Henrik Grönbeck - Physics - Competence Centre for Catalysis


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Papers
  1. M. Reichling and H. Grönbeck
    “Heat Waves in Isotropic Layered Systems and their Application for Thermal Conductivity Measurements”,
    J. Appl. Phys. 75, 1914 (1994) (DOI).

  2. Z.Wu, M.Reichling, H.Grönbeck, D.Schäfer and E.Matthias
    “Thermal conductivity Measurement of Micron Thin Films by Photothermal Reflectance Technique”
    Le Vide, Les Couche Minces - Supplement au no 259, Societe Francaise du Vide, Paris 1991, p. 41.

  3. E. Matthias, H. Grönbeck, M. Reichling, Z. Wu, E. Hunger, J. Jauregui, H. Pietsch, S. Petzoldt and
    E. Welsch
    “Photoacoustic  and Photothermal Investigations of Thin Films”
    Photoacoustic and  Photothermal Phenomena III (D.Bicanic et al. eds.), Springer Series A in Optical Sciences, Springer-Verlag, Berlin-Heidelberg, 1992, p. 436 (pdf).

  4. Z. Wu, M. Reichling, H. Grönbeck, Z. Fan, D. Schäfer and E. Matthias
    “Photothermal Measurements of thermal conductivity of Optical Coatings”
    Laser-Induced Damage in Opical Materials, (H. E. Bennet, L. L. Chase, A. H. Guenter, E. E. Newnam, E. J. Soileau eds.), SPIE 1624, 331 (1992) (pdf).

  5. Z. Wu, H. Grönbeck, X. Su and Z. Fan
    “Thermal Transport Studies of Diamond Thin Films”
    Laser-Induced Damage in Opical Materials, (H. E. Bennet, L. L. Chase, A. H. Guenter, E. E. Newnam, E. J. Soileau eds.), SPIE 1624, 386 (1992).

  6. H. Grönbeck and A. Rosen,
    “Chemisorption of Molecular Oxygen on Small Copper Clusters and the Cu(100) Surface”
    Comp. Mat. Sci. 2, 607 (1994).

  7. H. Grönbeck and A. Rosen
    “A jellium approach to the chemisorption of molecular oxygen on copper clusters”
    Chem. Phys. Lett. 227, 149 (1994) (DOI).

  8. H. Grönbeck, M. Andersson and A. Rosen
    “Electronic structure calculations of pure and oxidized copper clusters using jellium and MO-LCAO models”,
    Mater. Res. Soc. Symp. Proc. 351, 15 (1994).

  9. M. Andersson, H. Grönbeck, L. Holmgren and A. Rosen
    “Reactivity of Small Transition Metal Clusters with CO”
    SPIE 2548, 157 (1995).

  10. H. Grönbeck and M. Reichling
    “Harmonic Heat Flow in Anisotropic Layered Systems”
    J. Appl. Phys. 78, 6408 (1995) (DOI).

  11. H. Grönbeck, M. Andersson and A. Rosen
    “Chemisorption of molecular oxygen on copper clusters studied by jellium and MO-LCAO models”
    Nano Struct. Mat. 5, 193 (1995) (DOI) .

  12. H. Grönbeck and A. Rosen
    “Electronic structure of assembled clusters within the stabilized jellium model”
    Surf. Rev. and Lett. 3, 1001 (1996).

  13. H. Grönbeck and A. Rosen
    “CO and O2 on copper clusters”
    Surf. Rev. and Lett. 3, 687 (1996).

  14. H. Grönbeck and A. Rosen
    “Analysis of the Odd-Even Alternation in Simple Metal Clusters”
    Z. Phys. D. 36, 153 (1996) (DOI).

  15. H. Grönbeck and A. Rosen
    “Investigation of niobium clusters: bare and CO-adsorption”
    Phys. Rev. B. 54, 1549 (1996) (DOI).

  16. L. Holmgren, H. Grönbeck, M. Andersson and Rosen
    “CO on Copper Clusters: Orbital Symmetry Rules”
    Phys. Rev. B. 53, 16644 (1996) (DOI).

  17. H. Grönbeck, A. Rosen and W. Andreoni
    “Theoretical Study of Chemisorption on Niobium Clusters: Carbon Monoxide and Oxygen”
    Z. Phys. D, 40, 206 (1997).

  18. H. Grönbeck and W. Andreoni
    “A theoretical study of (CO)n chemisorption on Pt and Pt3: electronic and vibrational properties”
    Chem. Phys. Lett. 269, 385 (1997) (DOI).

  19. H. Grönbeck and A. Rosen
    “Geometric and electronic properties of small vanadium clusters: A density functional study”
    J. Chem. Phys. 107 10621, (1997) (DOI).

  20. H. Grönbeck, D. Tomanek, S.G. Kim and A. Rosen,
    ”Does Hydrogen Pre-melt Palladium Clusters?”
    Chem. Phys. Lett. 264, 39 (1997) (DOI).

  21. H. Grönbeck, D. Tomanek, S.G. Kim and A. Rosen
    “Hydrogen Induced Melting of Palladium Clusters”
    Z. Phys. D, 40, 469 (1997) (DOI).

  22. J. Westergren, H. Grönbeck, S.G. Kim and D. Tomanek,
    ”Noble Gas Temperature Control of Metal Clusters: A Molecular Dynamics Study”
    J. Chem. Phys. 107, 3071 (1997) (DOI).

  23. J. Westergren, H. Grönbeck, A. Rosen and S. Nordholm
    ”Statistical theory of cluster cooling in rare gas. I. Energy transfer analysis for palladium clusters in helium”
    J. Chem. Phys. 109, 9848 (1998) (DOI).

  24. H. Grönbeck, A. Rosen and W. Andreoni
    " Structural, electronic, and vibrational properties of neutral and charged Nbn (n = 8,9,10) clusters''
    Phys. Rev. A, 58 4630, (1998) (DOI).

  25. J. Westergren, H. Grönbeck, A. Rosen and S. Nordholm,
    ”Molecular Dynamics Simulation of Metal Cluster: Cooling and Heating in Noble Gas Atmosphere"
    Nano. Struct. Mat. 12, 281 (1999) (DOI).

  26. H. Grönbeck, A. Curioni and W. Andreoni
    “Thiols and disulfides on the Au(111) surface: the head-group-Gold interaction”
    J. Am. Chem. Soc. 122, 3839 (2000) (DOI).

  27. W. Andreoni, A. Curioni and H. Grönbeck
    “Density-functional theory approach to thiols and disulfides on gold: Au(111) surface and clusters”
    Int. J. Quant. Chem. 80, 598 (2000) (DOI).

  28. H. Grönbeck and W. Andreoni
    “Gold and Platinum Microlusters and their Anions: Comparison of Structural and Electronic Properties”
    Chem. Phys. 262, 1 (2000) (DOI).

  29. S. Varga, K. Bolton, H. Grönbeck, A. Snis, A. Rosen and B. Fricke
    “Assessing the validity of theoretical results”
    Euro. Phys. J. D, 16, 29 (2001) (DOI).

  30. D. Fischer, W. Andreoni, A. Curioni, H. Grönbeck, S. Burkart and G. Ganteför
    “Chemisorption on Small Clusters: Can Vertical Detachment Energy Measurments Provide Chemical Information? H on Au as a case study”
    Chem. Phys. Lett., 361, 389 (2002) (DOI).

  31. H. Grönbeck and P. Broqvist
    “Pt and Pt2 on MgO(100) and BaO(100): Structure, Bonding and Chemical Properties”
    J. Chem. Phys. 119, 3896 (2003) (DOI).

  32. H. Grönbeck and P. Broqvist
    “CO-Induced Modification of the Metal/MgO(100) Interaction”
    J. Phys. Chem. B 107, 12239 (2003) (DOI).

