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Pettersson, Lars G. M.

Computed

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Research Profile

Latest Publications

1.
2012

Tokushima Takashi; Horikawa Yuka; Arai Hidemi; Harada Yoshihisa; Takahashi Osamu; Pettersson Lars G. M.; Nilsson Anders; Shin Shik

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)
RIKEN/SPring-8, Sayo-cho, Sayo, Hyogo 679-5148, Japan
2.
2012

Gladh J.; Öberg H.; Li Jibiao; Ljungberg M. P.; Matsuda A.; Ogasawara H.; Nilsson A.; Pettersson L. G. M.; Öström H.

X-ray emission spectroscopy and density functional study of CO/Fe(100)
J. Chem. Phys. 136, 034702 (2012)
Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden
3.
2011

Miller D. J.; Öberg H.; Kaya S.; Sanchez Casalongue H.; Friebel D.; Anniyev T.; Ogasawara H.; Bluhm H.; Pettersson L. G. M.; Nilsson A.

Oxidation of Pt(111) under Near-Ambient Conditions
Phys. Rev. Lett. 107, 195502 (2011)
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, California 94025 USA

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All Publications

1.
2012

Tokushima Takashi; Horikawa Yuka; Arai Hidemi; Harada Yoshihisa; Takahashi Osamu; Pettersson Lars G. M.; Nilsson Anders; Shin Shik

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)
RIKEN/SPring-8, Sayo-cho, Sayo, Hyogo 679-5148, Japan
2.
2012

Gladh J.; Öberg H.; Li Jibiao; Ljungberg M. P.; Matsuda A.; Ogasawara H.; Nilsson A.; Pettersson L. G. M.; Öström H.

X-ray emission spectroscopy and density functional study of CO/Fe(100)
J. Chem. Phys. 136, 034702 (2012)
Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden
3.
2011

Miller D. J.; Öberg H.; Kaya S.; Sanchez Casalongue H.; Friebel D.; Anniyev T.; Ogasawara H.; Bluhm H.; Pettersson L. G. M.; Nilsson A.

Oxidation of Pt(111) under Near-Ambient Conditions
Phys. Rev. Lett. 107, 195502 (2011)
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, California 94025 USA
4.
2011

Huang Ningdong; Nordlund Dennis; Huang Congcong; Bergmann Uwe; Weiss Thomas M.; Pettersson Lars G. M.; Nilsson Anders

X-ray Raman scattering provides evidence for interfacial acetonitrile-water dipole interactions in aqueous solutions
J. Chem. Phys. 135, 164509 (2011)
Stanford Synchrotron Radiation Lightsource, P.O.B. 20450, Stanford, California 94309, USA
5.
2011

Waluyo Iradwikanari; Huang Congcong; Nordlund Dennis; Weiss Thomas M.; Pettersson Lars G. M.; Nilsson Anders

Increased fraction of low-density structures in aqueous solutions of fluoride
J. Chem. Phys. 134, 224507 (2011)
Department of Chemistry, Stanford University, Stanford, California 94305, USA
6.
2011

Wikfeldt K. T.; Huang C.; Nilsson A.; Pettersson L. G. M.

Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water
J. Chem. Phys. 134, 214506 (2011)
Department of Physics, Stockholm University, S-106 91 Stockholm, Sweden
7.
2011

Waluyo Iradwikanari; Huang Congcong; Nordlund Dennis; Bergmann Uwe; Weiss Thomas M.; Pettersson Lars G. M.; Nilsson Anders

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)
Department of Chemistry, Stanford University, Stanford, California 94305, USA
8.
2011

Ljungberg M. P.; Pettersson L. G. M.; Nilsson A.

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)
FYSIKUM, Stockholm University, AlbaNova, S-106 91 Stockholm, Sweden
9.
2010

Ljungberg M. P.; Nilsson A.; Pettersson L. G. M.

Semiclassical description of nuclear dynamics in x-ray emission of water
Phys. Rev. B 82, 245115 (2010)
FYSIKUM, Stockholm University, AlbaNova, S-106 91 Stockholm, Sweden
10.
2010

Miller D. J.; Öberg H.; Näslund L.-Å.; Anniyev T.; Ogasawara H.; Pettersson L. G. M.; Nilsson A.

Low O2 dissociation barrier on Pt(111) due to adsorbate–adsorbate interactions
J. Chem. Phys. 133, 224701 (2010)
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, California 94025, USA
11.
2010

Huang Congcong; Weiss T. M.; Nordlund D.; Wikfeldt K. T.; Pettersson L. G. M.; Nilsson A.

Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering
J. Chem. Phys. 133, 134504 (2010)
Stanford Synchrotron Radiation Lightsource, P.O. Box 20450, Stanford, California 94309, USA
12.
2010

Wikfeldt Kjartan Thor; Leetmaa Mikael; Mace Amber; Nilsson Anders; Pettersson Lars G. M.

Oxygen-oxygen correlations in liquid water: Addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique
J. Chem. Phys. 132, 104513 (2010)
FYSIKUM, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden
13.
2010

Schiros T.; Takahashi O.; Andersson K. J.; Öström H.; Pettersson L. G. M.; Nilsson A.; Ogasawara H.

The role of substrate electrons in the wetting of a metal surface
J. Chem. Phys. 132, 094701 (2010)
Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, Menlo Park, California 94025, USA
14.
2009

Nordlund D.; Ogasawara H.; Andersson K. J.; Tatarkhanov M.; Salmerón M.; Pettersson L. G. M.; Nilsson A.

