List of Publications

 

1.      H. Öberg, Y. Nestsiarenka, A. Matsuda, J. Gladh, T. Hansson, L. G. M. Pettersson and H. Öström,

Adsorption and cyclotrimerization kinetics of C2H2 at a Cu(110) surface, J. Phys. Chem. C 116, 9550–9560 (2012).

 

2.      Ningdong Huang, Daniel Schlesinger, Dennis Nordlund, Congcong Huang, Tolek Tyliszczak, Thomas M. Weiss,

     Yves Acremann, Lars G. M. Pettersson, Anders Nilsson, Microscopic Probing of the Size Dependence in Hydrophobic

     Solvation, J. Chem. Phys. 136, 074507 (2012).

 

3.      K.T. Wikfeldt, L.G.M. Pettersson, and A. Nilsson, Liquid Water Structure from X-ray Spectroscopy and Simulations, International School of Physics "Enrico Fermi", Course CLXXVI - "Complex materials in physics and biology", in press.

 

4.      Takashi Tokushima, Yuka Horikawa, Hidemi Arai, Yoshihisa Harada, Osamu Takahashi, Lars G.M. Pettersson, Anders Nilsson, and Shik Shin, Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water; assignment of the local molecular orbital symmetry, J. Chem. Phys. 136, 044517 (2012).

 

5.      J. Gladh, H. Öberg, Jibiao Li, M. P. Ljungberg, A. Matsuda, H. Ogasawara, A. Nilsson, L. G. M. Pettersson, and H. Öström, “X-ray Emission Spectroscopy and Density Functional Study of CO/Fe(100)”, J. Chem. Phys. 136, 034702 (2012).

 

6.      Daniel Friebel, Daniel J. Miller, Christopher P. O’Grady, Toyli Anniyev, John Bargar, Uwe Bergmann, Hirohito Ogasawara, Kjartan Thor Wikfeldt, Lars G. M. Pettersson, Anders Nilsson, In situ x-ray probing reveals fingerprints of surface platinum oxide, Phys. Chem. Chem. Phys. 13, 262-266 (2011).

 

7.      M. P. Ljungberg, L. G. M. Pettersson, and A. Nilsson, Vibrational interference effects in x-ray emission of a model water dimer: implications for the interpretation of the liquid spectrum, J. Chem. Phys. 134, 044513 (2011).

 

8.      Iradwikanari Waluyo, Congcong Huang, Dennis Nordlund, Uwe Bergmann, Thomas M. Weiss, Lars G.M. Pettersson, and Anders Nilsson, The structure of water in the hydration shell of cations from x-ray Raman and small angle x-ray scattering measurements, J. Chem. Phys. 134, 064513 (2011).

 

9.      K. T. Wikfeldt, C. Huang, A. Nilsson and L. G. M. Pettersson, Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water, J. Chem. Phys. 134, 214506 (2011).

 

10.  Iradwikanari Waluyo, Congcong Huang, Dennis Nordlund, Thomas M. Weiss, Lars G.M. Pettersson, and Anders Nilsson, Increased fraction of low-density structures in aqueous solutions of fluoride, J. Chem. Phys. 134, 224507 (2011).

 

11.  M. P. Ljungberg, J. J. Mortensen, and L. G. M.  Pettersson, An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code, J. Electron Spec. Rel. Phen. 184, 427– 439 (2011).

 

12.  Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Lars G.M. Pettersson, Bengt I. Lundqvist, Karsten W. Jacobsen, Anders Nilsson and Jens K. Nørskov, Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like, J. Phys. Chem. B 115, 14149–14160 (2011).

 

13.  A. Nilsson and L. G. M. Pettersson, Perspective on the Structure of Liquid Water, Chem. Phys. 389, 1-34 (2011).

 

14.  Jianping Xiao, Agnieszka Kuc, Suman Pokhrel, Marco Schowalter, Satyan Porlapalli, Andreas Rosenauer, Thomas Frauenheim, Lutz Mädler, Lars G.M. Pettersson, Thomas Heine, Evidence for Fe2+ in Wurtzite coordination: iron doping stabilizes ZnO nanoparticles, SMALL, 7, 2879–2886 (2011).

 

15.  K. T. Wikfeldt, A. Nilsson and L. G. M. Pettersson, Spatially Inhomogeneous Bimodal Inherent Structure in Simulated Liquid Water, Phys. Chem. Chem. Phys. 13, 19918-19924 (2011). arXiv:1106.5038v1.

 

16.  N. Huang, D. Nordlund, C. Huang, U. Bergmann, T. M. Weiss, L. G. M. Pettersson, A. Nilsson, X-ray Raman scattering provides evidence for interfacial acetonitrile-water dipole interactions in aqueous solutions, J. Chem. Phys. 135, 164509 (2011).

 

17.  D. J. Miller, H. Öberg, S. Kaya, D. Friebel, H. Bluhm, T. Anniyev, H. Ogasawara, H. Sanchez Casalongue, L. G. M. Pettersson and A. Nilsson, Oxidation of Pt(111) under near-ambient conditions, Phys. Rev. Letters 107, 195502 (2011).

 

18.  Congcong Huang, K. T. Wikfeldt, D. Nordlund, U. Bergmann, T. McQueen, J. Sellberg, L. G. M. Pettersson and A. Nilsson, “Wide-Angle X-ray Diffraction and Molecular Dynamics Study of Medium-range Order in Ambient and Hot Water “, Phys. Chem. Chem. Phys. 13, 19997-20007 (2011), http://arxiv.org/abs/1107.4795

 

19.  A. Nilsson and L.G.M. Pettersson, Chemical Bonding on Metal Surfaces; Synergy between Theory and Experiment, pages 253-274, in Model Systems in Catalysis: From Single Crystals and Size-Selected Clusters to Supported Enzyme Mimics, edited by R.M. Rioux (Springer Science+Business Media, 2010).

 

20.  Mikael Leetmaa, Kjartan Thor Wikfeldt, and Lars G.M. Pettersson, SpecSwap-RMC: A novel reverse Monte Carlo approach using a discrete set of local configurations and pre-computed properties, J. Phys.: Cond. Mat. 22, 135001 (2010).

 

21.  T. Schiros, O. Takahashi, K.J. Andersson, H. Öström, L.G.M. Pettersson, A. Nilsson and H. Ogasawara, The Role of Substrate Electrons in the Wetting of a Metal Surface, J. Chem. Phys. 132, 094701 (2010).

 

22.  C. Huang, K. T. Wikfeldt, T. Tokushima, D. Nordlund, Y. Harada, U. Bergmann, M. Niebuhr, T. M. Weiss, Y. Horikawa, M. Leetmaa, M. P. Ljungberg, O. Takahashi, A. Lenz, L. Ojamäe, A. P. Lyubartsev, S. Shin, L. G. M. Pettersson and A. Nilsson, Reply to Soper et al. "Fluctuations in water around a bimodal distribution of local hydrogen bonded structural motifs", Proc. Natl. Acad. Sci. (USA) 107, E45 (2010).

 

23.  Kjartan Thor Wikfeldt, Mikael Leetmaa, Amber Mace, Anders Nilsson, and Lars G.M. Pettersson, Oxygen-oxygen correlations in liquid water; addressing the discrepancy between diffraction and EXAFS using a novel multiple –data set fitting technique, J. Chem. Phys. 132, 104513 (2010).

 

24.  M. Leetmaa, M. P. Ljungberg, A. Lyubartsev, A. Nilsson, and L. G. M. Pettersson, Theoretical Approximations to X-ray Absorption Spectroscopy of Liquid Water and Ice, J. Electron Spec. Rel. Phen. 177, 135-157 (2010).

 

25.  A. Nilsson, D. Nordlund, I. Waluyo, N. Huang, H. Ogasawara, S. Kaya, U. Bergmann, L.-Å. Näslund, H. Öström, Ph. Wernet, K. Andersson, T. Schiros and L. G. M. Pettersson, X-ray Absorption Spectroscopy and X-ray Raman Scattering of Water; An Experimental View, J. Electron Spec. Rel. Phen. 177, 99-129 (2010).

 

26.  Takashi Tokushima, Yoshihisa Harada, Yuka Horikawa, Osamu Takahashi, Yasunori Senba, Haruhiko Ohashi, Lars G.M. Pettersson, Anders Nilsson, and Shik Shin, High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs, J. Electron Spec. Rel. Phen. 177, 192-205 (2010).

 

27.  T. Schiros, K.J. Andersson,  L.G.M. Pettersson, A. Nilsson, and H. Ogasawara, Chemical bonding of water to metal surfaces studied with core-level spectroscopies, J. Electron Spec. Rel. Phen. 177, 85–98 (2010).

 

28.  T. Schiros, H. Ogasawara, K. Andersson, J. Ren, Sh. Meng, G. Karlberg, L-Å. Näslund, M. Odelius, A. Nilsson, and L.G.M. Pettersson, Cooperativity in surface- and hydrogen-bonding of water and hydroxyl at metal surfaces, J. Phys. Chem. C 114, 10240–10248 (2010).