  33. P. Broqvist, H. Grönbeck and I. Panas,
    “Surface Properties of Alkaline Earth Metal Oxides”
    Surface Science 554, 262 (2004) (DOI).

  34. P. Broqvist, H. Grönbeck,  I. Panas and E. Fridell
    “Characterization of NOx Species Adsorbed on BaO: Experiment and Theory”
    J. Phys. Chem. B 108, 3523 (2004) (DOI).

  35. H. Grönbeck
    “First Principles Studies of Metal-Oxide Surfaces”
    Topics in Catalysis, 28, 59 (2004) (DOI).

  36. M. Wallin, H. Grönbeck, A. Loyd-Spetz and M. Skoglundh
    “Vibrational Study of Ammonia Adsorption on Pt/SiO2”
    Appl. Surf. Sci., 235, 487 (2004) (DOI).

  37. H. Grönbeck
    “CO bonded to Pt: Effects of Semi-core polarization”
    Surf. Sci. 559, 214 (2004) (DOI).

  38. P. Broqvist, H. Grönbeck,  I. Panas and E. Fridell
    NOx storage on BaO: Theory and Experiments”
    Catalysis Today 96, 71 (2004) (DOI) .

  39. P. Broqvist, L.M. Molina, H. Grönbeck and B. Hammer
    “Poisonous and promoting effects of Cl and Na coadsorption during CO oxidation over MgO suported Au nanoparticles”
    Journal of Catalysis 227, 217 (2004) (DOI).

  40. H. Grönbeck, P. Broqvist,
    “Comparison of the Bonding in Au8 and Cu8: A Density Functional Theory Study”
    Phys. Rev. B 71, 073408 (2005) (DOI).

  41. M. Wallin, H. Grönbeck, A. Loyd-Spetz, M. Eriksson and M. Skoglundh
    “Vibrational Analysis of H2 and D2 Adsorption on Pt/SiO2”
    J. Phys. Chem. B 109, 9581 (2005) (DOI).

  42. P. Broqvist, I. Panas and H. Grönbeck
    “Toward a Realistic Description of NOx Storage in BaO: The Aspect of BaCO3”
    J. Phys. Chem. B 109, 9613 (2005) (DOI).

  43. P. Broqvist, I. Panas and H. Grönbeck
    “The nature of NOx species over BaO(100): an ab initio Molecular Dynamics Study”
    J. Phys. Chem. B 109, 15410 (2005) (DOI).

  44. H. Grönbeck, P. Broqvist and I. Panas
    “Fundamental aspects of NOx adsorption on BaO”
    Surf. Sci. 600, 403 (2006) (DOI).

  45. H. Häkkinen, M. Walter, and H. Grönbeck
    “Divide and protect: capping gold nanoclusters with molecular gold-thiolate rings”
    J. Phys. Chem. B 110, 9927 (2006) (DOI).

  46. H. Grönbeck
    “Mechanism for NO2 charging on metal supported MgO(100)”
    J. Phys. Chem. B 110 11977 (2006) (DOI).

  47. H. Grönbeck, M. Walter and H. Häkkinen
    “Theoretical characterization of cyclic thiolated gold clusters”
    J. Am. Chem. Soc. 128, 10268 (2006) (DOI).

  48. P. Broqvist and H. Grönbeck
    “Effect of the metal in NO2 adsorption on platinum supported BaO”
    Surf. Sci. 600, L214 (2006) (DOI).

  49. H. Grönbeck and H. Häkkinen
    “Polymerization at the alkylthiolate-Au(111) interface”
    J. Phys. Chem. B (Letter) 111, 3325 (2007) (DOI).

  50. H. Grönbeck, A. Hellman and A. Gavrin
    “Structural, energetic and vibrational properties of NOx adsorption on Agn, n=1-8”
    J. Phys. Chem. A 111, 6062 (2007) (DOI).

  51. H. Grönbeck and J.M. Thomas
    “Structural and electronic properties of a trimetallic nanoparticle catalyst: Ru5PtSn”
    Chem. Phys. Lett. 443, 337 (2007) (DOI).

  52. M. Wallin, M. Byberg, H. Grönbeck, M. Skoglundh, M. Eriksson, A. Loyd-Spetz
    “Vibrational analysis of H2 and NH3 adsorption on Pt/SiO2 and Ir/SiO2 model sensors”
    IEEE Sensors 1-3, 1315 (2007).

  53. J.M. Thomas, R.D. Adams, E.M. Boswell, B. Captain, H. Grönbeck and R. Raja
    “Synthesis, characterization, electronic structure and catalytic performance of bimetallic and trimetallic nanoparticles containing tin”
    Faraday Discussions 138, 301 (2008) (DOI).

  54. E. Becker, P.-A. Carlsson, H. Grönbeck and M. Skoglundh
    “Methane oxidation over alumina supported platinum investigated by time-resolved in situ XANES spectroscopy”
    Journal of Catalysis, 252, 11 (2007) (DOI).

  55. A. Hellman, I. Panas and H. Grönbeck
    “NO2 dissociation on Ag(111) revisited by theory”
    J. Chem. Phys. 128, 104704 (2008) (DOI).

  56. A. Desikusumastuti, T. Staudt, H. Grönbeck and J. Libuda
    “Identifying surface species by vibrational spectroscopy: Bridging vs monodentate nitrates”
    Journal of Catalysis, 255, 127 (2008) (DOI).

  57. A. Hellman and H. Grönbeck
    “Activation of Al2O3 by a long-ranged chemical bond mechanism ”
    Phys. Rev. Lett. 100, 116801 (2008) (DOI).
    Selected for Virtual Journal of Nanoscale Science & Technology - March 31, 2008.

  58. J. Akola, M. Walter, R.L. Whetten, H. Häkkinen and H. Grönbeck
    “On the structure of thiolate-protected Au25”
    J. Am. Chem. Soc. (Communication) 130, 3756 (2008) (DOI).
    Covered by Chalmers News (Swedish).

  59. L. Kylhammar, P.-A. Carlsson, H. H. Ingelsten, H. Grönbeck and M. Skoglundh
    “Regenerable ceria-based SOx-traps for sulfur removal in lean exhausts”
    Applied Catalysis B: Environmental 84, 268 (2008) (DOI).

  60. M. Walter, J. Akola, O. Lopez-Acevedo, P.D. Jadzinsky, C.J. Ackerson, G. Calero,
    R.L. Whetten, H. Grönbeck and H. Häkkinen
    “A unified view of ligand-protected gold clusters as superatom complexes”
    Proc. Nat. Acad. Sci. 105, 9157 (2008) (DOI).
    Editors' Choice in Science 321, 318 (2008) (Link).

  61. H. Grönbeck and I. Panas
    “Ab initio molecular dynamics calculations of H2O on BaO(001)”
    Phys. Rev. B 77, 245419 (2008) (DOI).

  62. P. Frondelius, A. Hellman, K. Honkala, H. Häkkinen and H. Grönbeck
    “Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon”
    Phys. Rev. B 78, 085426 (2008) (DOI).
    Selected for Virtual Journal of Nanoscale Science & Technology - September 1, 2008.

  63. H. Grönbeck, H. Häkkinen and R.L. Whetten
    “Gold-thiolate complexes form a unique c(4x2) structure on Au(111)”
    J. Phys. Chem. C (Letter) 112, 15940 (2008) (DOI).

  64. A. Hellman and H. Grönbeck
    “First-principles studies of NOx chemistry on Agn/Al2O3”
    J. Phys. Chem. C 113, 3674 (2009) (DOI).

  65. O. Lopez-Acevedo, J. Akola, R.L. Whetten, H. Grönbeck and H. Häkkinen
    “Structure and bonding in the ubiquitous icosahedral metallic gold cluster Au144(SR)60”
    J. Phys. Chem. C (Letter) 113, 5035 (2009) (DOI).
    Selected for journal cover art.

