Theoretical atomic scale design

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  1. 2013
  2. 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-review › Journal article – Annual report year: 2013

  3. Published

    Avoiding pitfalls in the modeling of electrochemical interfaces. / Björketun, Mårten; Zeng, Zhenhua; Ahmed, Rizwan; Tripkovic, Vladimir; Thygesen, Kristian S.; Rossmeisl, Jan.

    In: Chemical Physics Letters, Vol. 555, 2013, p. 145-148.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  4. Published

    Catalytic Conversion of Carbohydrates. / Osmundsen, Christian Mårup; Dahl, Søren (Supervisor); Taarning, Esben (Supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 66 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2013

  5. 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: Research › Sound/Visual production (digital) – Annual report year: 2013

  6. Published

    DFT based study of transition metal nano-clusters for electrochemical NH3 production. / Howalt, Jakob Geelmuyden; Bligaard, Thomas ; Rossmeisl, Jan; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 7785-7795.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  7. Published

    DFT+U study of polaronic conduction in Li2O2 and Li2CO3 : Implications for Li-air batteries. / García Lastra, Juan Maria; Myrdal, J.S.G.; Christensen, Rune; Thygesen, K.S.; Vegge, T.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 11, 2013, p. 5568-5577.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  8. Published

    DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-air Batteries. / García Lastra, Juan Maria; Mýrdal, Jón Steinar Garðarsson; Christensen, Rune; Thygesen, Kristian Sommer; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, 2013, p. 5568-5577.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  9. 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-review › Journal article – Annual report year: 2013

  10. 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-review › Journal article – Annual report year: 2013

  11. 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-review › Journal article – Annual report year: 2013

  12. 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-review › Journal article – Annual report year: 2013

  13. 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-review › Journal article – Annual report year: 2013

  14. Published

    Random phase approximation applied to solids, molecules, and graphene-metal interfaces : From van der Waals to covalent bonding. / Olsen, Thomas; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 87, No. 7, 2013, p. 075111.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  15. 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-review › Journal article – Annual report year: 2013

  16. 2012
  17. Published

    Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method. / Chen, Jingzhe; Thygesen, Kristian S.; Jacobsen, Karsten W.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 15, 2012, p. 155140.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  18. 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-review › Journal article – Annual report year: 2011

  19. 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-review › Journal article – Annual report year: 2012

  20. 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-review › Journal article – Annual report year: 2012

  21. 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-review › Journal article – Annual report year: 2012

  22. Published

    Computational Materials Repository. / Landis, David.

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

    Publication: Research › Ph.d. thesis – Annual report year: 2012

  23. Published

    Computational screening of perovskite metal oxides for optimal solar light capture. / Castelli, Ivano Eligio; Olsen, Thomas; Datta, Soumendu; Dahl, Søren; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Energy & Environmental Science, 2012.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  24. 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-review › Journal article – Annual report year: 2012

  25. Published

    Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study. / Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 24, 2012, p. 241404.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  26. Published

    Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. / Wellendorff, Jess; Lundgård, Keld Troen; Møgelhøj, Andreas; Petzold, Vivien Gabriele; Landis, David; Nørskov, Jens K.; Bligaard, Thomas; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 23, 2012, p. 235149.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  27. Published

    Design of an Active Site towards Optimal Electrocatalysis : Overlayers, Surface Alloys and Near‐Surface Alloys of Cu/Pt(111). / Bandarenka, Aliaksandr S.; Varela Gasque, Ana Sofia; Karamad, Mohammedreza; Vallejo, Federico Calle; Bech, Lone; Pérez Alonso, Francisco; Rossmeisl, Jan; Stephens, Ifan E. L.; Chorkendorff, Ib.

    In: Angewandte Chemie, Vol. 124, No. 47, 2012, p. 12015-12018.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  28. 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-review › Journal article – Annual report year: 2012

  29. Published

    Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation. / Olsen, Thomas; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 8, 2012, p. 081103.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  30. 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-review › Journal article – Annual report year: 2012

  31. 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-review › Journal article – Annual report year: 2012

  32. 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-review › Journal article – Annual report year: 2012

  33. Published

    Image-charge-induced localization of molecular orbitals at metal-molecule interfaces : Self-consistent GW calculations. / Strange, M.; Thygesen, K. S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 19, 2012, p. 195121.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  34. 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-review › Journal article – Annual report year: 2012

  35. 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-review › Journal article – Annual report year: 2012

  36. 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-review › Journal article – Annual report year: 2012

  37. 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-review › Journal article – Annual report year: 2012

  38. 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-review › Journal article – Annual report year: 2012

  39. 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-review › Journal article – Annual report year: 2012

  40. 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-review › Journal article – Annual report year: 2012

  41. 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-review › Journal article – Annual report year: 2012

  42. Published

    New cubic perovskites for one- and two-photon water splitting using the computational materials repository. / Castelli, Ivano Eligio; Landis, David; Thygesen, Kristian Sommer; Dahl, Søren; Chorkendorff, Ib; Jaramillo, Thomas F.; Jacobsen, Karsten Wedel.

    In: Energy & Environmental Science, Vol. 5, No. 10, 2012, p. 9034-9043.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  43. 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-review › Journal article – Annual report year: 2012

  44. Published

    Optical properties of bulk semiconductors and graphene/boron nitride: the Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies. / Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 4, 2012, p. 045208.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  45. 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-review › Journal article – Annual report year: 2012

  46. Published

    Phonon-limited mobility in n-type single-layer MoS2 from first principles. / Kaasbjerg, Kristen; Thygesen, Kristian S.; Jacobsen, Karsten W.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 11, 2012, p. 115317.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  47. Published

    Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters. / Hou, Yidong; Abrams, Billie L.; Vesborg, Peter Christian Kjærgaard; Björketun, Mårten; Herbst, Konrad; Bech, Lone; Seger, Brian; Pedersen, Thomas; Hansen, Ole; Rossmeisl, Jan; Dahl, Søren; Nørskov, Jens Kehlet; Chorkendorff, Ib.

    In: Journal of Photonics for Energy, Vol. 2, 2012.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  48. 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-review › Journal article – Annual report year: 2012

  49. Published

    Pt5Gd as a Highly Active and Stable Catalyst for Oxygen Electroreduction. / Escribano, Maria Escudero; Verdaguer-Casadevall, Arnau; Verdaguer Casadevall, Arnau; Malacrida, Paolo; Vej-Hansen, Ulrik Grønbjerg; Knudsen, Brian P.; Jepsen, Anders K.; Rossmeisl, Jan; Stephens, Ifan E. L.; Chorkendorff, Ib.

    In: American Chemical Society. Journal, Vol. 134, No. 40, 2012, p. 16476-16479.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  50. Published

    Scanning Tunneling Microscopy Evidence for the Dissociation of Carbon Monoxide on Ruthenium Steps. / Tison, Yann; Nielsen, Kenneth; Mowbray, Duncan J.; Bech, Lone; Holse, Christian; Vallejo, Federico Calle; Andersen, Kirsten; Mortensen, Jens J.; Jacobsen, Karsten W.; Nielsen, Jane H.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, No. 27, 2012, p. 14350-14359.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  51. 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-review › Journal article – Annual report year: 2012

  52. 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-review › Journal article – Annual report year: 2012

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