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

  57. 2006
  58. Published

    Atomistic simulation study of the shear-band deformation mechanism in Mg-Cu metallic glasses. / Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 73, No. 6, 2006, p. 064108.

    Publication: Research - peer-review › Journal article – Annual report year: 2006

  59. Published

    Computational materials design from first principles. / Pedersen, Thomas Bligaard; Andersson, Martin; Jacobsen, Karsten Wedel; Skriver, Hans Lomholt; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: MRS Bulletin, No. december issue, 2006.

    Publication: Research - peer-review › Journal article – Annual report year: 2006

  60. Published

    Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations. / Strange, Mikkel; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 73, No. 12, 2006, p. 125424.

    Publication: Research - peer-review › Journal article – Annual report year: 2006

  61. Published

    Fermi level alignment in molecular nanojunctions and its relation to charge transfer. / Stadler, Robert; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 16, 2006, p. 164105.

    Publication: Research - peer-review › Journal article – Annual report year: 2006

  62. 2005
  63. Published

    An ab initio study of electron transport through nitrobenzene: The influence of leads and contacts. / Stadler, Robert; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Nanotechnology, Vol. 16, 2005, p. S155-S160.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  64. Published

    Bayesian error estimation in density-functional theory. / Mortensen, Jens Jørgen; Kaasbjerg, Kristen; Frederiksen, Søren Lund; Nørskov, Jens Kehlet; Sethna, J.P.; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 95, No. 21, 2005, p. 216401.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  65. Published

    Conduction Mechanism in a Molecular Hydrogen Contact. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 94, No. 3, 2005, p. 036807.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  66. Published

    Forces and conductances in a single-molecule bipyridine junction. / Stadler, Robert; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 72, No. 24, 2005, p. 241401.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  67. Published

    Interference and k-point sampling in the supercell approach to phase-coherent transport - art. no. 0333401. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 72, No. 3, 2005, p. 033401.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  68. Published

    Molecular transport calculations with Wannier Functions. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Chemical Physics, Vol. 319, No. 1-3, 2005, p. 111-125.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  69. Published

    Partly occupied Wannier functions. / Thygesen, Kristian Sommer; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 94, No. 2, 2005, p. 026405.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  70. Published

    Partly occupied Wannier functions: Construction and applications. / Thygesen, Kristian Sommer; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 72, No. 12, 2005, p. 125119.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  71. Published

    Real-space grid implementation of the projector augmented wave method. / Mortensen, Jens Jørgen; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 71, No. 3, 2005, p. 035109.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  72. Published

    Stretching dependence of the vibration modes of a single-molecule Pt-H-2-Pt bridge. / Djukic, D.; Thygesen, Kristian Sommer; Untiedt, C.; Smit, R.H.M.; Jacobsen, Karsten Wedel; Ruitenbeek, J.M. van.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 71, No. 16, 2005, p. 161402.

    Publication: Research - peer-review › Journal article – Annual report year: 2005

  73. Published

    Structure and transport in nano-scale contacts. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel (Supervisor).

    2005.

    Publication: Research › Ph.d. thesis – Annual report year: 2005

  74. 2004
  75. Published

    Atomistic simulations of Mg-Cu metallic glasses: Mechanical properties. / Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: Materials Science and Engineering A: Structural Materials: Properties, Microstructures and Processing, Vol. 387-389, 15.12.2004, p. 996-1000.

    Publication: Research - peer-review › Conference article – Annual report year: 2004

  76. Published

    Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts,. / Lauritsen, J.V.; Bollinger, Mikkel; Læsgaard, E.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Clausen, B.S.; Topsøe, H.; Besenbacher, F.

    In: Journal of Catalysis, Vol. 221, 2004, p. 510-522.

    Publication: Research - peer-review › Journal article – Annual report year: 2004

  77. Published

    Bayesian ensemble approach to error estimation of interatomic potentials. / Frederiksen, Søren Lund; Jacobsen, Karsten Wedel; Brown, K.S.; Sethna, J.P.

    In: Physical Review Letters, Vol. 93, No. 16, 2004, p. 165501.

    Publication: Research - peer-review › Journal article – Annual report year: 2004

  78. Published

    Elastic effects behind cooperative bonding inβ-sheets. / Rossmeisl, Jan; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: J. Am. Chem. Soc., Vol. 126, 2004, p. 13140-13143.

    Publication: Research - peer-review › Journal article – Annual report year: 2004

  79. Published

    Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region. / Shimokawa, T.; Mortensen, Jens Jørgen; Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 69, No. 21, 2004, p. 214104.