  66. M. Happel, L. Kylhammar, P.-A. Carlsson, J. Libuda, H. Grönbeck and M. Skoglundh
    “SOx storage- and release kinetics for ceria supported platinum”
    Applied Catalysis B: Environmental 91, 679 (2009) (DOI).

  67. O. Lopez-Acevedo, J. Rintala, S. Virtanen, C. Fermoni, C. Tiozzo, H. Grönbeck, M. Pettersson and H. Häkkinen
    “Characterization of iron-carbonyl-protected gold clusters”
    J. Am. Chem. Soc. (Communication) 131, 12573 (2009) (DOI).

  68. H. H. Ingelsten, A. Hellman, H. Kannisto and H. Grönbeck
    “Experimental and theoretical characterization of NOx species on Ag/a-Al2O3”
    Journal of Molecular Catalysis A: Chemical 314, 102 (2009) (DOI).

  69. A. Hellman, S. Klacar and H. Grönbeck
    “Low temperature CO oxidation over supported ultrathin MgO films”
    J. Am. Chem. Soc. (Communication) 131, 16636 (2009) (DOI).

  70. J.M. Thomas, R. Raja, P.J. Gai, H. Grönbeck, J.C. Hernandez-Garrido
    “Exceptionally Active, Single Site Nanocluster Multifunctional Catalysts for Cascade Reactions”
    ChemCatChem (Communication) 2, 402 (2010) (DOI).

  71. B. Wickman, H. Grönbeck, P. Hanarp and B. Kasemo
    “Corrosion Induced Degradation of Pt/C Model Electrodes Measured with
    Electrochemical Quartz Crystal Microbalance”
    J. Electrochem. Soc. 157, B592 (2010) (DOI).

  72. H. Grönbeck
    “Thiolate Induced Reconstruction of Au(111) and Cu(111) Investigated by Density Functional Theory Calculations”
    J. Phys. Chem. C, 114, 15973 (2010) (DOI).

  73. K. Honkala, A. Hellman and H. Grönbeck
    “Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?”
    J. Phys. Chem. C 114, 7070 (2010) (DOI).

  74. J. Akola, K. Kacprzak, O. Lopez-Acevedo, M. Walter, H. Grönbeck and H. Häkkinen
    “Thiolate-Protected Au25 Superatoms as Building Blocks: Dimers and Crystals”
    J. Phys. Chem. C, 114, 15986 (2010) (DOI).

  75. S. Klacar, A. Hellman, I. Panas and H. Grönbeck
    “Oxidation of Small Silver Clusters: A Density Functional Theory Study”
    J. Phys. Chem. C, 114, 12610 (2010) (DOI).

  76. K. Kacprzak, O. Lopez-Acevedo, H. Häkkinen and H. Grönbeck
    “Theoretical Characterization of Cyclic Thiolated Copper, Silver and Gold Clusters”
    J. Phys. Chem. C, 114, 13571 (2010) (DOI).

  77. H. Grönbeck and M. Odelius
    “Photoemission core-level shifts reveal the thiolate-Au(111) interface”
    Phys. Rev. B, 82, 085416 (2010) (DOI).
    Selected for Virtual Journal of Nanoscale Science & Technology - August 23, 2010.

  78. K. Zorn, S. Giorgio, E. Halwax, C.R. Henry, H. Grönbeck and G. Rupprechter
    “CO oxidation on Technological Pd-Al2O3 Catalysts: Oxidation State and Activity”
    J. Phys. Chem. C 115, 1103 (2011) (DOI).

  79. R. Westerström, M. E. Messing, S. Blomberg, A. Hellman, H. Grönbeck, J. Gustafson,
    N.M. Martin, O. Balmes, R. van Rijn, J.N. Andersen, K. Deppert, H. Bluhm, Z. Liu,
    M.E. Grass, M. Hävecker and E. Lundgren
    “Oxidation and reduction of Pd(100) and aerosol-deposited Pd nanoparticles”
    Phys. Rev. B, 83, 115440 (2011) (DOI).

  80. P. Clayborne, O. Lopez-Acevedo, R.L. Whetten, H. Grönbeck and H. Häkkinen
    “The Al50Cp*12 cluster: A 138-electron closed shell (L=6) superatom”
    Eur. J. Inorg. Chem. (Short Communication), 17, 2649 (2011) (DOI).

  81. H. Grönbeck and V.P. Zhdanov
    “The effect of lattice strain on H diffusion in Pd”
    Phys. Rev. B 84, 052301 (2011) (DOI).

  82. A. Sternig, S. Klacar, J. Bernardi, M. Stöger-Pollach, H. Grönbeck and O. Diwald
    “Phase Separation at the Nanoscale: Structural Properties of BaO Segregates on MgO-based Nanoparticles”
    J. Phys. Chem. C 115, 15853 (2011) (DOI).

  83. P. Clayborne, O. Lopez-Acevedo, R.L. Whetten, H. Grönbeck and H. Häkkinen
    “Evidence of Superatom Electronic Shells in Ligand-stabilized Aluminum Clusters”
    J. Chem. Phys. 135, 094701 (2011) (DOI).

  84. J. Knudsen, N.M. Martin, E. Grånäs, S. Blomberg, J. Gustafson, J.N. Andersen, E. Lundgren, S. Klacar, A. Hellman, and H. Grönbeck
    “Carbonate formation on p(4x4)-O/Ag(111)”
    Phys. Rev. B 84, 115430 (2011) (DOI).

  85. L.O. Paz-Borbon, A. Hellman, and H. Grönbeck
    “Simulated photoemission spectra of hydroxylated MgO(100) at elevated temperatures”
    J. Phys. Chem. C 116, 3545 (2012) (DOI).

  86. A. Hellman, A. Resta, N.M. Martin, J. Gustafson, A. Trinchero, P.-A. Carlsson, O. Balmes, R. Felici, R. van Rijn, J. Frenken, J.N. Andersen, E. Lundgren, and H. Grönbeck
    “The Active Phase of Palladium during Methane Oxidation”
    J. Phys. Chem. Lett. 3, 678 (2012) (DOI).

  87. L. Ferrighi, Y. Pan, H. Grönbeck and B. Hammer
    “Study of Alkylthiolate Self-Assembled Monolayers on Au(111) using a Semilocal meta-GGA Density Functional”
    J. Phys. Chem. C 116, 7374 (2012) (DOI).

  88. H. Grönbeck, S. Klacar, N.M. Martin, A. Hellman, E. Lundgren, and J.N. Andersen
    “Mechanism for reversed photoemission core-level shifts of oxidized Ag”
    Phys. Rev. B 85, 115445 (2012) (DOI).

  89. H. Grönbeck
    “The bonding in thiolate protected gold nanoparticles from Au4f photoemission core level shifts”
    Nanoscale 4, 4178 (2012) (DOI).

  90. L.E. Walle, H. Grönbeck, V.R. Fernandes, S. Blomberg, M.H. Farstad, K. Schulte, J. Gustafson, J.N. Andersen, E. Lundgren, and A. Borg
    “Surface composition of clean and oxidized Pd75Ag25(100) from photoelectron spectroscopy and density functional theory calculations”
    Surf. Sci. 23/24, 1777 (2012) (DOI).

  91. D. Vogel, C. Spiel, Y. Suchorski. A. Trinchero, R. Schlögl, H. Grönbeck, and G. Rupprechter
    “Local light-off in catalytic CO oxidation on low-index Pt and Pd surfaces: a combined PEEM,
    MS and DFT study”
    Angew. Chem. Int. Ed. 51, 10041 (2012) (DOI).

  92. S. Klacar and H. Grönbeck
    “H2 dissociation over Ag/Al2O3: The first step in hydrogen assisted selective catalytic
    reduction of NOx”
    Catalysis Science & Technology 3, 183 (2013) (DOI).

