Andreas; Gawelda, Wojciech; Gosztola, David; Haldrup, Kristoffer; Harlang, Tobias; Liu, Yizhu; Møller, Klaus Braagaard; Németh, Zoltán; Nozawa, Shunsuke ; Pápai, Mátyás ; Sato, Tokushi; Sato, Takahiro; Suarez-Alcantara, Karina ; Togashi, Tadashi; Tono, Kensuke ; Uhlig, Jens; Vithanage, Dimali A.; Wärnmark, Kenneth; Yabashi, Makina; Zhang, Jianxin; Sundström, Villy; Nielsen, Martin Meedom.

    In: Nature Communications, Vol. 6, 6359, 2015.

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

  22. Published

    Widely available active sites on Ni2P for electrochemical hydrogen evolution - insights from first principles calculations. / Hansen, Martin Hangaard; Stern, Lucas-Alexandre; Feng, Ligang; Rossmeisl, Jan; Hu, Xile.

    In: Physical Chemistry Chemical Physics, Vol. 17, No. 16, 2015, p. 10823-10829.

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

  23. 2014
  24. Published
  25. Published
  26. 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

  27. 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

  28. 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

  29. Published

    Beyond the volcano limitations in electrocatalysis - oxygen evolution reaction. / Halck, Niels Bendtsen; Petrykin, Valery; Krtil, Petr; Rossmeisl, Jan.

    In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 16, No. 27, 2014, p. 13682-13688.

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

  30. 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

  31. 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

  32. Published
  33. Published

    Computational Design of New Materials for Ammonia Storage. / Jensen, Peter Bjerre; Vegge, Tejs (Supervisor); Quaade, Ulrich.

    Department of Energy Conversion and Storage, Technical University of Denmark, 2014. 137 p.

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

  34. 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

  35. Published
  36. 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

  37. 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

  38. Published
  39. Published
  40. Published
  41. Published

    Electrochemical Control of Single-Molecule Conductance by Fermi- Level Tuning and Conjugation Switching. / Baghernejad, Masoud; Zhao, Xiaotao; Ørnsø, Kristian Baruël; Füeg, Michael; Moreno-García, Pavel; Rudnev, Alexander V.; Kaliginedi, Veerabhadrarao; Vesztergom, Soma; Huang, Cancan; Hong, Wenjing; Broekmann, Peter; Wandlowski, Thomas; Thygesen, Kristian Sommer; Bryce, Martin R.

    In: Journal of the American Chemical Society, Vol. 136, No. 52, 2014, p. 17922-17925.

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

  42. 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

  43. Published
  44. Published
  45. 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

  46. 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

  47. Published
  48. Published

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

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

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

  49. 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. 278-289.

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

  50. 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

  51. 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

  52. Published

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

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

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

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