    Publication: Research - peer-review › Journal article – Annual report year: 2004

  80. Published

    Simulation of Cu-Mg metallic glass: Thermodynamics and structure. / Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 69, No. 14, 2004, p. 144205.

    Publication: Research - peer-review › Journal article – Annual report year: 2004

  81. Published

    Simulations of intergranular fracture in nanocrystalline molybdenum. / Frederiksen, Søren Lund; Jacobsen, Karsten Wedel; Schiøtz, Jakob.

    In: Acta Materialia, Vol. 52, No. 17, 2004, p. 5019-5029.

    Publication: Research - peer-review › Journal article – Annual report year: 2004

  82. 2003
  83. Published

    A maximum in the strength of nanocrystalline copper. / Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: Science, Vol. 301, No. 5638, 2003, p. 1357-1359.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  84. Published

    A simple and realistic model system for studying hydrogen bonds in beta-sheets. / Rossmeisl, Jan; Hinnemann, Berit; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Olsen, Ole H.; Pedersen, Jan T.

    In: Journal of Chemical Physics, Vol. 118, No. 21, 2003, p. 9783-9794.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  85. Published

    Atomic and electronic structure of MoS2 nanoparticles. / Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 67, No. 8, 2003, p. 085410.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  86. Published

    beta-sheet preferences from first principles. / Rossmeisl, Jan; Bækgaard, Iben Sig Buur; Gregersen, Misha Marie; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: American Chemical Society. Journal, Vol. 125, No. 52, 2003, p. 16383-16386.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  87. Published

    Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters. / Lauritsen, J.V.; Nyberg, M.; Vang, R.T.; Bollinger, Mikkel; Clausen, B.S.; Topsøe, H.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Besenbacher, Flemming.

    In: Nanotechnology, Vol. 14, 2003, p. 385-389.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  88. Published

    Conductance calculations with a wavelet basis set. / Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 67, No. 11, 2003, p. 115404.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  89. Published

    Density functional theory studies of screw dislocation core structures in bcc metals. / Frederiksen, Søren Lund; Jacobsen, Karsten Wedel.

    In: Philosophical magazine, Vol. 83, No. 3, 2003, p. 365-375.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  90. Published

    Four-atom period in the conductance of monatomic al wires. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 91, No. 14, 2003, p. 146801.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  91. Published

    Pareto-optimal alloys. / Bligaard, Thomas; Johannesson, Gisli Holmar; Ruban, Andrei; Skriver, Hans Lomholt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Applied Physics Letters, Vol. 83, No. 22, 2003, p. 4527-4529.

    Publication: Research - peer-review › Journal article – Annual report year: 2003

  92. 2002
  93. Published

    Adsorption-induced restructuring of gold nanochains. / Bahn, Sune Rastad; Lopez, Nuria; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 66, No. 8, 2002, p. 081405.

    Publication: Research - peer-review › Journal article – Annual report year: 2002

  94. Published

    An object-oriented scripting interface to a legacy electronic structure code. / Bahn, Sune Rastad; Jacobsen, Karsten Wedel.

    In: Computing in Science & Engineering, Vol. 4, No. 3, 2002, p. 56-66.

    Publication: Research - peer-review › Journal article – Annual report year: 2002

  95. Published

    Atomic-scale structure of dislocations revealed by scanning tunneling microscopy and molecular dynamics. / Christiansen, Jesper; Morgenstern, K.; Schiøtz, Jakob; Jacobsen, Karsten Wedel; Braun, K.F.; Rieder, K.H.; Laegsgaard, E.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 88, No. 20, 2002, p. 206106.

    Publication: Research - peer-review › Journal article – Annual report year: 2002

  96. Published

    Combined electronic structure and evolutionary search approach to materials design. / Johannesson, Gisli Holmar; Bligaard, Thomas; Ruban, Andrei; Skriver, Hans Lomholt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 88, No. 25, 2002, p. 255506.

    Publication: Research - peer-review › Journal article – Annual report year: 2002

  97. Published

    Computational materials science: Plasticity at the nano-scale. / Jacobsen, Karsten Wedel; Schiøtz, Jakob.

    In: Nature Materials, Vol. 1, 2002, p. 15.

    Publication: Research - peer-review › Journal article – Annual report year: 2002

  98. Published

    Object oriented scripting interface to a legacy electronic structure code. / Bahn, Sune Rastad; Jacobsen, Karsten Wedel.