  93. S. Fouladvand, S. Schernich, J. Libuda, H. Grönbeck, T. Pingel, E. Olsson,
    M. Skoglundh, and P.-A. Carlsson
    “Methane oxidation over Pd supported on ceria-alumina”
    Topics in Catalysis 56, 410 (2013) (DOI).

  94. L.O. Paz-Borbon, A. Hellman, J.M. Thomas, and H. Grönbeck
    “Efficient hydrogenation over single-site bimetallic RuSn clusters”
    Phys. Chem. Chem. Phys., 15, 9694 (2013) (DOI).

  95. S. Blomberg, J. Gustafson, N. M. Martin, M. E. Messing, K. Deppert, Z.Liu, R. Chang,
    V. Fernandes, A. Borg, H. Grönbeck, and E. Lundgren
    “Generation and oxidation of aerosol deposited PdAg nanoparticles”
    Surf. Sci. 616, 186 (2013) (DOI).

  96. N. M. Martin, M. Van den Bossche, H. Grönbeck, C. Hakanoglu, J. Gustafson, S. Blomberg,
    A. Arman, A. Anthony, R. Rai, A. Asthagiri, J.F. Weaver, and E. Lundgren
    “Dissociative Adsorption of Hydrogen on PdO(101) Studied by HRCLS and DFT”
    J. Phys. Chem. C 117, 1351 (2013) (DOI).

  97. A. Trinchero, A. Hellman, and H. Grönbeck
    “Methane oxidation over Pd and Pt studied by DFT and kinetic modeling”
    Surf. Sci. 616, 206 (2013) (DOI).

  98. S. Klacar, N.M. Martin, J. Gustafson, S. Blomberg, Z. Liu, S. Axnanda, R. Chang,
    E. Lundgren, and H. Grönbeck
    “Facile NOx interconversion over preoxidized Ag(111)”
    Surf. Sci. 617, 167 (2013) (DOI).

  99. A. Clemens, L. Hellberg, H. Grönbeck and D. Chakarov
    “Water desorption from nanostructured graphite surfaces”
    Phys. Chem. Chem. Phys. 15, 20456 (2013) (DOI).

  100. J.D. Baran, H. Grönbeck, and A. Hellman
    “Analysis of porphyrines as catalysts for electrochemical reduction of O2 and
    oxidation of H2O”
    J. Am. Chem. Soc., 136, 1320 (2014) (DOI).

  101. N. M. Martin, M. Van den Bossche, H. Grönbeck, C. Hakanoglu, F. Zhang,
    T. Li, J. Gustafson, J.F. Weaver, and E. Lundgren
    “CO adsorption on clean and oxidized Pd(111)”
    J. Phys. Chem. C, 118, 1118 (2014) (DOI).

  102. J.D. Baran, H. Grönbeck, and A. Hellman
    “Mechanism for limiting thickness of thin oxide films on aluminium”
    Phys. Rev. Lett. 112, 146103 (2014) (DOI).

  103. A. Trinchero, A. Hellman, and H. Grönbeck
    “Metal-oxide sites for facile methane dissociation”
    Phys. Status Solidi RRL 8, 605 (2014) (DOI).

  104. C. Hu, D. Creaser, S. Siahrostami, H. Grönbeck, H. Ojagh, and M. Skoglundh
    “Catalytic hydrogenation of C=C and C=O in unsaturated fatty acid methyl esters”
    Catalysis Science & Technology 4, 2427 (2014).

  105. A.G. Harris, C.M. Lukehart, H.J. Grönbeck
    “Anchoring of Pt and PtRu to carbon nanofibers studied by density functional theory calculations”
    Carbon, 77, 880 (2014) (DOI).

  106. N. M. Martin, S. Klacar, H. Grönbeck, J. Knudsen, J. Schnadt, S. Blomberg,
    J. Gustafson, and E. Lundgren
    “High-Coverage Oxygen-Induced Surface Structures on Ag(111)”
    J. Phys. Chem. C, 118, 15324 (2014) (DOI).

  107. M. Van den Bossche, N.M. Martin, J. Gustafson, C. Hakanoglu, J. Weaver,
    E. Lundgren, and H. Grönbeck
    “Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules”
    J. Chem. Phys. 141, 034706 (2014) (DOI).

  108. N.M. Martin, M. Van den Bossche, A. Hellman, H. Grönbeck, C. Hakanoglu, J. Gustafson,
    S. Blomberg, N. Johansson, S. Axnanda, J. Weaver and E. Lundgren
    “Intrinsic ligand effect governing the catalytic activity of Pd oxide thin films”
    ACS Catalysis, 4, 3330 (2014) (DOI).

  109. N.M. Martin, E. Erdogan, H. Grönbeck, A. Mikkelsen, J. Gustafson, E. Lundgren
    “Toward a Silver-Alumina Model System for NOx Reduction Catalysis”
    J. Phys. Chem. C 118, 24556 (2014) (DOI).

  110. G. Li, L. Feng, J. Chang, B. Wickman, H. Grönbeck, C. Liu, W. Xing
    “Activity of platinum/carbon and palladium/carbon catalysts promoted by Ni2P
    in direct ethanol fuel cells”
    ChemSusChem, 7, 3374 (2014) (DOI).

  111. A. Trinchero, S. Klacar, L.O. Paz-Borbon, A. Hellman, H. Grönbeck
    “Oxidation at the Sub-nanometer Scale”
    J. Phys. Chem. C 2015, 119, 10797 (2015) (DOI).

  112. P. Tabib Zadeh Adibi, F. Mazzotta, T. Antosiewicz, M. Skoglundh, H. Grönbeck and C. Langhammer
    “In situ plasmonic sensing of platinum model catalyst sintering on different oxide supports and
    in O2 and NO2 atmospheres with different concentrations”
    ACS Catalysis 5, 426 (2015) (DOI).

  113. P. Tabib Zadeh Adibi, V. Zhdanov, C. Langhammer and H. Grönbeck
    “Transient bimodal particle size distributions during Pt sintering on alumina and silica”
    J. Phys. Chem. C 119, 989 (2015) (DOI).

  114. S. Baumann, J. Schneider, A. Sternig, D. Thomele, S. Stankic, T. Berger, H. Grönbeck, O. Diwald
    “Size Effects in MgO Cube Dissolution”
    Langmuir 31, 2770 (2015) (DOI).

  115. V. Nilsson, M. Van den Bossche, A. Hellman and H. Grönbeck
    “Trends in adsorbate induced core level shifts”
    Surface Science 640, 59 (2015) (DOI).

  116. C. Hu, D. Creaser, H. Grönbeck, Ojagh, H. and M. Skoglundh
    “Selectivity and kinetics of methyl crotonate hydrogenation over Pt/Al2O3”
    Catalysis Science & Technology 5, 1716 (2015) (DOI).

  117. A. Hellman, B. Iandolo, B. Wickman, H. Grönbeck and J. Baltrusaitis
    “Electro-oxidation of water on hematite: Effects of surface termination and
    oxygen vacancies investigated by first-principles"
    Surface Science 640, 45 (2015) (DOI).

  118. J. Nilsson, P.A. Carlsson, S. Fouladvand, N.M. Martin, J. Gustafson, M. Newton,
    E. Lundgren, H. Grönbeck and M. Skoglundh
    “Chemistry of supported palladium nanoparticles during methane oxidation”
    ACS Catalysis 5, 2481 (2015) (DOI).

  119. T. Pingel, M. Skoglundh, H. Grönbeck and E. Olsson
    “Revealing local variations in nanoparticle size distributions in supported
    catalysts - A generic TEM specimen preparation method”
    Journal of Microscopy 260, 125 (2015) (DOI).

  120. B. Abrahamsson and H. Grönbeck
    “NOx adsorption on ATiO3(001) perovskite surfaces”
    J. Phys. Chem. C 119, 18495 (2015) (DOI).