 

29.  T. Anniyev, H. Ogasawara, M.P. Ljungberg, K. T. Wikfeldt, J. B. MacNaughton, L.-Å. Näslund, U. Bergmann, S. Koh, P. Strasser, L.G.M. Pettersson and A. Nilsson, Complementarity between high-energy photoelectron and L-edge spectroscopy for probing the electronic structure of 5d transition metal catalysts, Phys. Chem. Chem. Phys. 12, 5694-5700 (2010).

 

30.  R. Alonso Mori, E. Paris, G. Giuli, S.G. Eeckhout, M. Kavčič, M. Žitnik, K. Bučar, L.G.M. Pettersson, P. Glatzel, Sulfur-Metal Orbital Hybridization in Sulfur-Bearing Compounds Studied by X-ray Emission Spectroscopy, Inorganic Chemistry 49, 6468 (2010).

 

31.  A. Mijovilovich, L.G.M. Pettersson, F.M.F. de Groot and B.M. Weckhuysen, Functional groups and sulfur K-edge XANES spectra: Study of sulfides and disulfides, J. Phys. Chem. A 114, 9523-9528 (2010).

 

32.  Congcong Huang, T. M. Weiss, D. Nordlund, K. T. Wikfeldt, L. G. M. Pettersson and A. Nilsson, Increasing correlation length in bulk supercooled H2O, D2O and NaCl solution determined from small angle x-ray scattering, J. Chem. Phys. 133, 134504 (2010).

 

33.  D. J. Miller, H. Öberg, L.-Å. Näslund, T. Anniyev, H. Ogasawara, L. G. M. Pettersson and A. Nilsson, Low O2 Dissociation Barrier on Pt(111) due to Adsorbate-Adsorbate Interactions, J. Chem. Phys. 133, 224701 (2010).

 

34.  M. P. Ljungberg, A. Nilsson, and L. G. M. Pettersson, Semi-classical description of nuclear dynamics in x-ray emission of water, Phys. Rev. B 82, 245115 (2010).

 

35.  A. Mijovilovich, L.G.M. Pettersson, S. Mangold, M. Janousch, J. Susini, M. Salome, F.M.F. de Groot and B.M. Weckhuysen, The Interpretation of Sulfur K-edge XANES spectra: A case Study on Thiophene and Aliphatic Sulfur Compounds, J. Phys. Chem. A 113, 2750-2756 (2009).

 

36.  Mikael Leetmaa, Mathias Ljungberg, Anders Nilsson, and Lars G.M. Pettersson, X-ray Spectroscopy Calculations within Kohn-Sham DFT: Theory and Applications, in Computational methods in Catalysis and Materials Science, p. 221-264, Ed. R.A. van Santen, P. Sautet (Wiley-VCH, 2009).

 

37.  E. Damian-Risberg, F. Jalilehvand, B. Leung, L.G.M. Pettersson and M. Sandström, Theoretical and experimental sulfur K-edge X-ray absorption spectroscopic (XANES) study of cysteine, methionine, methionine sulfoxide and cystine, Dalton Transactions 3542-3558 (2009).

 

38.  Kjartan T. Wikfeldt, Mikael Leetmaa, Mathias P. Ljungberg, Anders Nilsson, and Lars G.M. Pettersson, On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data, J. Phys. Chem. B 113, 6246-6255 (2009).

 

39.  Mathias P. Ljungberg, A. P. Lyubartsev, Anders Nilsson, and Lars G.M. Pettersson, Assessing the E-field approximation to IR and Raman Spectra of Dilute HOD in D2O, J. Chem. Phys. 131, 034501 (2009).

 

40.  R. Alonso Mori, E. Paris, G. Giuli, S. Eeckhout, M. Kavcic, M. Zitnic, K. Bucar, L.G.M. Pettersson, and P. Glatzel, The electronic structure of Sulfur studied by X-ray absorption and emission spectroscopy, Analytical Chemistry 81, 6516-6525 (2009).

 

41.  Iradwikanari Waluyo, Dennis Nordlund, Uwe Bergmann, Lars G.M. Pettersson, and Anders Nilsson, Increased Fraction of Weakened Hydrogen Bonds of Water in AOT Reverse Micelles, J. Chem. Phys. 131, 031103 (2009).

 

42.  Congcong Huang, K. T. Wikfeldt, T. Tokushima, D. Nordlund, Y. Harada, U. Bergmann, M. Niebuhr, T. M. Weiss, Y. Horikawa, M. Leetmaa, M. P. Ljungberg, O. Takahashi, A. Lenz, L. Ojamäe, A. P. Lyubartsev, S. Shin, L. G. M. Pettersson and A. Nilsson, The Inhomogeneous Structure of Water at Ambient Conditions, Proc. Natl. Acad. Sci. (USA) 106, 15214–15218 (2009).

 

43.  D. Nordlund, H. Ogasawara, K.J. Andersson, M. Tatarkhanov, M. Salmerón, L. G. M. Pettersson and A. Nilsson, Sensitivity of X-ray Absorption Spectroscopy to Hydrogen Bond Topology, Phys. Rev. B 80, 233404 (2009).

 

44.  Anders Nilsson and Lars G.M. Pettersson, Adsorbate Electronic Structure and Bonding on Metal Surfaces, in Chemical Bonding at Surfaces and Interfaces, A. Nilsson, L.G.M. Pettersson and J.K. Nørskov, Eds. (Elsevier, Amsterdam, 2008), p57-142.

 

45.  Klas Andersson, Guido Ketteler, Hendrik Bluhm, Susumu Yamamoto, Hirohito Ogasawara, Lars G. M. Pettersson, Miquel Salmerón, and Anders Nilsson, Auto-catalytic water dissociation on Cu(110) at near ambient conditions, J. Am. Chem. Soc. 130, 2793 (2008).

 

46.  I. Waluyo, D. Nordlund, L.-Å. Näslund, H. Ogasawara, L.G.M. Pettersson, A. Nilsson, Spectroscopic evidence for the formation of 3-D crystallites during isothermal heating of amorphous ice on Pt(111), Surface Science 602, 2004 (2008).

 

47.  Takashi Tokushima, Yoshihisa Harada, Osamu Takahashi, Yasunori Senba, Haruhiko Ohashi, Lars G.M. Pettersson, Anders Nilsson, and Shik Shin, High Resolution X-ray Emission Spectroscopy of Liquid Water: The Observation of Two Structural Motifs, Chem. Phys. Letters 460, 387-400 (2008); FRONTIERS paper (cover).

 

48.  D. Nordlund, M. Odelius, H. Bluhm, H. Ogasawara, L.G.M. Pettersson, and A. Nilsson, Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory, Chem. Phys. Letters 460, 86-92 (2008).

 

49.  L. G. M. Pettersson, T. Tokushima, Y. Harada, O. Takahashi, S. Shin and A. Nilsson, Comment on “Isotope and Temperature Effects in Liquid Water Probed by X-ray Absorption and Resonant X-ray Emission Spectroscopy”, Phys. Rev. Letters 100, 249801 (2008).

 

50.  Mikael Leetmaa, Kjartan Thor Wikfeldt, Mathias P. Ljungberg, Michael Odelius, Jan Swenson, Anders Nilsson, and Lars G.M. Pettersson, Diffraction and IR/Raman Data do not Prove Tetrahedral Water, J. Chem. Phys. 129, 084502 (2008).

 

51.  M. Tatarkhanov, E. Fomin, M. Salmerón, K. Andersson, H. Ogasawara, L.G.M. Pettersson, A. Nilsson, J.I. Cerdá, The structure of mixed H2O/OH monolayer films on Ru(0001), J. Chem. Phys. 129, 154109 (2008).

 

52.  Susumu Yamamoto, Klas Andersson, Hendrik Bluhm, Guido Ketteler, David E. Starr, Theanne Schiros, Hirohito Ogasawara, Lars G. M. Pettersson, Miquel Salmerón, and Anders Nilsson, Hydroxyl Induced Wetting of Metals by Water at Near Ambient Conditions, J. Phys. Chem. C 111, 7848 (2007).

 

53.  U. Bergmann, D. Nordlund, Ph. Wernet, M. Odelius, L. G. M. Pettersson, A. Nilsson, Isotope Effects in Liquid Water probed by X-ray Raman Spectroscopy, Phys. Rev. B 76, 024202 (2007).

 

54.  Emiliana Damian Risberg, Lars Eriksson, János Mink, Lars G. M. Pettersson, Mikhail Yu. Skripkin and Magnus Sandström, Sulfur X-ray absorption and vibrational spectroscopic study of sulfite, sulfur dioxide and sulfonate solutions and the substituted sulfonate ions X3CSO3 - (X=H, Cl, F), Inorg. Chem. 46, 8332-8348 (2007).

