Karsten Wedel Jacobsen

  1. 2014
  2. Published
  3. 2013
  4. Published

    Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    Materials Research Society Symposium Proceedings. Vol. 1523 2013.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2013

  5. Published

    Computational Screening of Materials for Water Splitting Applications. / Castelli, Ivano Eligio; Jacobsen, Karsten Wedel (Main supervisor); Thygesen, Kristian Sommer (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 192 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2013

  6. Published

    Density functional theory studies of transition metal nanoparticles in catalysis. / Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua; Chun, Hee-Joon; Clayborne, Andre; Li, Lin; Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Larsen, Ask Hjorth; Kleis, Jesper; Jacobsen, Karsten Wedel; Romero, Nichols.

    In: Abstracts of Papers of the American Chemical Society, Vol. 246, 2013, p. -.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2013

  7. Published

    Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex.. / Hao, Xian; Zhu, Nan; Gschneidtner, Tina; Jonsson, Elvar Ö; Zhang, Jingdong; Moth-Poulsen, Kasper; Wang, Hongda; Thygesen, Kristian S; Jacobsen, Karsten W; Ulstrup, Jens; Chi, Qijin.

    In: Nature Communications, Vol. 4, 2013, p. 2121.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  8. Published
  9. 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, 2013, p. 222-226.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  10. Published

    Performance of genetic algorithms in search for water splitting perovskites. / Jain, A.; Castelli, Ivano Eligio; Hautier, G.; Bailey, D.H. ; Jacobsen, Karsten Wedel.

    In: Journal of Materials Science, Vol. 48, No. 19, 2013, p. 6519-6534.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  11. Published
  12. 2012
  13. Published
  14. Published
  15. 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-reviewJournal article – Annual report year: 2012

  16. Published
  17. Published
  18. 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: ResearchPh.D. thesis – Annual report year: 2012

  19. Published
  20. Published
  21. 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-reviewJournal article – Annual report year: 2012

  22. Published
  23. Published
  24. Published
  25. 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-reviewJournal article – Annual report year: 2012

  26. 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-reviewJournal article – Annual report year: 2012

  27. 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: ResearchPh.D. thesis – Annual report year: 2012

  28. 2011
  29. 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: ResearchPh.D. thesis – Annual report year: 2011

  30. E-pub ahead of print
  31. Published
  32. 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: ResearchPh.D. thesis – Annual report year: 2012

  33. 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-reviewJournal article – Annual report year: 2011

  34. Published
  35. 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-reviewJournal article – Annual report year: 2011

  36. Published
  37. 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-reviewJournal article – Annual report year: 2012

  38. Published
  39. Published
  40. 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: ResearchPh.D. thesis – Annual report year: 2012

  41. Published
  42. 2010
  43. Published

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

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

    Publication: ResearchPh.D. thesis – Annual report year: 2010

  44. Published
  45. Published
  46. Published
  47. 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-reviewJournal article – Annual report year: 2010

  48. Published
  49. 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-reviewJournal article – Annual report year: 2010

  50. 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-reviewJournal article – Annual report year: 2010

  51. Published
  52. Published
  53. 2009
  54. 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: ResearchPh.D. thesis – Annual report year: 2009

  55. 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-reviewJournal article – Annual report year: 2009

  56. 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-reviewJournal article – Annual report year: 2009

  57. Published
  58. Published
  59. 2008
  60. Published
  61. Published
  62. 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-reviewJournal article – Annual report year: 2008

  63. Published
  64. Published
  65. 2007
  66. 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-reviewJournal article – Annual report year: 2007

  67. 2006
  68. Published
  69. Published
  70. Published

    Electronic-Structure-Based Design of Ordered Alloys. / Bligaard, Thomas ; Andersson, M.P.; Jacobsen, Karsten Wedel; Skriver, Hans Lomholt; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: M R S Bulletin, Vol. 31, No. 12, 2006, p. 986-990.

    Publication: Research - peer-reviewJournal article – Annual report year: 2006

  71. Published
  72. 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-reviewJournal article – Annual report year: 2006

  73. 2005
  74. 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-reviewJournal article – Annual report year: 2005

  75. 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-reviewJournal article – Annual report year: 2005

  76. 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-reviewJournal article – Annual report year: 2005

  77. 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-reviewJournal article – Annual report year: 2005

  78. Published
  79. 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-reviewJournal article – Annual report year: 2005

  80. 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-reviewJournal article – Annual report year: 2005

  81. Published
  82. Published
  83. 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-reviewJournal article – Annual report year: 2005

  84. Published

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

    2005.