  121. M. Van den Bossche and H. Grönbeck
    “Methane oxidation over PdO(101) revealed by first-principles kinetic modeling”
    J. Am. Chem. Soc. 137, 12035 (2015) (DOI).
    Selected for JACS Spotlight - September 23, 2015.

  122. J. Borglin, S. Guldbrand, H. Evenbratt, V. Kirejev, H. Grönbeck and M.B. Ericson
    “Insights on proximity effect and multiphoton induced luminescence from
    gold nanospheres in far field optical microscop”
    Appl. Phys. Lett. 107, 234101 (2015) (DOI).

  123. C. Hu, D. Creaser, S. Fouladvand, H. Grönbeck and M. Skoglundh
    “Methyl crotonate hydrogenation over Pt: effects of support and metal dispersion”
    Appl. Catal. A: General 511, 106 (2016) (DOI).

  124. C.J. Heard, S. Siahrostami and H. Grönbeck
    “Structural and energetic trends of ethylene hydrogenation over transition metal surfaces”
    J. Phys. Chem. C 120, 995 (2016) (DOI) .

  125. M.H. Farstad, D. Ragazzon, H. Grönbeck, M.D. Stromsheim, C. Stavrakas,
    J. Gustafson, A. Sandell and A. Borg
    “TiOx thin films grown on Pd(100) and Pd(111) by chemical vapor deposition”
    Surface Science 649, 80 (2016) (DOI).

  126. C.J. Heard, C. Hu, M. Skoglundh, D. Creaser and H. Grönbeck
    “Kinetic regimes in ethylene hydrogenation over transition metal surfaces”
    ACS Catalysis 6, 3277 (2016) (DOI).

  127. J. Nilsson, P.-A. Carlsson, H. Grönbeck and M. Skoglundh
    “First principles calculations of palladium nanoparticle XANES spectra”
    Topics in Catalysis 60, 283 (2017) (DOI).

  128. P. Tabib Zadeh Adibi, T. Pingel, E. Olsson, H. Grönbeck and C. Langhammer
    “Plasmonic nanospectroscopy of platinum catalyst nanoparticle sintering in a mesoporous alumina support”
    ACS Nano 10, 5063 (2016) (DOI).

  129. P. Tabib Zadeh Adibi, T. Pingel, E. Olsson, H. Grönbeck and C. Langhammer
    “Pt Nanoparticle Sintering and Redispersion on a Heterogeneous Nanostructured Support”
    J. Phys. Chem. C 120, 14918 (2016) (DOI).

  130. L.R. Merte, C.J. Heard, F. Zhang,J. Choi, M. Shipilin, J. Gustafson,
    J.F. Weaver, H. Grönbeck, and E. Lundgren
    “Tuning the reactivity of ultra-thin oxides: NO adsorption on monolayer FeO(111)”
    Angew. Chem. Int. Ed. 55, 9267 (2016) (DOI).

  131. J. Löfgren, H. Grönbeck, K. Moth-Poulsen and P. Erhart
    “Understanding the phase diagram of self-assembled monolayers of alkanethiolates on gold”
    J. Phys. Chem. C 120, 12059 (2016) (DOI).

  132. V. Fernandes, M. Van den Bossche, J. Knudsen. M.H. Farstad, J. Gustafson, H. Venvik,
    H. Grönbeck, and A. Borg
    “Reversed hysteresis during CO oxidation over Pd75Ag25(100)”
    ACS Catalysis 6, 4154 (2016) (DOI).

  133. M. Jørgensen and H. Grönbeck
    “First Principles Micro-Kinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)”
    ACS Catalysis 6, 6730 (2016) (DOI).

  134. S. Blomberg, J. Zetterberg, J. Zhou, L. Merte, J. Gustafson, M. Shipilin, A. Trinchero,
    L. Miccio, A. Magana, M. Ilyn, F. Schiller, E. Ortega, F. Bertram, H. Grönbeck, E. Lundgren
    “Strain dependent light-off temperature in catalysis revealed by planar laser-induced fluorescence”
    ACS Catalysis 7, 110 (2017) (DOI).

  135. L. Chen, J. Jansson, M. Skoglundh and H. Grönbeck
    “Mechanism for solid-state ion-exchange of Cu+ into zeolites”
    J. Phys. Chem. C 120, 29182 (2016) (DOI).

  136. A. Posada-Borbon, C.J. Heard and H. Grönbeck
    “Cluster size effects in ethylene hydrogenation over palladium”
    J. Phys. Chem. C 121, 10870 (2017) (DOI).

  137. A.A. Arvidsson, V.P. Zhdanov, P.A. Carlsson, H. Grönbeck and A. Hellman
    “Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles
    kinetic modelling: is the [Cu-O-Cu]2+ motif relevant for Ni, Co, Fe, Ag, and Au?”
    Catalysis Science & Technology 7, 1470 (2017) (DOI).

  138. M. Jørgensen and H. Grönbeck
    “Adsorbate entropies with complete potential energy sampling in microkinetic modeling”
    J. Phys. Chem. C 120, 7199 (2017) (DOI).

  139. T. Nilsson Pingel, S. Fouladvand, M. Heggen, R.E. Dunin-Borkowski, W. Jager, P. Westenberger,
    D. Phifer, J. McNeil, M. Skoglundh, H. Grönbeck and E. Olsson
    “Three-dimensional probing of catalyst ageing on different length scales: A case study of changes
    in microstructure and activity for CO oxidation of a Pt-Pd/Al2O3 catalyst”
    ChemCatChem 9, 1 (2017) (DOI).

  140. M. Van den Bossche and H. Grönbeck
    “Adsorbate Pairing on Oxide Surfaces: Influence on Reactivity and Dependence on Oxide,
    Adsorbate Pair and Density Functional”
    J. Phys. Chem. C 120, 8390 (2017) (DOI).

  141. N. Lindahl, E. Zamburlini, L. Feng, H. Grönbeck, M. Escudero-Escribano, I. Stephens,
    I. Chorkendorff, C. Langhammer and B. Wickman
    “High Specific and Mass Activity for the Oxygen Reduction Reaction for Thin Film Catalysts
    of Sputtered Pt3Y”
    Advanced Materials Interfaces 1700311 (2017) (DOI).

  142. M. Jørgensen and H. Grönbeck
    “Scaling Relations and Kinetic Monte Carlo Simulations to Bridge the Materials-Gap
    in Heterogeneous Catalysis ”
    ACS Catalysis 7, 5054 (2017) (DOI).

  143. L. O. Paz-Borbon, A. Lopez-Martinez, I. L. Garzon, A. Posada-Amarillas and H. Grönbeck
    “2D-3D structural transition in sub-nanometer PtN clusters supported on CeO2(111)”
    Phys. Chem. Chem. Phys. 19, 17845 (2017) (DOI).

  144. M. Shipilin, E. Lundgren, J. Gustafson, C. Zhang, F. Bertram, C. Nicklin, C. J. Heard
    H. Grönbeck, F. Zhang, J. Choi, V. Mehar, J. F. Weaver and L. R. Merte
    “Fe Oxides on Ag Surfaces: Structure and Reactivity”
    Topics in Catalysis 60, 1 (2017) (DOI). .

  145. M. Jørgensen and H. Grönbeck
    “Connection between Macroscopic Kinetic Measurables and the Degree of Rate Control”
    Catalysis Science & Technology 7, 4034 (2017) (DOI).

  146. H. Grönbeck
    “Correspondence: On the bonding in ligand-protected gold clusters”
    Nature Communications 8, 1292 (2017) (DOI).

  147. M. Vandichel, A. Moscu and H. Grönbeck
    “Catalysis at the rim: A mechanism for low temperature CO oxidation over Pt3Sn”
    ACS Catalysis 7, 7431 (2017) (DOI).

