Karsten Wedel Jacobsen

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  1. 2012
  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. Published

    Inclusion of Dispersion Effects in Density Functional Theory : Development and Application. / Møgelhøj, Andreas; Jacobsen, Karsten Wedel (Main supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2012. 207 p.

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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. Published

    Spatially resolved quantum plasmon modes in metallic nano-films from first-principles. / Andersen, Kirsten; Jacobsen, Karsten W.; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 24, 2012, p. 245129.

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

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

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

  17. Published

    Versatile Density Functionals for Computational Surface Science. / Wellendorff, Jess; Jacobsen, Karsten Wedel (Main supervisor); Bligaard, Thomas (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2012. 191 p.

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

  18. 2011
  19. 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: Research › Ph.d. thesis – Annual report year: 2011

  20. E-pub ahead of print

    Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions. / Jónsson, E. Ö.; Thygesen, Kristian Sommer; Ulstrup, Jens; Jacobsen, Karsten Wedel.

    In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 2011.

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

  21. Published

    Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.. / Møgelhøj, Andreas; Kelkkanen, Kari André; Wikfeldt, K Thor; Schiøtz, Jakob; Mortensen, Jens Jørgen; Pettersson, Lars G M; Lundqvist, Bengt; Jacobsen, Karsten Wedel; Nilsson, Anders; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 115, No. 48, 2011, p. 14149-14160.

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

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

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

  24. Published

    Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height. / Zawadzki, Pawel; Rossmeisl, Jan; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 12, 2011, p. 121203.

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

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

  26. Published

    Finite Size Effects in Chemical Bonding: From Small Clusters to Solids. / Kleis, Jesper; Greeley, Jeffrey Philip; Romero, N. A.; Morozov, V. A.; Falsig, Hanne; Larsen, Ask Hjorth; Lu, Jianmin; Mortensen, Jens Jørgen; Dułak, M.; Thygesen, Kristian Sommer; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: Catalysis Letters, Vol. 141, No. 8, 2011, p. 1067-1071.

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

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

  28. Published

    Linear density response function in the projector augmented wave method : Applications to solids, surfaces, and interfaces. / Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 83, No. 24, 2011, p. 245122.

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

  29. Published

    Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substrates : First-Principles Calculations. / Yan, Jun; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 106, No. 14, 2011, p. 146803.

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

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

  31. Published

    Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces. / Mowbray, Duncan; Martinez, Jose Ignacio; Vallejo, Federico Calle; Rossmeisl, Jan; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 115, No. 5, 2011, p. 2244.

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

  32. 2010
  33. Published

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

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

    Publication: Research › Ph.d. thesis – Annual report year: 2010

  34. Published

    Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery. / Hummelshøj, Jens Strabo; Blomquist, Jakob; Datta, Soumendu; Vegge, Tejs; Rossmeisl, Jan; Thygesen, Kristian Sommer; Luntz, A. C.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 132, No. 7, 2010, p. 071101.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  35. Published

    Computer simulations of nanoindentation in Mg-Cu and Cu-Zr metallic glasses. / Paduraru, Anca; Andersen, Ulrik Grønbjerg; Thyssen, Anders; Bailey, Nicholas; Jacobsen, Karsten Wedel; Schiøtz, Jakob.

    In: Modelling and Simulation in Materials Science and Engineering, Vol. 18, No. 5, 2010, p. 055006.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  36. Published

    Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes. / Mowbray, Duncan; García Lastra, Juan Maria; Thygesen, Kristian Sommer; Rubio, A.; Jacobsen, Karsten Wedel.

    In: Physica Status Solidi. B: Basic Research, Vol. 247, No. 11-12, 2010, p. 2678.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  37. 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-review › Journal article – Annual report year: 2010

  38. Published

    First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties. / Vanin, Marco; Gath, Jesper; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 82, No. 19, 2010.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  39. 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-review › Journal article – Annual report year: 2010

  40. 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-review › Journal article – Annual report year: 2010

  41. Published

    Graphene on metals: A van der Waals density functional study. / Vanin, Marco; Mortensen, Jens Jørgen; Kelkkanen, Kari André; García Lastra, Juan Maria; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 81, No. 8, 2010, p. 081408.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  42. Published

    Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes. / García Lastra, Juan Maria; Mowbray, Duncan; Thygesen, Kristian Sommer; Rubio, A.; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 81, No. 24, 2010, p. 245429.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  43. 2009
  44. 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: Research › Ph.d. thesis – Annual report year: 2009

  45. 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-review › Journal article – Annual report year: 2009

  46. 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-review › Journal article – Annual report year: 2009

  47. Published

    Localized atomic basis set in the projector augmented wave method. / Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 19, 2009, p. 195112.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  48. Published

    Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping. / Mowbray, Duncan; Martinez, Jose Ignacio; García Lastra, Juan Maria; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 113, No. 28, 2009, p. 12301-12308.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  49. 2008
  50. Published

    Structure and transport properties of atomic chains and molecules. / Strange, Mikkel; Jacobsen, Karsten Wedel (Supervisor); Thygesen, Kristian Sommer (Supervisor).

    2008.

    Publication: Research › Ph.d. thesis – Annual report year: 2008

  51. Published

    Simulations of Mechanical Properties of CuZr and CuMg Metallic Glasses. / Paduraru, Anca; Schiøtz, Jakob (Supervisor); Jacobsen, Karsten Wedel (Supervisor).

    2008.

    Publication: Research › Ph.d. thesis – Annual report year: 2008

  52. 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-review › Journal article – Annual report year: 2008

  53. Published

    Benchmark density functional theory calculations for nanoscale conductance. / Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Chemical Physics, Vol. 128, No. 11, 2008, p. 114714.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  54. Published

    Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH2-Au junctions. / Kristensen, Iben Sig; Mowbray, Duncan; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Physics: Condensed Matter, Vol. 20, No. 37, 2008, p. 374101.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  55. 2007
  56. 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-review › Journal article – Annual report year: 2007

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