Center for Atomic-scale Materials Design

  1. 2016
  2. Published
  3. Published

    Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments. / Abghoui, Younes ; Garden, Anna L. ; Howalt, Jakob Geelmuyden; Vegge, Tejs; Skúlason, Egill.

    In: A C S Catalysis, Vol. 6, 2016, p. 635–646.

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

  4. 2015
  5. E-pub ahead of print

    Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport. / Hinsche, Nicki Frank; Rittweger, Florian; Hölzer, Martin; Zahn, Peter; Ernst, Arthur; Mertig, Ingrid.

    In: Physica Status Solidi. A: Applications and Materials Science (Print), 2015.

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

  6. Published

    Ab Initio Thermodynamic Modeling of Electrified Metal-Oxide Interfaces : Consistent Treatment of Electronic and Ionic Chemical Potentials. / Zeng, Zhenhua; Hansen, Martin Hangaard; Greeley, Jeff; Rossmeisl, Jan; Björketun, Mårten.

    In: W S S A Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 201786, 2015.

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

  7. Published

    Accelerated DFT-Based Design of Materials for Ammonia Storage. / Jensen, Peter Bjerre; Bialy, Agata ; Blanchard, Didier; Lysgaard, Steen; Reumert, Alexander K. ; Quaade, Ulrich J.; Vegge, Tejs.

    In: Chemistry of Materials, Vol. 27, No. 13, 2015, p. 4552–4561.

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

  8. Published
  9. Published
  10. 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

  11. Published

    Anharmonic stabilization and band gap renormalization in the perovskite CsSnI3. / Patrick, Christopher; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Physical Review B, Vol. 92, No. 20, 201205, 2015.

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

  12. Published
  13. Published

    Calculated optical absorption of different perovskite phases. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Materials Chemistry A, Vol. 3, No. 23, 2015, p. 12343-12349.

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

  14. E-pub ahead of print

    Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon. / Bhowmik, Arghya; Malik, R.; Prakash, S.; Sarkar, Tanmay ; Bharadwaj, Mridula Dixit ; Aich, S.; Ghosh, Sourov.

    In: Journal of Alloys and Compounds, 2015.

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

  15. Published

    Comparison between the Oxygen Reduction Reaction Activity of Pd5Ce and Pt5Ce : The Importance of Crystal Structure. / Tripkovic, Vladimir; Zheng, Jian; Rizzi, Gian Andrea; Marega, Carla; Durante, Christian; Rossmeisl, Jan; Granozzi, Gaetano.

    In: A C S Catalysis, Vol. 5, No. 10, 2015, p. 6032-6040.

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

  16. Published
  17. Published

    Computational Analysis and Design of New Materials for Metal-Air Batteries. / Mekonnen, Yedilfana Setarge; Vegge, Tejs (Supervisor); García Lastra, Juan Maria (Supervisor); Hummelshøj, Jens Strabo.

    DTU Energy, 2015. 143 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

  18. Published

    Computational thermodynamics in electric current metallurgy. / Bhowmik, Arghya; Qin, R.S. .

    In: Materials Science and Technology, Vol. 31, No. 13a, 2015, p. 1560-1563.

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

  19. Published
  20. Published
  21. 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

  22. 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; Pápai, Mátyás Imre; 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

  23. Published

    Double-slit experiment with single wave-driven particles and its relation to quantum mechanics. / Andersen, Anders Peter; Madsen, Jacob; Reichelt, Christian Günther; Ahl, Sonja Rosenlund; Lautrup, Benny; Ellegaard, Clive; Levinsen, Mogens T.; Bohr, Tomas.

    In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol. 92, No. 1, 013006, 2015, p. 14.

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

  24. Published

    Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study. / Hu, Qiang; Colmenares Rausseo, Luis César ; Martinez, Umberto ; Dahl, Paul Inge ; García Lastra, Juan Maria; Vullum, Per Erik ; Svenum, Ingeborg-Helene ; Vegge, Tejs.

    In: A C S Applied Materials and Interfaces, Vol. 7, No. 50, 2015, p. 27782–27795.

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

  25. Published

    Excitons in van der Waals heterostructures : The important role of dielectric screening. / Latini, Simone; Olsen, Thomas; Thygesen, Kristian Sommer.

    In: Physical Review B, Vol. 92, No. 24, 245123, 2015.

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

  26. Published
  27. 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

  28. Published

    Fundamental mechanisms in Li-air battery electrochemistry. / Højberg, Jonathan; Vegge, Tejs (Supervisor); Norby, Poul (Supervisor); Johansen, Keld (Supervisor).

    DTU Energy, 2015. 199 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

  29. Published
  30. Published

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

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 32, 1859, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  31. Published

    Identifying systematic DFT errors in catalytic reactions. / Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs.

    In: Catalysis Science & Technology, Vol. 5, No. 11, 2015, p. 4946-4949.

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

  32. Published
  33. Published

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

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 1781, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  34. Published

    Improved description of metal oxide stability : Beyond the random phase approximation with renormalized kernels. / Jauho, Thomas Stenbæk; Olsen, Thomas; Bligaard, Thomas ; Thygesen, Kristian Sommer.

    In: Physical Review B, Vol. 92, No. 11, 115140, 2015.

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

  35. Published
  36. Published
  37. Published
  38. Published

    Lithium salts for advanced lithium batteries: Li–metal, Li–O2, and Li–S. / Younesi, Reza; Veith, Gabriel M. ; Johansson, Patrik ; Edström, Kristina; Vegge, Tejs.

    In: Energy & Environmental Science, No. 8, 2015, p. 1905-1922.

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

  39. Published
  40. Published

    Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2. / Karamad, Mohammadreza; Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens K.

    In: A C S Catalysis, Vol. 5, 2015, p. 4075−4081.

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

  41. 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

  42. Published
  43. Published

    On the pH dependence of electrochemical proton transfer barriers. / Rossmeisl, Jan; Chan, Karen; Skulason, Egill; Björketun, Mårten E.; Tripkovic, Vladimir.

    In: Catalysis Today, Vol. 262, 2015, p. 36-40.

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

  44. Published

    Oxygen reduction on nanocrystalline ruthenia-local structure effects. / Abbott, Daniel F.; Mukerjee, Sanjeev; Petrykin, Valery; Bastl, Zdeněk; Halck, Niels Bendtsen; Rossmeisl, Jan; Krtil, Petr.

    In: RSC Advances, Vol. 5, No. 2, 2015, p. 1235-1243.

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

  45. Published
  46. Published
  47. Published
  48. Published

    Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation. / Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Nørskov, Jens K.

    In: Journal of Physical Chemistry Letters, Vol. 6, No. 21, 2015, p. 4224−4228.

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

  49. 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

  50. 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

  51. Published
  52. Published

    The dielectric genome of van der Waals heterostructures. / Andersen, Kirsten; Latini, Simone; Thygesen, Kristian Sommer.

    In: Nano Letters, Vol. 15, No. 7, 2015, p. 4616-4621.

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

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