55.  Klas Andersson, Guido Ketteler, Hendrik Bluhm, Susumu Yamamoto, Hirohito Ogasawara, Lars G. M. Pettersson, Miquel Salmerón, Anders Nilsson, Bridging the Pressure Gap in Water and Hydroxyl Chemistry on Metal Surfaces: the Cu(110) case, J. Phys. Chem. C 111, 14493-14499 (2007).

 

56.  T. Schiros, L.-Å. Näslund, K. Andersson, J. Gyllenpalm, G.S. Karlberg, M. Odelius, H. Ogasawara, L.G.M. Pettersson and A. Nilsson, Structure and bonding of water-hydroxyl mixed phase on Pt(111), J. Phys. Chem. C 111, 15003-15012 (2007).

 

57.  H. Öström, H. Ogasawara, L.-Å. Näslund, K. Andersson, L.G.M. Pettersson and A. Nilsson, Geometric and electronic structure of methane adsorbed on a Pt surface, J. Chem. Phys. 127, 144702  (2007).

 

58.  D. Nordlund, H. Ogasawara, H. Bluhm, O. Takahashi, M. Odelius, M. Nagasono, L.G.M. Pettersson, and A. Nilsson, Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales, Phys. Rev. Letters 99, 217406 (2007).

 

59.  M. Nyberg, L. Triguero, A. Bassan, L.G.M. Pettersson, A. Föhlisch, and A. Nilsson, Bonding in Metal-Carbonyls: A Comparison with Experiment and Calculations on Adsorbed CO, J. Mol. Struc. (THEOCHEM) 762, 123-132 (2006).

 

60.  M. Odelius, M. Cavalleri, A. Nilsson and L.G.M. Pettersson, The X-ray Absorption Spectrum of Liquid Water from Molecular Dynamics Simulations: Asymmetric Model, Phys. Rev. B. 73, 024205 (2006).

 

61.  Osamu Takahashi, Michael Odelius, Dennis Nordlund, Anders Nilsson, and Lars G. M. Pettersson, Auger Decay Calculations with Core-hole Excited State Molecular Dynamics Simulations of Water, J. Chem. Phys. 124, 064307 (2006).

 

62.  M. Hakala, K. Nygård, S. Manninen, L.G.M. Pettersson, K. Hämäläinen, Intra- and intermolecular effects in the Compton profile of water, Phys. Rev. B 73, 035432 (2006).

 

63.  O. Takahashi, K. Tabayashi, Shin-ichi Wada, R. Sumii, K. Tanaka, M. Odelius, and L. G. M. Pettersson, Theoretical Study of ion desorption from PMMA and PiPAc thin films, J. Chem. Phys. 124, 124901 (2006).

 

64.  E. Melero García, A. Kivimäki, J. Álvarez Ruiz, M. Coreno, M. de Simone, L.G.M. Pettersson, K.C. Prince, and R. Richter, Excited hydrogen atom emission after core excitation of water vapor, Phys. Rev. Letters 96, 063003 (2006).

 

65.  H. Öström, H. Ogasawara, L.-Å Näslund, L.G.M. Pettersson and A. Nilsson, Physisorption-induced C-H bond elongation in methane, Phys. Rev. Letters 96, 146104 (2006).

 

66.  Matteo Cavalleri, Lars-Åke Näslund, David C. Edwards, Philippe Wernet, Hirohito Ogasawara, Satish Myneni, Lars Ojamäe, Michael Odelius, Anders Nilsson, and Lars G.M. Pettersson, The local structure of protonated water from X-ray absorption and Density Functional Theory, J. Chem. Phys. 124, 194508 (2006)

 

67.  Gordon E. Brown, Jr., Anders Nilsson, Alfred M. Spormann, William P. Addiego, Karim Benzerara, Uwe Bergmann, Hendrik Bluhm, Bryan A. Brown, Georges Calas, Anne M. Chaka, Brent R. Constantz, Francois Farges, Scott E. Fendorf, Andrea L. Foster, Farid Juillot, Guillaume Morin, Satish C.B. Myneni, Lars G.M. Pettersson,  Kevin M. Rosso, James J. Rytuba, Miquel Salmerón, Jennifer Saltzman, Michael Toney, Thomas P. Trainor, and Tae-Hyun Yoon, The Stanford Environmental Molecular Science Institute – A Focus on Chemical and Microbial Processes at Environmental Interfaces, The Geochemical News 128, 7 (2006).

 

68.  M. Hakala, K. Nygård, S. Manninen, S. Huotari, T. Buslaps, A. Nilsson, L.G.M. Pettersson and K. Hämäläinen, Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering, J. Chem. Phys. 125, 084504 (2006).

 

69.  T. Schiros, H. Ogasawara, O. Takahashi, H. Öström, K. Andersson, L.G.M. Pettersson, A. Nilsson, S. Haq, and A. Hodgson, Structure of water adsorbed on Cu(110): H-up, H-down, or both?, Chem. Phys. Letters 429, 415 (2006).

 

70.  K. Nygård,  M. Hakala, S. Manninen, A. Andrejczuk, M. Itou, Y. Sakurai, L.G.M. Pettersson, and K. Hämäläinen, Compton scattering study of water versus ice Ih: intra- and intermolecular structure, Phys. Rev. E 74, 031503 (2006).

 

71.  M. Leetmaa, M. Ljungberg, H. Ogasawara, M. Odelius, L.-Å. Näslund, A. Nilsson and L.G.M. Pettersson, Are Recent Water Models Obtained by Fitting Diffraction Data Consistent with IR/Raman and X-ray Absorption Spectra?, J. Chem. Phys. 125, 244510 (2006).

 

72.  E. Damian, A. Molla-Abbassi, F. Jalilehvand, L.G.M. Pettersson and M. Sandström, Sulfur K-Edge X-Ray Absorption Spectra for Dimethyl Sulfoxide in the Solvated Thallium(III), Indium(III), Gallium(III) and Aluminum(III) Ions, Phys. Scripta T115, 1077-1079 (2005).

 

73.  O. Takahashi, M. Joyabu, M. Mitani, K. Saito,Y. Senba, H. Yoshida, A. Hiraya and L.G.M. Pettersson, Studies of the X-ray Absorption Spectra of Some Methylcyano Esters, J. El. Spec. Rel. Phen.142, 113-119 (2005).

 

74.  K.R. Wilson, M. Cavalleri, B.S. Rude, R.D. Schaller, T. Catalano, A. Nilsson, R.J. Saykally, and L.G.M. Pettersson, X-ray Absorption Spectroscopy of Liquid Methanol Microjets: Bulk Electronic Structure and Hydrogen Bonding Network, J. Phys. Chem. B 109, 10194 – 10203 (2005).

 

75.  A. Nilsson, L. G. M. Pettersson, B. Hammer, T. Bligaard, C. H. Christensen and J. K. Nørskov, The Electronic Structure Effect in Heterogeneous Catalysis, Catal. Letters 100, 111 (2005).

 

76.  A. Nilsson, H. Ogasawara, M. Cavalleri, D. Nordlund, M. Nyberg, Ph. Wernet and L. G. M. Pettersson, The Hydrogen Bond in Ice Probed by Soft X-ray Spectroscopy and Density Functional Theory, J. Chem. Phys. 122, 154505 (2005).

 

77.  A. Nilsson, Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L.-Å. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel and L. G. M. Pettersson, Comment on “Energetics of Hydrogen Bond Network Rearrangements in Liquid Water”, Science 308, 793a (2005).

 

78.  K. Andersson, A. Gómez, C. Glover, D. Nordlund, H. Öström, T. Schiros, O. Takahashi, H. Ogasawara, L.G.M Pettersson and A. Nilsson, Molecularly Intact and Dissociative Adsorption of Water on Clean Cu(110): A Comparison with the Water/Ru(001) system, Surf. Sci. Letters 585, L183-L189 (2005).

 

79.  Lars-Åke Näslund, David C. Edwards, Uwe Bergmann, Philippe Wernet, Hirohito Ogasawara, L.G.M Pettersson, Satish Myneni and Anders Nilsson, X-ray Absorption Spectroscopy study of the hydrogen bond network in the bulk water of aqueous solutions, J. Phys. Chem. A 109, 5995-6002 (2005).

 

80.  M. Odelius, H. Ogasawara, D. Nordlund, O. Fuchs, L. Weinhardt, F. Maier, E. Umbach, C. Heske, Y. Zubavicus, M. Grunze, J. Denlinger, L.G.M. Pettersson and A. Nilsson, Ultrafast dissociation dynamics in water probed by x-ray emission spectroscopy, Phys. Rev. Letters 94, 227401 (2005).

 

81.  L.Å. Näslund, J. Lüning, Y. Ufuktepe, H. Ogasawara, Ph. Wernet, U. Bergmann, L. G. M. Pettersson and A. Nilsson, X-ray absorption spectroscopy measurements of liquid water, J. Phys. Chem. B 109, 13835-13839 (2005).