  148. J. Nilsson, P.-A. Carlsson, N.M. Martin, E. Adams, G. Agostino, H. Grönbeck and M. Skoglundh
    “Methane oxidation over Pd/Al2O3 under rich/lean cycling followed by operando XAFS and
    modulation excitation spectroscopy”
    Journal of Catalysis 356, 237 (2017) (DOI).

  149. F. Delesma, M. Van den Bossche, H. Grönbeck, P. Calaminici, A. Köster, and L.G.M. Pettersson
    “A chemical view on X-ray photoelectron spectroscopy: the ESCA molecule and
    surface-to-bulk XPS shifts”
    ChemPhysChem 19, 169 (2018) (DOI).

  150. C.-R. Floren, M. Van den Bossche, D. Creaser, H. Grönbeck, P.-A. Carlsson, H. Korpi and M. Skoglundh
    “Modelling complete methane oxidation over palladium oxide in a porous catalyst using
    first-principles surface kinetics”
    Catalysis Science & Technology 8, 508 (2018) (DOI).

  151. L. Chen, H. Falsig, T.W. Janssens and H. Grönbeck
    “Activation of oxygen on (NH3-Cu-NH3)+ in NH3-SCR over Cu-CHA”
    Journal of Catalysis 358, 179 (2018) (DOI).

  152. M. Busch, B. Wang, A. Hellman, J. Rossmeisl and H. Grönbeck
    “The influence of inert ions on the reactivity of manganese oxides”
    J. Phys. Chem. C 122, 216 (2018) (DOI).

  153. M. Busch, V. Mehar, L.R. Merte, M. Shipilin, E. Lundgren, J.F. Weaver and H. Grönbeck
    “Adsorption of NO on Fe3O4(111)”
    Chem. Phys. Lett. 693, 84 (2018) (DOI).

  154. Y. Suchorski, M. Datler, J. Zeininger, I. Bespalov, M. Stöger-Pollach, J. Bernardi,
    H. Grönbeck, and G. Rupprechter
    “Visualizing catalyst heterogeneity by a multifrequencial oscillating reaction”
    Nature Communications 9, 600 (2018) (DOI).

  155. Z. Besharat, M. Ghadami Yazdi, D. Wakeham, M. Johnson, M.W. Rutland,
    M. Göthelid, and H. Grönbeck
    “Se-C cleavage of hexane selenol at steps on Au(111)”
    Langmuir 34, 2630 (2018) (DOI).

  156. J. Nilsson, P.-A. Carlsson, N.M. Martin, P. Velin, D. Motta Meira, H. Grönbeck and M. Skoglundh
    “Oxygen step-response experiments for methane oxidation over Pd/Al2O3: An in situ XAFS study”
    Catalysis Communications 109, 24 (2018) (DOI).

  157. N. Lindahl, B. Eriksson, H. Grönbeck, R. Wreland Lindström, G. Lindbergh,
    C. Lagergren, and B. Wickman
    “Fuel cell measurements with cathode catalysts of sputtered Pt3Y thin films”
    ChemSusChem 11, 1438 (2018) (DOI).

  158. M. Jørgensen and H. Grönbeck
    “The site-assembly determines catalytic activity of nanoparticles”
    Angew. Chem. Int. Ed. 57, 5086 (2018) (DOI).

  159. L. Chen, H. Falsig, J. Jansson, T.W. Janssens, M. Skoglundh and H. Grönbeck
    “Effect of Al-distribution on oxygen activation over Cu-CHA”
    Catalysis Science & Technology 8, 2131 (2018) (DOI).

  160. M. Van den Bossche, H. Grönbeck and B. Hammer
    “Tight-binding approximation enhanced global optimization”
    J. Chem. Theory Comput. 14, 2797 (2018) (DOI).

  161. A. Posada-Borbon, B. Hagman, A. Schaefer, C. Zang, M. Shipilin,
    A. Hellman, J. Gustafson and H. Grönbeck
    “Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy
    and density functional theory calculations”
    Surface Science 675, 64 (2018) (DOI).

  162. M. Valter, M. Busch, B. Wickman, H. Grönbeck, J. Baltrusaitis and A. Hellman
    “Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study”
    J. Phys. Chem. C 122, 10489 (2018) (DOI).

  163. D. Thomele, A.R. Gheisi, M. Niedermaier, M.S. Elsässer, J. Bernardi, H. Grönbeck, and O. Diwald
    “Thin Water Films and Particle Morphology Evolution in Nanocrystalline MgO”
    J. Am. Ceram. Soc. 101, 4994 (2018) (DOI)

  164. T. Nilsson Pingel, M. Jørgensen, A. Yankovich, H. Grönbeck, and E. Olsson
    “Influence of Atomic Site-Specific Strain on Catalytic Activity of Supported Nanoparticles”
    Nature Communications 9, 2722 (2018) (DOI).

  165. V. Mehar, M. Kim, M. Shipilin, M. Van den Bossche, J. Gustafson, L. Merte, U. Hejral,
    H. Grönbeck, E. Lundgren, A. Asthagiri, J.F. Weaver
    “Understanding the intrinsic surface reactivity of single and multilayer PdO(101) on Pd(100)”
    ACS Catalysis 8, 8553 (2018) (DOI).

  166. M. Jørgensen, L. Chen and H. Grönbeck
    “Monte Carlo Potential Energy Sampling for Molecular Entropy in Zeolites”
    J. Phys. Chem. C 122, 20351 (2018) (DOI).

  167. M. Jørgensen and H. Grönbeck
    “MonteCoffee: A Programmable Kinetic Monte Carlo Framework”
    J. Chem. Phys. 149, 114101 (2018) (DOI).

  168. B. Hagman, A. Posada-Borbon, A. Schaefer, M. Shipilin, C. Zhang,
    L. Merte, A. Hellman, E. Lundgren, H. Grönbeck, J. Gustafson
    “Steps control the dissociation of CO2 on Cu(100)”
    J. Am. Chem. Soc. 140, 12974 (2018) (DOI).

  169. M. Vandichel and H. Grönbeck
    “A dimer path for CO dissociation on PtSn”
    Catalysis Science & Technology 9, 695 (2019) (DOI).

  170. L. Chen, T.V.W. Janssens, M. Skoglundh and H. Grönbeck
    “Interpretation of NH3-TPD from Cu-CHA using first-principles calculations”
    Topics in Catalysis 64, 93 (2019) (DOI).

  171. A.A. Tal, A. Posada-Borbon, H.J. Grönbeck and I.A. Abrikosov
    “Correlation Between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters”
    J. Phys. Chem. C 123, 2544 (2019) (DOI).

  172. Y. Suchorski, M. Datler, I. Bespalov, J. Zeininger, M. Stöger-Pollach, J. Bernardi,
    H. Grönbeck, and G. Rupprechter
    “Surface Structure Libraries: Multifrequential Oscillations in Catalytic Hydrogen
    Oxidation on Rhodium”
    J. Phys. Chem. C 123, 4217 (2019) (DOI).

  173. H. Grönbeck and C. Barth
    “Revealing Carbon Phenomena at Palladium Nanoparticles by Analyzing the Work Function”
    J . Phys. Chem. C 123, 4360 (2019) (DOI).

  174. M. Jørgensen and H. Grönbeck
    “Strain affects CO oxidation on metallic nanoparticles non-linearly”
    Topics in Catalysis 62, 660 (2019) (DOI).

  175. L. Chen. T.V.W. Janssens and H. Grönbeck
    “A comparative test of different density functionals for calculations of NH3-SCR over Cu-Chabazite”
    Phys. Chem. Chem. Phys. 21, 10923 (2019) (DOI).

  176. C.-R. Floren, P.-A. Carlsson, D. Creaser, H. Grönbeck and M. Skoglundh
    “Multiscalereactor modelling of total pressure effectson complete methane oxidation over Pd/Al2O3”
    Catalysis Science & Technology 9, 3055 (2019) (DOI).