    Publication: ResearchPh.D. thesis – Annual report year: 2005

  85. 2004
  86. Published
  87. 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-reviewJournal article – Annual report year: 2004

  88. 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-reviewJournal article – Annual report year: 2004

  89. Published

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

    In: American Chemical Society. Journal, Vol. 126, 2004, p. 13140-13143.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  90. Published
  91. 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-reviewJournal article – Annual report year: 2004

  92. 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-reviewJournal article – Annual report year: 2004

  93. 2003
  94. 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-reviewJournal article – Annual report year: 2003

  95. 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-reviewJournal article – Annual report year: 2003

  96. 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-reviewJournal article – Annual report year: 2003

  97. 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-reviewJournal article – Annual report year: 2003

  98. 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-reviewJournal article – Annual report year: 2003

  99. 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-reviewJournal article – Annual report year: 2003

  100. 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-reviewJournal article – Annual report year: 2003

  101. 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-reviewJournal article – Annual report year: 2003

  102. 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-reviewJournal article – Annual report year: 2003

  103. 2002
  104. 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-reviewJournal article – Annual report year: 2002

  105. 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-reviewJournal article – Annual report year: 2002

  106. 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-reviewJournal article – Annual report year: 2002

  107. Published
  108. Published

    Computational materials science: Nanoscale plasticity. / Jacobsen, Karsten Wedel; Schiøtz, Jakob.

    In: Nature Materials, Vol. 1, No. 1, 2002, p. 15-16.

    Publication: Research - peer-reviewJournal article – Annual report year: 2002

  109. 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-reviewJournal article – Annual report year: 2002

  110. Published
  111. 2001
  112. 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-reviewJournal article – Annual report year: 2001

  113. 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-reviewJournal article – Annual report year: 2001

  114. 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-reviewJournal article – Annual report year: 2001

  115. 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-reviewJournal article – Annual report year: 2001

  116. 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-reviewJournal article – Annual report year: 2001

  117. 2000
  118. 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-reviewEditorial – Annual report year: 2000

  119. 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-reviewJournal article – Annual report year: 2000

  120. Published
  121. 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-reviewJournal article – Annual report year: 2000

  122. 1999
  123. Published

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

    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-reviewArticle in proceedings – Annual report year: 1999

  124. 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-reviewJournal article – Annual report year: 1999

  125. Published

    Density Functional Simulation of a Breaking Nanowire. / Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 82, No. 7, 1999, p. 1538-1541.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  126. Published

    Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen. / Horch, Sebastian; Lorensen, Henrik Qvist; Helveg, Stig; Lægsgaard, Erik; Stensgaard, Ivan; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Besenbacher, Flemming.

    In: Nature, Vol. 398, 1999, p. 134.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  127. Published

    Mechanisms of self-diffusion on Pt(110). / Lorensen, Henrik Qvist; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 60, No. 8, 1999, p. R5149-R5152.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  128. Published

    Oxygen adsorption on Pt(110)-(1x2): new high-coverage structures. / Helveg, Stig; Lorensen, Henrik Qvist; Horch, Sebastian; Lægsgaard, Erik; Stensgaard, Ivan; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Besenbacher, Flemming.

    In: Surface Science, Vol. 430, No. 1-3, 1999, p. L533-L539.

    Publication: Research - peer-reviewJournal article – Annual report year: 1999

  129. 1998
  130. Published

    A theoretical study of adsorption and dissociation on metal surfaces. / Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 1998.

    Publication: ResearchPh.D. thesis – Annual report year: 1998

  131. Published

    Effects of anisotropic diffusion and finite island sizes in homoepitaxial growth Pt on Pt(100)-hex. / Mortensen, Jens Jørgen; Linderoth, T.R.; Jacobsen, Karsten Wedel; Lægsgaard, E.; Stensgaard, I.; Besenbacher, F.

    In: Surface Science, Vol. 400, No. 1-3, 1998, p. 290-313.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  132. Published

    Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms. / Sørensen, Mads Reinholdt; Brandbyge, Mads; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 57, No. 6, 1998, p. 3283-3294.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  133. Published

    Simulations of mechanics and structure of nanomaterials - from nanoscale to coarser scales. / Schiøtz, Jakob; Vegge, Tejs; Di Tolla, Francesco; Jacobsen, Karsten Wedel.

    Modelling of Structure and Mechanics of Materials from Microscale to Product. 1998.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 1998

  134. Published

    Softening of nanocrystalline metals at very small grain sizes. / Schiøtz, Jakob; Di Tolla, Francesco; Jacobsen, Karsten Wedel.

    In: Nature, Vol. 391, 1998, p. 561.

    Publication: Research - peer-reviewJournal article – Annual report year: 1998

  135. 1997
  136. Published

    Atomic structure and energetics of screw dislocations in copper. / Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, T.; Pedersen, O.B.

    In: Mat. Sci. & Eng. A, Vol. A234, 1997, p. 544.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  137. Published

    Atomistic Determination of Cross-Slip Pathway and Energetics. / Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, Torben; Pedersen, Ole Bøcker; Srinivasan, S.G.; Jonsson, Hannes.