 

82.  Morten B. Jensen, Lars G. M. Pettersson, Ole Swang, and Unni Olsbye, CO2 Sorption on Different Sites on MgO and CaO Surfaces: A Comparative Quantum Chemical Cluster Study, J. Phys. Chem. B 109, 16774 (2005).

 

83.  M. Cavalleri, D. Nordlund, M. Odelius, A. Nilsson, and L.G.M. Pettersson, Half or full core-hole in Density Functional Theory X-ray absorption spectrum calculations of water?, Phys. Chem. Chem. Phys. 7, 2854 – 2858 (2005).

 

84.  Ph. Wernet, D. Testemale, J.-L. Hazemann, R. Argoud, P. Glatzel, L.G.M. Pettersson, A.  Nilsson and U. Bergmann, Spectroscopic characterization of microscopic hydrogen bonding disparities in supercritical water, J. Chem. Phys. 123, 154503 (2005).

 

85.  Ph. Wernet, D. Nordlund, U. Bergmann, H. Ogasawara, M. Cavalleri, L.Å. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, M. Odelius, L.G.M. Pettersson, and A.  Nilsson, The structure of the first coordination shell in liquid water, Science 304, 995-999 (2004). (Science Top Ten Breakthroughs 2004, Science 306, 2013-2017 (2004)).

 

86.  H. Öström, A. Föhlisch, M. Nyberg, M. Weinelt, C. Heske, L.G.M. Pettersson and A. Nilsson, Ethylene on Cu(110) and Ni(110): Electronic structure and bonding derived from X-ray spectroscopy and Theory, Surf. Sci. 559, 85-99 (2004).

 

87.  D. Nordlund,  H. Ogasawara, Ph. Wernet, M. Nyberg, M. Odelius, L.G.M. Pettersson, and A. Nilsson, Surface structure of thin ice films, Chem. Phys. Letters 395, 161-165 (2004).

 

88.  A. Nilsson and L.G.M. Pettersson, Chemical Bonding on Surfaces Probed by X-ray Emission Spectroscopy and Density Functional Theory, Surf. Sci. Rep. 55, 49-167 (2004).

 

89.  H. Öström, D. Nordlund, H. Ogasawara, K. Weiss, L. Triguero, L.G.M. Pettersson and A. Nilsson, Geometric structure and chemical bonding of acetylene adsorbed on Cu(110), Surf. Sci. 565 (2-3), 206-222 (2004).

 

90.  K. Andersson, M. Nyberg, H. Ogasawara, D. Nordlund, T. Kendelewicz, C.S. Doyle, G.E. Brown, Jr, L.G.M. Pettersson and A. Nilsson, Experimental and Theoretical Characterization of the Structure of Defects at the Pyrite FeS2 (100) Surface, Phys. Rev. B 70, 195404 (2004).

 

91.  M. Cavalleri, M. Odelius, A. Nilsson and L.G.M. Pettersson, Core Level X-ray Absorption Spectra within a Car-Parrinello Molecular Dynamics Framework, J. Chem. Phys. 121, 10065-10075 (2004).

 

92.  B. Brena, D. Nordlund, M. Odelius, H. Ogasawara, A. Nilsson and L.G.M. Pettersson, Ultra-fast Molecular Dissociation of Water in Ice, Phys. Rev. Letters 93, 148302 (2004).

 

93.  M. Hakala, S. Huotari, K. Hämäläinen, Ph. Wernet, A. Nilsson, S. Manninen and L.G.M. Pettersson, Compton profiles for water and mixed water-neon clusters: measure of coordination, Phys. Rev. B 70, 125413 (2004).

 

94.  O. Takahashi and L.G.M. Pettersson, Functional Dependence of Core-Excitation Energies, J. Chem. Phys. 121, 10339-10345 (2004).

 

95.  K. Andersson, A. Nikitin, L.G.M. Pettersson, A. Nilsson and H. Ogasawara, Water dissociation on Ru(001): An activated process, Phys. Rev. Letters 93, 196101 (2004).

 

96.  J.-L. Pascual and L.G.M. Pettersson, Cluster Modelling of O(1s) Core Excitons at the (100) Surface of Alkaline Earth Oxides, Mol. Phys. 101, 255-265 (2003).

 

97.  S. Trasobares, C. Kolczewski, R. Räty, N. Borglund, A. Bassan, G. Hug, C. Colliex, S. Csillag and L.G.M. Pettersson, Monitoring the Decomposition of Melamine in the Solid Phase by Electron Energy Loss Chronospectroscopy, J. Phys. Chem. A 107, 228-235 (2003).

 

98.  H. Öström, L. Triguero, K. Weiss, H. Ogasawara, M.G. Garnier, D. Nordlund, M. Nyberg, L.G.M. Pettersson and A. Nilsson, Orbital rehybridization in n-octane adsorbed on Cu(110), J. Chem. Phys. 118, 3782-3789 (2003).

 

99.  K. Weiss, H. Öström, L. Triguero, H. Ogasawara, M.G. Garnier, L.G.M. Pettersson and A. Nilsson, XPS and XAS investigation of condensed and adsorbed n-octane on a Cu(110) surface, J. El. Spec. Rel. Phen. 128, 179-191 (2003).

 

100.        Elly J. Karlsen and Lars G.M. Pettersson, Theoretical Study on the Decomposition Reactions of N2O with O-, O2- and O3-, J. Phys. Chem. A 107, 1641-1646 (2003).

 

101.        Elly J. Karlsen, Martin A. Nygren and Lars G.M. Pettersson, Comparative Study on the Structures and Energetics of NOx, SOx and COx on Alkaline-earth Metal Oxides, J. Phys. Chem. B 107, 7795-7802 (2003).

 

102.        H. Öström, L. Triguero, M. Nyberg, H. Ogasawara, L.G.M. Pettersson and A. Nilsson, Bonding of saturated hydrocarbons to metal surfaces, Phys. Rev. Letters 91,  046102 (2003).

 

103.        Lars-Åke Näslund, Matteo Cavalleri, Hirohito Ogasawara, Anders Nilsson, Lars G.M. Pettersson, Philippe Wernet, David C. Edwards, Magnus Sandström, and Satish Myneni, Direct evidence of orbital mixing between water and solvated transition metal ions: An oxygen 1s XAS and DFT study of aqueous systems, J. Phys. Chem. A, 107, 6869-6876 (2003).

 

104.        M. Nyberg, M. Odelius, A. Nilsson and L.G.M. Pettersson, Hydrogen bonding between adsorbed glycine molecules on Cu(110), J. Chem. Phys. 119, 12577-12585 (2003).

 

105.        H. Ogasawara, B. Brena, D. Nordlund, M. Nyberg, A. Pelmenschikov, L.G.M. Pettersson, and A. Nilsson, Structure and Bonding of Water on Pt(111), Phys. Rev. Letters 89, 276102 (2002); Physical Review Focus, December 31, 2002; Editor’s Choice, Science 299, 475 (2003); Highlight Angewandte Chemie 42, 3458-3460 (2003).

 

106.        S. Myneni, Y. Luo, L.Å. Näslund, M. Cavalleri, L. Ojamäe, H. Ogasawara, A. Pelmenschikov, Ph. Wernet, P. Väterlein, C. Heske, Z. Hussain, L.G.M. Pettersson and A. Nilsson, Spectroscopic probing of local hydrogen bonding structures in liquid water, J Phys: Condens. Mat. 14, L213-L219 (2002) (Editor’s Choice, Science, 295 (2002) 1975).

 

107.        K.R. Wilson, M.   Cavalleri, B.S. Rude, R.D. Schaller, A. Nilsson, L.G.M. Pettersson, N. Goldman, T. Catalano, J.D. Bozek, R.J. Saykally, Characterization of hydrogen bond acceptor molecules at the water surface using near-edge x-ray absorption fine-structure spectroscopy and density functional theory, J. Phys.: Condens. Mat. 14, L221-L226 (2002) (Editor’s Choice, Science, 295 (2002) 1975)

 

108.        E.J. Karlsen and L.G.M. Pettersson, N2O decomposition over BaO: Including effects of coverage, J. Phys. Chem. B, 106, 5719-5721 (2002).

 

109.        E.J. Karlsen, M.A. Nygren and L.G.M. Pettersson, Theoretical study on the decomposition of N2O over rocksalt metal-oxides: MgO-BaO,  J. Phys. Chem. A 106, 7868-7875 (2002).

 

110.        M. Cavalleri, H. Ogasawara, L. G. M. Pettersson and A. Nilsson, The interpretation of X-ray absorption spectra in water and ice, Chem. Phys. Letters 364, 363-370 (2002).

 

111.        U. Bergmann, Ph. Wernet, P. Glatzel, M. Cavalleri, L. G. M. Pettersson, M. Odelius, P.-C. Lin, A. Nilsson, and S. P. Cramer, Oxygen K-edge Spectroscopy of Liquid Water and Ice: Implications on Local Structure Models, Phys. Rev. B 66, 092107 (2002).