  177. M. Jørgensen and H. Grönbeck
    “Selective acetylene hydrogenation over single-atom alloy nanoparticles by kinetic Monte Carlo”
    J. Am. Chem. Soc. 141, 8541 (2019) (DOI).

  178. M. Soldemo, M. Vandichel, H. Grönbeck and J. Weissenrieder
    “Initial Fe3O4(100) formation on Fe(100)”
    J. Phys. Chem. C 123, 16317 (2019) (DOI).

  179. M. Jørgensen and H. Grönbeck
    “Perspectives on Computational Catalysis for Metal Nanoparticles”
    ACS Catalysis 9, 8872 (2019) (DOI).

  180. A. Posada-Borbon and H. Grönbeck
    “CO2 adsorption on hydroxylated In2O3(110)”
    Phys. Chem. Chem. Phys. 21, 21667 (2019) (DOI).

  181. H. Grönbeck and C. Barth
    “Oxygen Adsorption on Graphene Encapsulated Palladium Nanoparticles Imaged
    by Kelvin Probe Force Microscopy”
    J. Phys. Chem. C 123, 24615 (2019) (DOI).

  182. U. Engedahl, H. Grönbeck and A. Hellman
    “A First-Principles Study of Oxidation State and Coordination of Cu-Dimers
    in Cu-SSZ-13 during Methane-to-Methanol Reaction Conditions”
    J. Phys. Chem. C 123, 26145 (2019) (DOI).

  183. R. Brown, M. Vorokhta, I. Khalakhan, M. Dopita, T. Vonderach, T. Skala, N. Lindahl, I. Matolinova
    H. Grönbeck, K. Neyman, V. Matolin and B. Wickman
    “Unravelling the Surface Chemistry and Structure in Highly Active Sputtered Pt3Y catalyst
    films for the oxygen reduction reaction”
    ACS Applied Materials & Interfaces 12, 4454 (2020) (DOI).

  184. L. Merte, P. Olsson, M. Shiplin, J. Gustafson, F. Bertram, C. Zhang, H. Grönbeck and E. Lundgren
    “Structure of two-dimensional Fe3O4”
    J. Chem. Phys. 152, 114705 (2020) (DOI).

  185. P. Olsson, L. Merte and H. Grönbeck
    “Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets”
    Phys. Rev. B 101, 155426 (2020) (DOI).

  186. L. Chen, T.V.W. Janssens, P.N.R. Vennestrøm, J. Jansson, M. Skoglundh, H. Grönbeck
    “A complete multi-site reaction mechanism for low-temperature NH3-SCR over Cu-CHA”
    ACS Catalysis 10, 5646 (2020) (DOI).

  187. N. Bosio and H. Grönbeck
    “Sensitivity of Monte Carlo Simulations to Linear Scaling Relations”
    J. Phys. Chem. C 124, 11952 (2020) (DOI).

  188. M. Abb, T. Weber, D. Langsdorf, V.Koller, S. Gericke, S. Pfaff, M. Busch, J. Zetterberg,
    A. Preobrajenski, H. Grönbeck, E. Lundgren, H. Over
    “Thermal Stability of Single Crystalline IrO2(110) Layers”
    J. Phys. Chem. C 124, 15324 (2020) (DOI).

  189. A. Posada-Borbon and H. Grönbeck
    “Hydrogen adsorption on In2O3(111) and In2O3(110)”
    Phys. Chem. Chem. Phys. 22, 16193 (2020) (DOI).

  190. E.M. Dietze and H. Grönbeck
    “Structure-Dependent Strain Effects”
    ChemPhysChem 21, 2407 (2020) (DOI).

  191. A. Posada-Borbon, N. Bosio and H. Grönbeck
    “On the signatures of oxygen vacancies in O1s core level shifts”
    Surf. Sci. 705, 121761 (2021) (DOI).

  192. E. Grånäs, M. Busch, B. Arndt, M. Creutzberg, G.D.L. Semione, J. Gustafson,
    A. Schaefer, V. Vonk, H. Grönbeck, A. Stierle
    “Role of hydroxylation for the atomic structure of a non-polar vicinal zinc oxide”
    Communications Chemistry 4, 7 (2021) (DOI).

  193. H. Grönbeck
    “Modeling of Reactions at Oxide Surfaces”
    Chapter in Metal Oxide Nanoparticles: Formation, Functional Properties, and Interfaces
    O. Diwald and Th. Berger (Eds.), Wiley (2021).

  194. V. Pramhaas, M. Roiaz, N. Bosio, M. Corva, C. Rameshan, E. Vesselli, H. Grönbeck, G. Rupprechter
    “Interplay between CO disproportionation and oxidation: on the origin of the CO reaction
    onset on ALD-grown Pt/ZrO2 model catalysts”
    ACS Catalysis 11, 208 (2021) (DOI).

  195. U. Engedahl, A. Arvidsson, H. Grönbeck, A. Hellman
    “Reaction Mechanism for Methane-to-Methanol in Cu-SSZ-13:
    First-Principles Study of the Z2[Cu2O] and Z2[Cu2OH] Motifs”
    Catalysts 11, 17 (2021) (DOI).

  196. L. Chen, J.W. Medlin, H. Grönbeck
    “On the reaction mechanism of direct H2O2 formation over Pd catalysts”
    ACS Catalysis 11, 2735 (2021) (DOI).

  197. Y. Feng, T.V.W. Janssens, P.N.R. Vennestrøm, J. Jansson, M. Skoglundh, H. Grönbeck
    “The role of H+ and Cu+ sites for N2O formation during NH3-SCR over Cu-CHA”
    J. Phys. Chem. C 125, 4595 (2021) (DOI).

  198. X. Wang, L. Chen, P.N.R. Vennestrøm, T.V.W. Janssens, J. Jansson, H. Grönbeck, M. Skoglundh
    “Direct measurement of enthalpy and entropy changes in NH3 promoted O2 activation
    over Cu-CHA at low temperature”
    ChemCatChem, 13, 2577 (2021) (DOI).

  199. J. Sun, M. Sadd, P. Edenborg, H. Grönbeck, P. Thiesen, Z. Xia, V. Quintano, R. Qiu,
    A. Matic, V. Palermo
    “Real-time imaging of Na+ reversible intercalation in Janus graphene stacks,
    for battery applications”
    Science Advances 7, eabf0812 (2021) (DOI).

  200. Y. Suchorski, J. Zeininger, S. Buhr, M. Raab, M. Stöger-Pollach, J. Bernardi, H. Grönbeck,
    G. Rupprechter
    “Resolving multifrequential oscillations and nanoscale interfacet communication
    in single-particle catalysis”
    Science 372, 1314 (2021) (DOI).

  201. U. Engedahl, A. Boje, H. Ström, H. Grönbeck, A. Hellman
    “A Complete Reaction Cycle for Methane-to-Methanol Conversion Over Cu-SSZ-13:
    First-Principles Calculations and Micro Kinetic Modeling”
    J. Phys. Chem. C 125, 14681 (2021) ( DOI).

  202. A. Posada-Borbon and H. Grönbeck
    “A first-principles based micro-kinetic study of CO2 reduction to CH3OH over In2O3(110)”
    ACS Catalysis 11, 9996 (2021) (DOI).

  203. J. Zeininger, Y. Suchorski, M. Raab, S. Buhr, H. Grönbeck, G. Rupprechter
    “Single particle catalysis: revealing intraparticle pacemakers in catalytic H2 oxidation on Rh”
    ACS Catalysis 11, 10020 (2021) (DOI).