    In: Physical Review Letters, Vol. 79, No. 19, 1997, p. 3676-2679.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  138. Published

    Comment on “Cs-Induced Relaxation of the Cu(110) Surface”. / Madsen, A. C. Egsgaard; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 78, No. 1, 1997, p. 158.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  139. Published

    Conductance eigenchannels in nanocontacts. / Brandbyge, Mads; Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 56, No. 23, 1997, p. 14956-14959.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  140. Published

    Heteroepitaxial subsurface growth mode resulting in interlayer mixing. / Murray, P.W.; Thorshaug, S.; Stensgaard, I.; Besenbacher, Flemming; Lægsgaard, E.; Ruban, Andrei; Jacobsen, Karsten Wedel; Kopidakis, Georgios; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 3, 1997, p. 1380-1383.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  141. Published

    Nudged elastic band method for finding minimum energy paths of transition. / Jonsson, Hannes; Mills, G.; Jacobsen, Karsten Wedel.

    Nudged elastic band method for finding minimum energy paths of transition. Enrico Fermi Summer School proceeding, 1997.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 1997

  142. Published
  143. Published

    Rate Theory for Correlated Processes: Double Jumps in Adatom Diffusion. / Jacobsen, J.; Jacobsen, Karsten Wedel; Sethna, J.

    In: Physical Review Letters, Vol. 79, No. 15, 1997, p. 2843-2846.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  144. Published

    Scattering and conductance quantization in three-dimensional metal nanocontacts. / Brandbyge, Mads; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 55, No. 4, 1997, p. 2637-2650.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  145. Published
  146. 1996
  147. Published

    Anisotropic corner diffusion as origin for dendritic growth on hexagonal substrates. / Brune, H.; Röder, H.; Bromann, K.; Kern, K.; Jacobsen, Joachim; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 349, No. 1, 1996, p. L115-L122.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  148. Published

    Apparent Barrier Height in Scanning Tunneling Microscopy Revisited. / Olesen, L.; Brandbyge, Mads; Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Lægsgaard, E.; Stensgaard, I.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 76, No. 9, 1996, p. 1485-1488.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  149. Published

    A semi-empirical effective medium theory for metals and alloys. / Jacobsen, Karsten wedel; Stoltze, Per; Nørskov, Jens kehlet.

    In: Surface Science, Vol. 366, No. 2, 1996, p. 394-402.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  150. Published
  151. Published

    Homoepitaxial Growth of Pt on Pt(100)-hex: Effects of Strongly Anisotropic Diffusion and Finite Island Sizes. / Linderoth, T.R.; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel; Lægsgaard, E.; Stensgaard, I.; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 77, No. 1, 1996, p. 87-90.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  152. Published

    Island shapes in homoepitaxial growth of Pt(111). / Jacobsen, Joachim; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 359, No. 1-3, 1996, p. 37-44.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  153. Published

    Mechanical deformation of nanocrystalline materials. / Schiøtz, Jakob; Rasmussen, Torben; Nielsen, Ole Holm; Jacobsen, Karsten wedel.

    In: Phil. Mag. Lett., Vol. 74, 1996, p. 339.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  154. Published

    Simulations of atomic-scale sliding friction. / Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Stoltze, Per.

    In: Physical Review B Condensed Matter, Vol. 53, No. 4, 1996, p. 2101-2113.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  155. Published

    Thermal Diffusion Processes in Metal-Tip-Surface Interactions: Contact Formation and Adatom Mobility. / Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Jonsson, Hannes.

    In: Physical Review Letters, Vol. 77, No. 25, 1996, p. 5067-5070.

    Publication: Research - peer-reviewJournal article – Annual report year: 1996

  156. 1995
  157. Published

    Atomic-Scale Determination of Misfit Dislocation Loops at Metal-Metal Interfaces. / Jacobsen, Joachim; Nielsen, L. Pleth; Besenbacher, Flemming; Stensgaard, Ivan; Lægsgaard, Erik; Rasmussen, Torben; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 75, No. 3, 1995, p. 489-492.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  158. Published

    Effect of strain on surface diffusion and nucleation. / Brune, Harald; Bromann, Karsten; Röder, Holger; Kern, Klaus; Jacobsen, Joachim; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 52, No. 20, 1995, p. 14380-14383.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  159. Published
  160. Published

    Island Shape-Induced Transition from 2D to 3D Growth for Pt/Pt(111). / Jacobsen, Joachim; Jacobsen, Karsten Wedel; Stoltze, Per; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 74, No. 12, 1995, p. 2295-2298.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  161. Published

    Nature of Dislocations in Silicon. / Hansen, Lars Bruno; Stokbro, Kurt; Lundqvist, Bengt; Jacobsen, Karsten Wedel; Deaven, D. M.