 

112.        Lars G.M. Pettersson, Anders Nilsson, Satish Myneni,Yi Luo, Mats Nyberg, Matteo Cavalleri, Lars Ojamäe, Lars-Åke Näslund, Hirohito Ogasawara, Michael Odelius and Alexander Pelmenschikov, Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort, J. Synchrotron Rad. 8, 136 (2001).

 

113.        C. Kolczewski, R. Püttner, O. Plashkevych, H. Ågren, V. Staemmler, M. Martins, G. Snell, A.S. Schlachter, M. Sant'anna, G. Kaindl and L.G.M. Pettersson, Detailed Study of pyridine at the C 1s and N 1s ionization thresholds: The influence of the vibrational fine structure, J. Chem. Phys. 115, 6426-6437 (2001).

 

114.        A. Pelmenschikov, J. Leszczynski and L.G.M. Pettersson, Mechanism of Dissolution of Neutral Silica Surfaces: Including Effect of Self-Healing, J. Phys. Chem. A 105, 9528-9532 (2001).

 

115.        A. Nilsson, J. Hasselström, A. Föhlisch, O. Karis, L.G.M. Pettersson, M. Nyberg and L. Triguero, Probing Chemical Bonding in Adsorbates using X-ray Emission Spectroscopy, J. Electron Spec. Rel. Phen. 110-111, 15 (2000).

 

116.        A. Föhlisch, J. Hasselström, P. Bennich, N. Wassdahl, O. Karis, A. Nilsson, L. Triguero, M. Nyberg and L.G.M Pettersson, The Ground State Picture of X-Ray Emission Spectroscopy on Adsorbates: CO adsorbed on Cu(100), Phys. Rev. B 61, 16229 (2000).

 

117.        J. Hasselström, O. Karis, M. Nyberg, L.G.M. Pettersson, M. Weinelt, N. Wassdahl and A. Nilsson, The bonding and electronic structure changes upon adsorption of important functional groups: Glycine on copper, J. Phys. Chem. B, 104, 11480 (2000)

 

118.        O. Plashkevych, H. Ågren, L. Karlsson and L.G.M. Pettersson, Calculations of valence electron binding energies using Kohn-Sham theory and transition potentials, J. Electron Spec. Rel. Phen. 106, 51 (2000).

 

119.        M. Nyberg, J. Hasselström, O. Karis, N. Wassdahl, M. Weinelt, A. Nilsson, L.G.M. Pettersson, The electronic structure and surface chemistry  of glycine adsorbed on Cu(110), J. Chem. Phys. 112, 5420 (2000).

 

120.        L. Triguero, A. Föhlisch, P. Väterlein, J. Hasselström, M. Weinelt, L.G.M. Pettersson, Y. Luo, H. Ågren and A. Nilsson, Direct Experimental Measurement of Donation/Backdonation in Unsaturated Hydrocarbon Bonding to Metals, J. Am. Chem. Soc. 122, 12310 (2000).

 

121.        A. Föhlisch, P. Bennich, J. Hasselström, O. Karis, A. Nilsson, M. Nyberg, L. Triguero and L.G.M. Pettersson, The bonding of CO to Metal Surfaces, J. Chem. Phys. 112, 1946 (2000).

 

122.        O. Karis, J. Hasselström, N. Wassdahl, M. Weinelt, A. Nilsson, M. Nyberg, L.G.M. Pettersson, J. Stöhr and M.G. Samant, The bonding of simple carboxylic acids on Cu(110), J. Chem. Phys. 112, 8146 (2000).

 

123.        A. Föhlisch, M. Nyberg, J. Hasselström, O. Karis, L.G.M. Pettersson and A. Nilsson, How CO adsorbs in different sites, Phys. Rev. Letters 85, 3309 (2000).

 

124.        A.G. Pelmenschikov, H. Strandh, L.G.M. Pettersson and J.R. Leszczynski, Lattice Resistance to Dissolution of Si-O-Si Bonds of Silicate Minerals: Ab Initio Calculations of Cluster Models of b-Cristabolite Surfaces, J. Phys. Chem. B, 104, 5779 (2000).

 

125.        A. Pelmenschikov, G. Morosi, A. Gamba, S. Coluccia, G. Martra and L.G.M. Pettersson, Can the Three-coordinated Mg site of MgO Accommodate more than one CO Molecule?, J. Phys. Chem. B, 104, 11497 (2000).

 

126.        L. Triguero, Y. Luo, L.G.M. Pettersson, H. Ågren, P. Väterlein, M. Weinelt, A. Föhlisch, J. Hasselström, O. Karis and A. Nilsson, Resonant soft X-ray emission spectroscopy of surface adsorbates: Theory, computations and measurements of ethylene and benzene on Cu(110), Phys. Rev. B 59, 5189 (1999).

 

127.        J. Hasselström, A. Föhlisch, O. Karis, M. Weinelt, N. Wassdahl, A. Nilsson, M. Nyberg, L.G.M. Pettersson, M.G. Samant and J. Stöhr, Ammonia adsorbed on Cu(110): An angle resolved X-ray emission and ab initio study, J. Chem. Phys. 110, 4880 (1999).

 

128.        Li Yang, Hans Ågren, Lars G.M. Pettersson, Jinghua Guo, Conny Såthe, Alexander Fölisch, Anders Nilsson, and Joseph Nordgren, Core electron spectroscopy of chromium hexacarbonyl. A comparative theoretical and experimental study, Physica Scripta 59, 138 (1999).

 

129.        Stefano de Carolis, José Luis Pascual, Lars G.M. Pettersson, Micael Baudin, Mark Wójcik, Kersti Hermansson, Anders Palmqvist and Mamoun Mohammed, Structure and Electronic Properties of Ca-doped CeO2: An Experimental and Theoretical Study, J. Phys. Chem. B 103, 7627 (1999).

 

130.        F. Illas, G. Pacchioni, A. Pelmenschikov, L.G.M. Pettersson, C. Pisani, R. Dovesi, K.M. Neymann and N. Rösch, Comment on First principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) by L. Chen, R. Wu, N. Kioussis, and Q. Zhang, Chem. Phys. Lett. 290, 255-260 (1998), Chem. Phys. Letters 306, 202 (1999).

 

131.        L. Triguero, O. Plashkevytch, L.G.M. Pettersson and H. Ågren, Separate state versus transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shifts, J. El. Spec. Rel. Phen. 104, 195 (1999).

 

132.        M. Nyberg, Y. Luo, L. Triguero, L.G.M. Pettersson and H. Ågren, Core-hole effects in the X-ray absorption spectra of fullerenes, Phys. Rev. B 60, 7956 (1999).

 

133.        Y. Mochizuki, H. Ågren, L.G.M. Pettersson and V. Carravetta, A theoretical investigation of sulphur K-shell X-ray absorption of cysteine, Chem. Phys. Letters 309, 241 (1999).

 

134.        M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, M. Stichler, D. Menzel, W. Wurth, L.G.M. Pettersson and A. Nilsson, Interpretation of X-ray Emission Spectra: NO adsorbed on Ru(001), J. Chem. Phys. 111, 4704 (1999).

 

135.        L.G.M. Pettersson, T. Hatsui, and N. Kosugi, Ni 2p-3d photoabsorption and strong charge transfer satellites in divalent Ni complexes with molecular ligands. Evaluation of p-backdonation based on the DFT approach, Chem. Phys. Letters, 311, 299 (1999).

 

136.        L. Triguero, S. de Carolis, M. Baudin, M. Wójcik, K. Hermansson, M.A. Nygren and L.G.M. Pettersson, Metal Oxides: O(2-) Chemistry and Dynamical Effects on Oxide Reactivity, Faraday Discussion 114, 351 (1999); General discussion.

 

137.        L. Triguero and L.G.M. Pettersson, Molecular Orbital and Density Functional Approaches to the Calculation of X-ray Absorption/Emission Spectra of Nitrogen Atom Adsorbed on Cu(100), Surf. Sci. 398, 70 (1998).

 

138.        P. Bennich, A. Nilsson, T. Wiell, O. Karis, M. Weinelt, N. Wassdahl, M. Nyberg, L.G.M. Pettersson, J. Stöhr and M. Samant, The nature of the surface chemical bond in N2 on Ni(100) studied by X-ray emission spectroscopy and ab initio calculations, Phys. Rev. B 57, 9274 (1998).

 

139.        C. Focsa, M. Bencheikh and L.G.M. Pettersson, The electronic structure of TiCl: ligand field versus density functional calculations, J. Phys. B 31, 2857 (1998).

 

140.        J. Hasselström, O. Karis, M. Weinelt, N. Wassdahl, A. Nilsson, M. Nyberg, L.G.M. Pettersson, M.G. Samant and J. Stöhr, The adsorption structure of glycine adsorbed on Cu(110); Comparison to acetate/Cu(110), Surf. Sci. 407, 221 (1998).