  204. F. Garcia-Martinez, E. Dietze, F. Schiller, D. Gajdek, L. Merte, S. Gericke, J. Zetterberg, S. Albertin,
    E. Lundgren, H. Grönbeck, J.E. Ortega
    “Reduced Carbon Monoxide Saturation Coverage on Vicinal Palladium Surfaces: the Importance
    of the Adsorption Site”
    J. Phys. Chem. Lett. 12, 9508 (2021) (DOI).

  205. P. Winkler, J. Zeininger, M. Raab, Y. Suchorski, A. Steiger-Thirsfeld, M. Stoger-Pollach, M. Amati,
    L. Gregoratti, H. Grönbeck, G. Rupprechter
    “Coexisting multi-states in catalytic hydrogen oxidation on rhodium”
    Nature Communications 12, 6517 (2021) (DOI).

  206. Y. Feng, X. Wang, T.V.W. Janssens, P.N.R. Vennestrøm, J. Jansson, M. Skoglundh, H. Grönbeck
    “A First-Principles Microkinetic Model for Low-Temperature NH3 Assisted Selective Catalytic
    Reduction of NO over Cu-CHA”
    ACS Catalysis 11, 14395 (2021) (DOI).

  207. E.M. Dietze, L. Chen, and H. Grönbeck
    “Surface steps dominate the water formation on Pd(111) surfaces”
    J. Chem. Phys. 156, 064701 (2022) (DOI).

  208. N. Bosio, A. Schaefer, and H. Grönbeck
    “Can oxygen vacancies in ceria surfaces be measured by O1s photoemission spectroscopy?”
    J. Phys.: Condens. Matter 34, 174004 (2022) (DOI).

  209. J. Saari, H. Ali-Löytty, M.M. Kauppinen, M. Hannula, R. Khan, K. Lahtonen, L. Palmolahti,
    A. Tukiainen, H. Grönbeck, N.V. Tkachenko, and M. Valden
    “Tunable Ti3+ mediated charge carrier dynamics of atomic layer deposition-grown amorphous TiO2”
    J. Phys. Chem. C 126, 4542 (2022) (DOI).

  210. S. Nilsson, A. Posada-Borbon, M. Zapata-Herrera, A. Bastos da Silva Fanta, D. Albinsson,
    J. Fritzsche, V.M. Silkin, J. Aizpurua, H. Grönbeck, R. Esteban, C. Langhammer
    “Probing the role of grain boundaries in single Cu nanoparticle oxidation by
    in situ plasmonic scattering”
    Phys. Rev. Mater. 6, 045201 (2022) (DOI).

  211. G. Isapour, A. Wang, J. Han, Y. Feng, H. Grönbeck, D. Creaser, L. Olsson,
    M. Skoglundh and H. Härelind
    “In Situ DRIFT Studies on N2O Formation over Cu-Functionalized Zeolites during Ammonia-SCR”
    Catalysis Science & Technology 12, 3921 (2022) (DOI).

  212. M. Kauppinen, A. Posada-Borbon and H. Grönbeck
    “Methanol synthesis over PdIn, In2O3, and CuZn from first-principles microkinetics”
    J. Phys. Chem. C 126, 15235 (2022) (DOI).

  213. N. Boiso, M. Di, M. Skoglundh, P.-A. Carlsson and H. Grönbeck
    “Interface reactions dominate low-temperature CO oxidation activity over Pt/CeO2”
    J. Phys. Chem. C 126, 16164 (2022) (DOI).

  214. Y. Feng, D. Creaser and H. Grönbeck
    “Simplified Kinetic Model for NH3-SCR over Cu-CHA Based on First-Principles Calculations”
    Topics in Catalysis (2022) (DOI).

  215. L. Chen, P. Moura, J.W. Medlin, and H. Grönbeck
    “Multiple Roles of Alkanethiolate-Ligands in Direct Formation of H2O2 over Pd Nanoparticles”
    Angew. Chem. Int. Ed. 61, e202213113 (2022) (DOI).

  216. M. Kauppinen and H. Grönbeck
    “Hydrogen adsorption on Pd-In intermetallic surfaces”
    Topics in Catalysis (2022) (DOI).

  217. J. Bjerregaard, M. Votsmeier, and H. Grönbeck
    “Mechanism for SO2 Poisoning of Cu-CHA during Low Temperature NH3-SCR”
    Journal of Catalysis 417, 497 (2023) (DOI).

  218. E. Dietze and H. Grönbeck
    “Ensemble effects in adsorbate-adsorbate interactions in micro-kinetic modeling”
    J. Chem. Comp. Theor. 19, 1044 (2023) (DOI).

  219. M. Abdelgaid, E.V. Miu, H. Kwon, M.M. Kauppinen, H. Grönbeck, G. Mpourmpakis
    “Aluminum Nitride as a Propane Dehydrogenation Catalyst”
    Catalysis Science & Technology 13, 3527 (2023) (DOI).

  220. R. Svensson and H. Grönbeck
    “Site-Communication in Direct Formation of H2O2 over Single Atom Pd@Au Nanoparticles”
    J. Am. Chem. Soc. 145, 11579 (2023) (DOI).

  221. M. Luneau, L. Strandberg, G. Montserrat-Siso, V. Shokhen, R. Mohan,
    H. Grönbeck, B. Wickman
    “Fundamental insight into enhanced activity of Pd/CeO2 thin films in hydrogen
    oxidation reaction in alkaline media”
    J. Mater. Chem. A 11, 16370 (2023) (DOI).

  222. S.M. Gericke, M.M. Kauppinen, M. Wagner, M. Riva, G. Franceschi, A. Posada-Borbon,
    L. Ramisch, S. Pfaff, A.M. Imre, A.B. Preobrajenski, S. Appelfeller, S. Blomberg,
    L.R. Merte, J. Zetterberg, U. Diebold, H. Grönbeck and E. Lundgren
    “The effect of different In2O3(111) surface terminations on CO2 adsorption”
    ACS Applied Materials & Interfaces 15, 45367 (2023) (DOI).

  223. S. Hong, M.M. Kauppinen, E.V. Miu, G. Mpourmpakis, H. Grönbeck
    “First-principles microkinetic modeling of partial methane oxidation over
    graphene-stabilized single-atom Fe-catalysts”
    Catalysis Science & Technology 13, 6999 (2023) (DOI).

  224. H. Eliasson, Y. Niu, R. Palmer, H. Grönbeck and R. Erni
    “Support-Facet-Dependent Morphology of Small Pt Particles on Ceria”
    Nanoscale 15, 19091 (2023) (DOI).

  225. U. Engedahl, A. Boje, H. Ström, H.Grönbeck, A. Hellman
    “Investigating the Composition of the Metal Dimer Site in Chabazite for
    Direct Methane-to-Methanol Conversion”
    J. Phys. Chem. C XXX, XXXX (2024) (DOI).

  226. R. Svensson and H. Grönbeck
    “Spontaneous Charge Separation at the Metal-Water Interface”
    ChemPhysChem XXX, XXXX (2024) (DOI).

  227. J.D. Bjerregaard, J. Han, D. Creaser, L. Olsson and H. Grönbeck
    “On the Interpretation of H2-TPR from Cu-CHA using First-Principles Calculations”
    J. Phys. Chem. C XXX, XXXX (2024) (DOI).

  228. Y. Feng, T.V.W. Janssens, P.N.R. Vennestrøm, J. Jansson, M. Skoglundh, H. Grönbeck
    “High-Temperature Reaction Mechanism of NH3-SCR over Cu-CHA:
    One or Two Copper Ions?”
    J. Phys. Chem. C XXX, XXXX (2024) (DOI).

Thesis

Photothermal Temperature and Displacement Calculations for Thin Film Systems
Master thesis at Freie Universität Berlin (Berlin 1991).

Molecular oxygen on copper clusters
Licentiate thesis at Göteborg University (Göteborg 1994).

On the structure of and bonding in metal clusters
PhD thesis at Göteborg University (Göteborg 1996).