    In: Physical Review Letters, Vol. 75, No. 24, 1995, p. 4444-4447.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  162. Published

    Quantized conductance in an atom-sized point-contact - Reply. / Olesen, L.; Laegsgaard, E.; Stensgaard, I.; Besenbacher, Flemming; Schiøtz, Jakob; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 74, No. 11, 1995, p. 2147-2147.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  163. Published
  164. Published

    Surface stress, surface elasticity, and the size effect in surface segregation. / Schmid, M.; Hofer, W.; Varga, P.; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 51, No. 16, 1995, p. 10937-10946.

    Publication: Research - peer-reviewJournal article – Annual report year: 1995

  165. 1994
  166. Published

    Effective-medium tight-binding model for silicon. / Stokbro, Kurt; Chetty, N.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 50, No. 15, 1994, p. 10727-10741.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  167. Published

    Multidimensional Potential Energy Surface for H2 Dissociation over Cu(111). / Hammer, Bjørk; Scheffler, Matthias; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 73, No. 10, 1994, p. 1400-1403.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  168. Published

    Quantized conductance in an atom-sized point contact. / Olesen, L.; Laegsgaard, E.; Stensgaard, I.; Besenbacher, Flemming; Schiøtz, Jakob; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 72, No. 14, 1994, p. 2251-2254.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  169. Published

    Self-consistent electronic structure and segregation profiles of the Cu-Ni (001) random-alloy surface. / Ruban, Andrei; Abrikosov, I. A.; Kats, D. Ya.; Gorelikov, D.; Jacobsen, Karsten Wedel; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 49, No. 16, 1994, p. 11383-11396.

    Publication: Research - peer-reviewJournal article – Annual report year: 1994

  170. 1993
  171. Published

    Initial growth of Au on Ni(110): Surface alloying of immiscible metals. / Nielsen, L. Pleth; Besenbacher, Flemming; Stensgaard, I.; Laegsgaard, E.; Engdahl, C.; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 71, No. 5, 1993, p. 754-757.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  172. Published

    Role of nonlocal exchange correlation in activated adsorption. / Hammer, Bjørk; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 70, No. 25, 1993, p. 3971-3974.

    Publication: Research - peer-reviewJournal article – Annual report year: 1993

  173. 1992
  174. Published

    Ab initio potential for solids. / Chetty, N.; Stokbro, Kurt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 46, No. 7, 1992, p. 3798-3809.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  175. Published

    Dissociation path for H2 on Al(110). / Hammer, Bjørk; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 69, No. 13, 1992, p. 1971-1974.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  176. Published

    Theory of alkali-metal-induced reconstructions of fcc(100) surfaces. / Christensen, Ole Bøssing; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 45, No. 12, 1992, p. 6893-6898.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

  177. 1991
  178. Published

    Cu cluster shell structure at elevated temperatures. / Christensen, Ole Bøssing; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Manninen, M.

    In: Physical Review Letters, Vol. 66, No. 17, 1991, p. 2219-2222.

    Publication: Research - peer-reviewJournal article – Annual report year: 1991

  179. Published

    Self-diffusion on copper surfaces. / Hansen, L.; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 44, No. 12, 1991, p. 6523-6526.

    Publication: Research - peer-reviewJournal article – Annual report year: 1991

  180. 1990
  181. Published

    Effective-medium calculations for hydrogen in Ni, Pd, and Pt. / Christensen, Ole Bøssing; Stoltze, Per; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 41, No. 18, 1990, p. 12413-12423.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  182. Published

    Oxygen chemisorption on Cu(110): A model for the c(6×2) structure. / Feidenhans'l, Robert Krarup; Grey, Francois; Nielsen, Mourits; Besenbacher, Flemming; Jensen, F.; Laegsgaard, E.; Stensgaard, I.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Johnson, R. L.

    In: Physical Review Letters, Vol. 65, No. 16, 1990, p. 2027-2030.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  183. Published

    Theory of the oxygen-induced restructuring of Cu(110) and Cu(100) surfaces. / Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 65, No. 14, 1990, p. 1788-1791.

    Publication: Research - peer-reviewJournal article – Annual report year: 1990

  184. 1989
  185. Published

    H-H interactions in Pd. / Christensen, O. B.; Ditlevsen, Peter; Jacobsen, Karsten Wedel; Stoltze, Per; Nielsen, Ole Holm; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 40, No. 3, 1989, p. 1993-1996.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

  186. Published

    Inelastic scattering in resonant tunneling. / Wingreen, Ned S.; Jacobsen, Karsten Wedel; Wilkins, John W.

    In: Physical Review B Condensed Matter, Vol. 40, No. 17, 1989, p. 11834-11850.

    Publication: Research - peer-reviewJournal article – Annual report year: 1989

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