 

141.        L. Triguero, L.G.M. Pettersson, B. Minaev and H. Ågren, Spin Uncoupling in Surface Chemisorption of Unsaturated Hydrocarbons, J. Chem. Phys. 108, 1193 (1998).

 

142.        L.G.M. Pettersson, H. Ågren, Y. Luo, L. Triguero, Benzene Adsorbed on Cu(110): Theoretical X-ray Absorption, Emission and Shake Calculations, Surf. Sci. 408, 1 (1998).

 

143.        L. Triguero, L.G.M. Pettersson and H. Ågren, Calculations of Near-Edge X-ray Absorption Spectra of Gas Phase and Chemisorbed Molecules by means of Density Functional and Transition Potential Theory, Phys. Rev. B 58, 8097 (1998).

 

144.        M.-H. Schaffner, F. Patthey, W.-D. Schneider and L.G.M. Pettersson, Electron Energy Loss Spectroscopy (EELS) of Thermally Evaporated Cu and Small Size-selected Cu Clusters Deposited on MgO(100)/Mo(100), Surface Science 402/404, 450 (1998).

 

145.        L. Triguero, L.G.M. Pettersson and H. Ågren, Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means of Density Functional Theory, J. Phys. Chem. A, 102, 10599 (1998).

 

146.        L.G.M. Pettersson, H. Ågren, B.L. Schürmann, A. Lippitz and W.E.S. Unger, Assembly and decomposition of building blocks to analyze polymer NEXAFS spectra, Int. J. Quantum Chem. 63, 749 (1997).

 

147.        H. Strandh, L.G.M. Pettersson, L. Sjöberg and U. Wahlgren, Quantum Chemical Studies of the Effect on Silicate Mineral Dissolution Rates by Adsorption of Alkali Metals, Geochimica and Cosmochimica Acta 61, 2577 (1997).

 

148.        Li Yang, Hans Ågren, Lars G.M. Pettersson and Vincenzo Carravetta, On the initial and final state rules for predicting near-edge X-ray absorption intensities, J. Electron Spect. and Related Phen. 83, 209 (1997).

 

149.        José-Luis Pascual and Lars G.M. Pettersson, Electrostatic Potential from Embedded Clusters, Chem. Phys. Letters 270, 351 (1997).

 

150.        Lars G.M. Pettersson, Martin A. Nygren, Mats Nyberg and José-Luis Pascual, Theoretical Modelling of Chemisorption and Reactions on Metal-Oxide Surfaces, in G. Pacchioni and R.M. Lambert, Editors: Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis, Kluwer Academic Publishers, Dordrecht, Holland (1997).

 

151.        L. Yang, O. Plachkevytch, H. Ågren and L.G.M. Pettersson, Calculations of NEXAFS spectra of substituted benzenes, J. Phys. IV France 7, C2-217 (1997).

 

152.        H. Ågren, L.G.M. Pettersson, V. Carravetta, Y. Luo, L. Yang and O. Vahtras, Self-Consistent field calculations of X-ray emission spectra of surface adsorbates and polymers, J. Phys. IV France 7, C2-515 (1997).

 

153.        V. Carravetta, L. Yang, O. Vahtras, H. Ågren and L.G.M. Pettersson, Ab-initio static exchange calculations of shake-up spectra of molecules and surface adsorbates, J. Phys. IV France 7, C2-519 (1997).

 

154.        H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson, Direct SCF - Direct Static Exchange Calculations of Electronic Spectra, Theoretical Chemistry Accounts 97, 14 (1997).

 

155.        J.-L. Pascual, L.G.M. Pettersson and H. Ågren, A Theoretical Study of the UPS Spectra of Carbonyl Systems: CO, Cr(CO)6 and CO/Cu(100), Phys Rev B 56, 7716 (1997).

 

156.        O. Plashkevytch, L. Yang, O. Vahtras, H. Ågren and L.G.M. Pettersson, Substituted benzenes as building blocks in NEXAFS, Chem. Phys. 222, 125 (1997).

 

157.        M. Schönnenbeck, D. Cappus, J. Klinkmann, H.-J. Freund, L.G.M. Pettersson, and P.S. Bagus, Adsorption of CO and NO on NiO and CoO: a comparison, Surface Science 347, 337 (1996).

 

158.        M.A. Nygren, L.G.M. Pettersson, A. Freitag, V. Staemmler, D.H. Gay and A.L. Rohl, Theoretical Models of the Polar Cu2O(100) Cu+-terminated Surface, J. Phys. Chem. 100, 294 (1996).

 

159.        Martin A. Nygren and Lars G.M. Pettersson, H2O interaction with the polar Cu2O(100) surface: A theoretical study, J. Phys. Chem. 100, 1874 (1996).

 

160.        Vincenzo Carravetta, Lars G.M. Pettersson, Olav Vahtras and Hans Ågren, Self-consistent Field Calculations of X-ray Emission Spectra of Surface Adsorbates: CO/Cu(100), Surf. Sci. 369, 146 (1996).

 

161.        Lars G.M. Pettersson, Hans Ågren, Olav Vahtras and Vincenzo Carravetta, Cluster Modelling of Core Electron Photoabsorption of CO Adsorbed on Cu(100), Surf. Sci. 365, 581 (1996).

 

162.        Hans Ågren, Vincenzo Carravetta, Lars G.M. Pettersson and Olav Vahtras, Static Exchange and Cluster Modelling of Core Electron Shake-up Spectra of Surface Adsorbates: CO/Cu(100), Phys. Rev. B 53, 16074 (1996).

 

163.        Mats Nyberg, Martin A. Nygren, Lars G.M. Pettersson, David H. Gay and Andrew Rohl, Hydrogen Dissociation on Reconstructed ZnO Surfaces, J. Phys. Chem. 100, 9054 (1996).

 

164.        Li Yang, Hans Ågren, Vincenzo Carravetta and Lars G.M. Pettersson, Static Exchange and Quantum Defect Analysis of X-ray Absorption Spectra of Carbonyl Compounds, Physica Scripta 54, 614 (1996).

 

165.        Luciano Triguero, Ulf Wahlgren, Lars G.M. Pettersson and Per Siegbahn, DFT and MO Calculations of Atomic and Molecular Chemisorption Energies on Surface Cluster Models, Theoretica Chimica Acta 94, 297 (1996).

 

166.        Martin A. Nygren and Lars G.M. Pettersson, Comparing Ab Initio Computed Energetics with Thermal Experiments in Surface Science, J. Chem. Phys. 105, 9339 (1996).

 

167.        Lars G.M. Pettersson, New Developments and Aspects of Computational Chemistry, Proceedings of the Second National Vietnamese Seminar on Informatics Applied to Chemistry, Hanoi 2-3/5 1996.

 

168.        Vincenzo Carravetta, Hans Ågren, Li Yang and Lars G.M. Pettersson, On the interpretation of the NEXAFS spectrum of molecular oxygen, Chem. Phys. Letters 259, 21 (1996).

 

169.        L.A. Eriksson, L.G.M. Pettersson, P.E.M. Siegbahn and U. Wahlgren, On the Accuracy of Gradient Corrected Density Functional Methods for Transition Metal Complexes, J. Chem. Phys. 102, 872 (1995).

 

170.        V. Carravetta, H. Ågren, L.G.M. Pettersson and O. Vahtras, Near-Edge Core Photoabsorption in Polyenes, J. Chem. Phys. 102, 5589 (1995).

 

171.        H. Ågren, V. Carravetta, L.G.M. Pettersson and O. Vahtras, Static Exchange Calculations of X-ray Absorption Fine Structures in Polymers and Surface Adsorbates, Physica B – Cond. Mat. 209, 477 (1995).

 

172.        Hans Ågren, Vincenzo Carravetta, Olav Vahtras and Lars G.M. Pettersson, On the orientational probing of polymeric thin films by NEXAFS. Calculations on poly-tetrafluoroethylene, Phys. Rev. B: Conden. Matter 51, 17848 (1995).

 

173.        Lars G.M. Pettersson, Hans Ågren, Olav Vahtras and Vincenzo Carravetta, Calculation of NEXAFS Spectra for Adsorbates: OH/Cu(111), J. Chem. Phys. 103, 8713 (1995).

 

174.        C. Ribbing, M. Odelius, J. Kowalewski, and L.G.M. Pettersson, Simple non-empirical calculations of the zero-field splitting in bis(aquo)bis(malonato) nickel(II), Theoret. Chim. Acta 87, 307 (1994).

 

175.        M. Nygren, L.G.M. Pettersson, Z. Barandiarán, and L. Seijo, Bonding between CO and the MgO(001) surface - A modified picture, J. Chem. Phys. 100, 2010 (1994).

 

176.        J. Olsen, L.G.M. Pettersson and D. Sundholm, Calculations of Excitation Energies and Electron Affinities in the Be --Be- System, J. Phys. B27, 5575 (1994).