    In: Computing in Science and Engineering (CiSE), Vol. 4, 2002, p. 56.

    Publication: Research - peer-review › Journal article – Annual report year: 2002

  99. Published

    The quasicontinuum method revisited, : in “Challenges in Molecular Simulations” , ed. D. Mac Kernan. / Mortensen, Jens Jørgen; Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: SIMU Newsletter, Vol. 4, 2002, p. 119.

    Publication: Communication › Journal article – Annual report year: 2002

  100. 2001
  101. Published

    Adsorption-induced step formation. / Thostrup, P.; Christoffersen, Ebbe; Lorensen, Henrik Qvist; Jacobsen, Karsten Wedel; Besenbacher, Flemming; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 87, No. 12, 2001, p. 126102.

    Publication: Research - peer-review › Journal article – Annual report year: 2001

  102. Published

    Calculation of quantum tunneling for a spatially extended defect: The dislocation kink in copper has a low effective mass. / Vegge, Tejs; Sethna, J.P.; Cheong, S.-A.; Jacobsen, Karsten Wedel; Myers, C.R.; Ralph, D.C.

    In: Physical Review Letters, Vol. 86, No. 8, 2001, p. 1546-1549.

    Publication: Research - peer-review › Journal article – Annual report year: 2001

  103. Published

    Chain formation of metal atoms. / Bahn, Sune Rastad; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 87, No. 26, 2001, p. 266101.

    Publication: Research - peer-review › Journal article – Annual report year: 2001

  104. Published

    Mechanical properties and formation mechanisms of a wire of single gold atoms. / Rubio-Bollinger, G.; Bahn, Sune Rastad; Agrait, N.; Jacobsen, Karsten Wedel; Vieira, S.

    In: Physical Review Letters, Vol. 87, No. 2, 2001, p. 026101.

    Publication: Research - peer-review › Journal article – Annual report year: 2001

  105. Published

    One-dimensional metallic edge states in MoS2. / Bollinger, Mikkel; Lauritsen, J.V.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Helveg, S.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 87, No. 19, 2001, p. 196803.

    Publication: Research - peer-review › Journal article – Annual report year: 2001

  106. 2000
  107. Published

    Comment on "density functional simulation of a breaking nanowire" Nakamura et al. reply. / Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 84, No. 11, 2000, p. 2549-2549.

    Publication: Research - peer-review › Editorial – Annual report year: 2000

  108. Published

    Determination of the of rate cross slip of screw dislocations. / Vegge, Tejs; Rasmussen, Torben; Leffers, Torben; Pedersen, Ole Bøcker; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 85, No. 18, 2000, p. 3866-3869.

    Publication: Research - peer-review › Journal article – Annual report year: 2000

  109. Published

    Simulation of structure and annihilation of screw dislocation dipoles. / Rasmussen, Torben; Vegge, Tejs; Leffers, Torben; Pedersen, O. B.; Jacobsen, Karsten Wedel.

    In: Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties, Vol. 80, No. 5, 2000, p. 1273-1290.

    Publication: Research - peer-review › Journal article – Annual report year: 2000

  110. Published

    Surface chemistry in three dimensions : CO dissociation between two surfaces. / Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Chemical Physics Letters, Vol. 322, No. 5, 2000, p. 307.

    Publication: Research - peer-review › Journal article – Annual report year: 2000

  111. Published

    The cross-slip process viewed at the atomic scale. / Leffers, T.; Pedersen, O. B.; Vegge, Tejs; Rasmussen, Torben; Jacobsen, Karsten Wedel.

    In: Plastic and Viscoplastic Response of Materials and Metal Forming. Neat Press, 2000.

    Publication: Research - peer-review › Article in proceedings – Annual report year: 2000

  112. 1999
  113. Published

    Atomic-scale modeling of the deformation of nanocrystalline metals. / Schiøtz, Jakob; Vegge, Tejs; Jacobsen, Karsten Wedel.

    In: Multiscale Modelling of Materials. ed. / V.V. Bulatov; T.D. de la Rubia; R. Phillips; E. Kaxiras; N. Ghoniem. Warrendale, PA, USA : Materials Research Society, 1999. p. 299-308 (Materials Research Society symposium proceedings, 538).

    Publication: Research - peer-review › Article in proceedings – Annual report year: 1999

  114. Published

    Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. / Schiøtz, Jakob; Vegge, Tejs; Di Tolla, Francesco; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 60, No. 17, 1999, p. 11971-11983.

    Publication: Research - peer-review › Journal article – Annual report year: 1999

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