 

177.        L.G.M. Pettersson, The bonding between NO and the NiO(100) surface, Theoret. Chim. Acta 87, 293 (1994).

 

178.        R. Åkesson, L.G.M. Pettersson, M. Sandström, and U. Wahlgren, Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods, J. Am. Chem. Soc. 116, 8691 (1994).

 

179.        L.G.M. Pettersson and G. Pacchioni, The Electronic Structure of an Oxygen Defect in NiO(100), Chem. Phys. Letters 219, 107 (1994).

 

180.        R. Åkesson and L.G.M. Pettersson, Theoretical Study of the Mono- and Dihydrated Dipositive Ions of the First-Row Transition Metals, Chem. Phys. 184, 85 (1994).

 

181.        M.A. Nygren and L.G.M. Pettersson, Adsorption of Small Molecules on Metal Oxides, J. Electr. Spect. Rel. Phen. 69, 43 (1994).

 

182.        R. Åkesson, L.G.M. Pettersson, M. Sandström, and U. Wahlgren, Theoretical Study on Water-Exchange Reactions of the Divalent and Trivalent Metal Ions of the First Transition Period, J. Am. Chem. Soc. 116, 8705 (1994).

 

183.        M.A. Nygren and L.G.M. Pettersson, Theoretical modeling of metal-oxides - influence of field-strength on Atomic Oxygen Adsorption and a Simple Model Reaction: Oads+CO®CO2, Chem. Phys. Letters 230, 456 (1994).

 

184.        H. Ågren, V. Carravetta, O. Vahtras, and L.G.M. Pettersson, Direct, Atomic Orbital, Static Exchange Calculations of Photoabsorption Spectra of Large Molecules and Clusters, Chem. Phys. Letters 222, 75 (1994).

 

185.        L.G.M. Pettersson and T. Faxén, Massively Parallelized Direct SCF Calculations on Large Metal Clusters: Ni5 – Ni481, Theoret. Chim. Acta. 85, 345 (1993).

 

186.        R. Åkesson, M. Sandström, L.G.M. Pettersson, P.E.M. Siegbahn and U. Wahlgren, Theoretical Study of Water Exchange Reactions for the Divalent Ions of the First Transition Period, J. Phys. Chem. 97, 3765 (1993).

 

187.        H. Åkeby and L.G.M. Pettersson, Partition Function and De for Sc2, J. Mol. Spect. 159, 17 (1993).

 

188.        J. Persson and L.G.M. Pettersson, Effects of core correlation on atomic and dimeric phosphorus, Chem. Phys. 170, 149 (1993).

 

189.        C.W. Bauschlicher Jr, H. Partridge and L.G.M. Pettersson, Franck-Condon factors for photodetachment from LiO-, NaO-, and KO-, J. Chem. Phys. 99, 3654 (1993).

 

190.        L. Seijo, Z. Barandiarán and L.G.M. Pettersson, Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+, J. Chem. Phys. 98, 4041 (1993).

 

191.        K. Hermann, M. Wittko, L.G.M. Pettersson and P.E.M. Siegbahn, Binding of radical species to metal surfaces: Cluster models for OH on Cu(111), J. Chem. Phys. 99, 610 (1993).

 

192.        L.G.M. Pettersson and H. Holmgren, Aspects and Applications of Computers in Chemistry, Proceedings of the First National Vietnamese Seminar on Informatics Applied to Chemistry, Hanoi 28-29/7 1993.

 

193.        R. Åkesson, L.G.M. Pettersson, M. Sandström and U. Wahlgren, Theoretical Calculations of the Jahn-Teller Effect in the hexahydrated copper(II), chromium(II) and manganese(III) ions, [Cu(H2O)6]2+, [Cr(H2O)6]2+ and [Mn(H2O)6]3+, and comparisons with the hexahydrated copper(I), chromium(III), and manganese(II) clusters, J. Phys. Chem. 96, 150 (1992).

 

194.        L.G.M. Pettersson, L. Karlsson, M.P. Keane, A. Naves de Brito, N. Correia, M. Larsson, L. Broström, S. Mannervik and S. Svensson, The X-ray excited Auger electron spectrum of NO and potential curves for the NO2+ ion, J. Chem. Phys. 96, 4884 (1992).

 

195.        F. Bökman, A. Gogoll, L.G.M. Pettersson, O. Bohman and H. Siegbahn, Electronic Structure of Catalytically Important Palladium Complexes Studied by Photoelectron Spectroscopy, Organometallics 11, 1784 (1992).

 

196.        L.G.M. Pettersson, P.E.M. Siegbahn, L. Broström, S. Mannervik and M. Larsson, Theoretical Potential Curves for the A 2P and X 2S+ States of NO2+ and an Experimental Search for the A-X Transition, Chem. Phys. Letters 191, 279 (1992).

 

197.        M.A. Nygren and L.G.M. Pettersson, The structure and spectrum of the C4 molecule, Chem. Phys. Letters 191, 473 (1992).

 

198.        H. Åkeby, L.G.M. Pettersson, and P.E.M. Siegbahn, Core-Correlation and the Binding Energy of Sc2, J. Chem. Phys. 97, 1850 (1992).

 

199.        R. Åkesson, M. Sandström, L.G.M. Pettersson, P.E.M. Siegbahn and U. Wahlgren, Theoretical Ab Initio SCF Study of Binding Energies and Ligand Field Effects for the Hexahydrated Divalent Ions of the First-Row Transition Metals, J. Phys. Chem. 96, 10773 (1992).

 

200.        L.G.M. Pettersson and H. Åkeby, Core-valence correlation effects using approximate operators, J. Chem. Phys. 94, 2968 (1991).

 

201.        L.G.M. Pettersson and M. Larsson, On the Character of the O22+ A 3Su+ State, J. Chem. Phys. 94, 818 (1991).

 

202.        K. Børve and L.G.M. Pettersson, Gasphase Hydrogen Abstraction from Methane Using Metal Oxides. Theoretical Study, J. Phys. Chem. 95, 3214 (1991).

 

203.        H. Åkeby and L.G.M. Pettersson, Core-valence Correlation Effects on some Cu Clusters, Chem. Phys. 155, 197 (1991).

 

204.        K. Børve and L.G.M. Pettersson, Hydrogen Abstraction from Methane on the MgO(001) Surface, J. Phys. Chem. 95, 7401 (1991).

 

205.        P.E.M. Siegbahn, L.G.M. Pettersson and U. Wahlgren, A Theoretical Study of Atomic Fluorine Chemisorption on the Ni(100) Surface, J. Chem. Phys. 94, 4024 (1991).

 

206.        L.G.M. Pettersson, Large Atomic Core-Core Correlation Effects, Chem. Phys. Letters 180, 365 (1991).

 

207.        H. Partridge, C.W. Bauschlicher, L.G.M. Pettersson, A.D. Maclean, B. Liu, M. Yoshimine, and A. Komornicki, On the dissociation energy of Mg2, J. Chem. Phys. 92, 5377 (1990).

 

208.        H. Åkeby, I. Panas, L.G.M. Pettersson, P. Siegbahn, and U. Wahlgren, The electronic and geometric structure of the Cun cluster anions, n£10, J. Phys. Chem. 94, 5471 (1990).

 

209.        L.G.M. Pettersson, H. Åkeby, P. Siegbahn and U. Wahlgren, The Effects of Core(3d) Correlation on Chemisorption, J. Chem. Phys 93, 4954 (1990).

 

210.        L.G.M. Pettersson and J. Schüle, Singlet-Triplet Separation in Some GeXY (X,Y=H,Li,F) Compounds, J. Mol. Struct. (THEOCHEM) 208, 137 (1990).

 

211.        S.R. Langhoff, C.W. Bauschlicher, L.G.M. Pettersson and P.E.M. Siegbahn, Theoretical Spectroscopic Parameters for the Low-lying States of the Oxides and Sulfides of Mo and Tc, Chem. Phys. 132, 49 (1989).

 

212.        B. Beagley, A. Eriksson, J. Lindgren, I. Persson, L. Pettersson, M. Sandström, U. Wahlgren and E.W. White, A computational and experimental-study on the Jahn-Teller effect in the hydrated copper(II) ion - comparisons with hydrated nickel(II) ions in aqueous-solution and solid Tuttons salts, Journal of Physics: Condensed Matter 1, 2395 (1989).

 

213.        L.G.M. Pettersson and C.W. Bauschlicher, The Effect of Impurities on the Structure of Small Al and Be Clusters, Chem. Phys. 131, 267 (1989).

 

214.        U. Wahlgren, L.G.M. Pettersson, and P. Siegbahn, Cu 3d covalency in chemisorption?, J. Chem. Phys. 90, 4613 (1989).

 

215.        L.G.M. Pettersson, P. Siegbahn, H. Åkeby, and U. Wahlgren, Large-Scale Computations on Three Quantum Chemical Problems, Proceedings of the Workshop on Supercomputing Tools for Science and Engineering, Pisa, Italy, December 4-7, 1989.

 

216.        P. Bowen-Jenkins, L.G.M. Pettersson, P. Siegbahn, J. Almlöf and P.R. Taylor, The bond distance in methane, J. Chem. Phys. 88, 6977 (1988).

 

217.        C.W. Bauschlicher, P. Siegbahn and L.G.M. Pettersson, The atomic states of nickel, Theor. Chim. Acta 74, 479 (1988).

 

218.        H. Åkeby and L.G.M. Pettersson, Low-lying Singlet States of MgCl+, Chem. Phys. Letters 146, 511 (1988).

 

219.        C.W. Bauschlicher, S.R. Langhoff and L.G.M. Pettersson, The Computed Spectrum of AlC, J. Chem. Phys. 89, 5747 (1988).

 

220.        S.R. Langhoff, C.W. Bauschlicher and L.G.M. Pettersson, Theoretical spectrum of AlN, J. Chem. Phys. 89, 7354 (1988).

 

221.        S.R. Langhoff, L.G.M. Pettersson, C.W. Bauschlicher, and H. Partridge, Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides, J. Chem. Phys. 86, 268 (1987).

 

222.        C.W. Bauschlicher, Jr, L.G.M. Pettersson, Small Al clusters I: The effect of basis set and correlation on the geometry of small Al clusters, J. Chem. Phys. 87, 2198 (1987).

 

223.        L.G.M. Pettersson, C.W. Bauschlicher and T. Halicioglu, Small Al clusters II: Structure and binding in Aln (n=2-6,13), J. Chem. Phys. 87, 2205 (1987).

 

224.        L.G.M. Pettersson, U. Wahlgren and O. Gropen, Effective Core Potential Parameters for the First and Second Row Atoms, J. Chem. Phys. 86, 2176 (1987).

 

225.        C.W. Bauschlicher, L.G.M. Pettersson, and Per E.M. Siegbahn, The bonding in FeN2, FeCO and Fe2N2: Model systems for side-on bonding of CO and N2, J. Chem. Phys. 87, 2129 (1987).

 

226.        L.G.M. Pettersson, S.R. Langhoff, C.W. Bauschlicher, and H. Partridge, Positive ions of the first- and second-row transition metal hydrides, J. Chem. Phys. 87, 481 (1987).

 

227.        C.W. Bauschlicher and L.G.M. Pettersson, The Structure of Small Metal Clusters, IBM RJ 4812 (50963) 8/26/85, J. Chem. Phys. 84, 2226 (1986).

 

228.        L.G.M. Pettersson and P.S. Bagus, Adsorbate Ionicity and Surface Dipole Moment Changes; Cluster Model Studies of Cl/Cu(100) and F/Cu(100), IBM RJ 4812 (50963) 9/5/85, Phys. Rev. Letters 56, 500 (1986).

 

229.        L.G.M. Pettersson and P.E.M. Siegbahn, Accurate Effective Core Potential for Germanium. Application to the Singlet-Triplet Splitting in GeH2, Chem. Phys. 105, 355 (1986).

 

230.        L.G.M. Pettersson, C.W. Bauschlicher and I. Hussla, Vibrations of Ammonia on the Cu(100) Surface, J. Vac. Science and Technology A 4, 1470 (1986).

 

231.        L.G.M. Pettersson and S.R. Langhoff, Theoretical Electric Dipole Moments of SiH, GeH and SnH, Chem. Phys. Letters 125, 429 (1986).

 

232.        L.G.M. Pettersson, S.R. Langhoff and D. Chong, Theoretical Study of the Electric Dipole Moment Function of the ClO Molecule, J. Chem. Phys. 85, 2836 (1986).

 

233.        L.G.M. Pettersson and S.R. Langhoff, Theoretical Electric Dipole Moments and Dissociation Energies for the Ground States of GaH - BrH, J. Chem. Phys. 85, 3130 (1986).

 

234.        L.G.M. Pettersson and C.W. Bauschlicher, Stability and Structure of Metal Clusters: Be13 – Be55, Chem. Phys. Letters 130, 111 (1986).

 

235.        M. Arbman, H. Siegbahn, L. Pettersson and P. Siegbahn, Core Electron Binding Energies and Auger Electron Energies of Solvated Clusters. A Computational Study, Mol. Phys. 54, 1149 (1985).

 

236.        L.G.M. Pettersson and P.E.M. Siegbahn, The Effect of 3d Shell Backbonding on the Binding of Chlorine Containing Molecules, J. Chem. Phys. 83, 3538 (1985).

 

237.        A. Strömberg, L. Pettersson and U. Wahlgren, CASSCF ECP Calculations on the Optical Spectrum of Mo2(O2CH)4 and on the Barrier to Internal Rotation in Mo2Cl84-, Chem. Phys. Letters 118, 389 (1985).

 

238.        E.E. Björkman, L. Pettersson, P. Siegbahn and J.E. Bäckwall, A Theoretical Study on the Reactivity of Nucleophiles Coordinated to Palladium, J. Am. Chem. Soc. 107, 7265 (1985).

 

239.        J.E. Bäckwall, E.E. Björkman, L. Pettersson, P. Siegbahn and A. Strich, A Theoretical Study of the Cyclopropane Ring-Opening by Palladium, J. Am. Chem. Soc. 107, 7408 (1985).

 

240.        U. Brandemark, M.R.A. Blomberg, L.G.M. Pettersson and P.E.M. Siegbahn, Theoretical Investigation of the Addition of Molecular Hydrogen to Pd and (H2O)2Pd, J. Phys. Chem. 88, 4617 (1984).

 

241.        L. Pettersson, Studies in Molecular Structure and Bonding Using Effective Core Potential and Accurate CI Methods, Doctoral Thesis, ISBN-91-7146-287-2, Stockholm University, 1984.

 

242.        E. Björkman, L. Pettersson, P. Siegbahn and J. Bäckwall, Reactivity of Coordinated Nucleophile towards cis-Migration in (p-olefin)Palladium Complexes, J. Am. Chem. Soc. 106, 4369 (1984).

 

243.        P.O. Jansson, L. Pettersson and U. Wahlgren, Matrix Induced Effects on the A-X and E-X Transitions in SiO. A Theoretical Study, Chem. Phys. 85, 355 (1984).

 

244.        K. Broch Mathisen, L.G.M. Pettersson and U. Wahlgren, CASSCF Calculations Using Effective Core Potentials on the Optical Spectrum of Mo2Cl84-, Chem. Phys. Letters 104, 336 (1984).

 

245.        A. Strömberg, U. Wahlgren, L. Pettersson and P. Siegbahn, On the Role of 3d orbitals in Sulfur, Chem. Phys. 89, 323 (1984).

 

246.        L.G.M. Pettersson, P.E.M. Siegbahn and O. Gropen, The Binding in ClF3, Mol. Phys. 48, 871 (1983).

 

247.        M. Blomberg, U. Brandemark, L. Pettersson and P. Siegbahn, Contracted CI Calculations of Models for Catalytic Reactions Involving Transition Metals, Int. J. Quant. Chem. XXIII, 855 (1983).

 

248.        L.G.M. Pettersson, U. Wahlgren and O. Gropen, Effective Core Potential Calculations Using Frozen Orbitals. Applications to Transition Metals, Chem. Phys. 80, 7 (1983).

 

249.        L.G.M. Pettersson, P.E.M. Siegbahn and S. Ismail, Core Valence Correlation Effects in Calcium Hydride, Chem. Phys. 82, 355 (1983).

 

250.        L.G.M. Pettersson and A. Strömberg, A Study of the Valence Interaction Integrals in Effective Core Potential Applications, Chem. Phys. Letters 99, 122 (1983).

 

251.        M. Blomberg, U. Brandemark, L. Pettersson, P. Siegbahn and M. Larsson, The CASSCF and Contracted CI Methods Applied to Three Different Chemical Problems, Proceedings of the CCP1 Study Weekend, March 1983, edited by R.D. Amos and M.F. Guest.

 

252.        L. Pettersson and U. Wahlgren, Investigation of Heavily Contracted Basis Sets and Superposition Errors for some First and Second Row Transition Elements, Chem. Phys. Letters 89, 26 (1982).

 

253.        S. Ollmar and L. Pettersson, Patterns of Electrical Parameters in Fertilized and Unfertilized Hens' Eggs, USIP Report 82-07.

 

254.        O. Gropen, U. Wahlgren and L. Pettersson, Effective Core Potential Calculations on the [NiH4]2- ion as a Testcase for Studying Rotational Barriers, Chem. Phys. 66, 453 (1982).

 

255.        O. Gropen, U. Wahlgren and L. Pettersson, Effective Core Potential Calculations on Small Molecules Containing Transition Metal Atoms, Chem. Phys. 66, 459 (1982).

 

256.        L. Pettersson and U. Wahlgren, An Investigation of Basis Sets and Basis Set Superposition Error in Transition Metals Using Frozen Core and Frozen Orbital Techniques, Chem. Phys. 69, 185 (1982).