Sensitivity of x-ray absorption spectroscopy to hydrogen bond topology
Phys. Rev. B 80, 233404 (2009)
Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
15.
2009

Ljungberg Mathias P.; Lyubartsev A. P.; Nilsson Anders; Pettersson Lars G. M.

Assessing the electric-field approximation to IR and Raman spectra of dilute HOD in D2O
J. Chem. Phys. 131, 034501 (2009)
FYSIKUM, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden
16.
2009

Waluyo Iradwikanari; Nordlund Dennis; Bergmann Uwe; Pettersson Lars G. M.; Nilsson Anders

Increased fraction of weakened hydrogen bonds of water in aerosol OT reverse micelles
J. Chem. Phys. 131, 031103 (2009)
Stanford Synchrotron Radiation Lightsource, P.O. Box 20450, Stanford, California 94309, USA
17.
2008

Tatarkhanov M.; Fomin E.; Salmeron M.; Andersson K.; Ogasawara H.; Pettersson L. G. M.; Nilsson A.; Cerdá J. I.

The structure of mixed H2O–;OH monolayer films on Ru(0001)
J. Chem. Phys. 129, 154109 (2008)
Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
18.
2008

Leetmaa Mikael; Nilsson Anders; Swenson Jan; Odelius Michael; Ljungberg Mathias P.; Wikfeldt Kjartan Thor; Pettersson Lars G. M.

Diffraction and IR/Raman data do not prove tetrahedral water
J. Chem. Phys. 129, 084502 (2008)
FYSIKUM, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden
19.
2008

Pettersson L. G. M.; Shin S.; Takahashi O.; Harada Y.; Tokushima T.; Nilsson A.

Comment on “Isotope and Temperature Effects in Liquid Water Probed by X-Ray Absorption and Resonant X-Ray Emission Spectroscopy”
Phys. Rev. Lett. 100, 249801 (2008)
FYSIKUM, AlbaNova Stockholm University S-10691 Stockholm, Sweden
20.
2007

Nordlund D.; Pettersson L. G. M.; Nagasono M.; Odelius M.; Takahashi O.; Bluhm H.; Ogasawara H.; Nilsson A.

Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales
Phys. Rev. Lett. 99, 217406 (2007)
Stanford Synchrotron Radiation Laboratory, P.O. Box 20450 Stanford, California 94309, USA
21.
2007

Öström H.; Ogasawara H.; Näslund L.-Å.; Andersson K.; Pettersson L. G. M.; Nilsson A.

Geometric and electronic structure of methane adsorbed on a Pt surface
J. Chem. Phys. 127, 144702 (2007)
Stockholm University, Fysikum, SE-106 91 Stockholm, Sweden
22.
2007

Bergmann U.; Nordlund D.; Wernet Ph.; Odelius M.; Pettersson L. G. M.; Nilsson A.

Isotope effects in liquid water probed by x-ray Raman spectroscopy
Phys. Rev. B 76, 024202 (2007)
Stanford Synchrotron Radiation Laboratory, P.O. Box 20450, Stanford, California 94309, USA
23.
2006

Leetmaa Mikael; Nilsson Anders; Näslund Lars-Åke; Odelius Michael; Ogasawara Hirohito; Ljungberg Mathias; Pettersson Lars G. M.

Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?
J. Chem. Phys. 125, 244510 (2006)
Fysikum, AlbaNova, Stockholm University, SE-106 91 Stockholm, Sweden
24.
2006

Nygård K.; Hakala M.; Manninen S.; Andrejczuk A.; Itou M.; Sakurai Y.; Pettersson L. G. M.; Hämäläinen K.

Compton scattering study of water versus ice Ih: Intra- and intermolecular structure
Phys. Rev. E 74, 031503 (2006)
Division of X-ray Physics, Department of Physical Sciences, P.O. Box 64, FI-00014 University of Helsinki, Finland
25.
2006

Hakala M.; Nygård K.; Pettersson L. G. M.; Nilsson A.; Buslaps T.; Huotari S.; Manninen S.; Hämäläinen K.

Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering
J. Chem. Phys. 125, 084504 (2006)
Division of X-ray Physics, Department of Physical Sciences, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland
26.
2006

Cavalleri Matteo; Nilsson Anders; Odelius Michael; Ojamäe Lars; Myneni Satish; Ogasawara Hirohito; Wernet Philippe; Edwards David C.; Näslund Lars-Åke; Pettersson Lars G. M.

The local structure of protonated water from x-ray absorption and density functional theory
J. Chem. Phys. 124, 194508 (2006)
Fysikum, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden
27.
2006

Öström H.; Pettersson L. G. M.; Näslund L.-Å.; Ogasawara H.; Nilsson A.

Physisorption-Induced C-H Bond Elongation in Methane
Phys. Rev. Lett. 96, 146104 (2006)
Stockholm University, AlbaNova University Center, Fysikum, SE-106 91 Stockholm, Sweden
28.
2006

Takahashi Osamu; Tabayashi Kiyohiko; Wada Shin-ichi; Sumii Ryouhei; Tanaka Kenichiro; Odelius Michael; Pettersson Lars G. M.

Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
J. Chem. Phys. 124, 124901 (2006)
Department of Chemistry, Hiroshima University, Higashi-Hiroshima 739-8526, Japan
29.
2006

García E. Melero; Kivimäki A.; Pettersson L. G. M.; Ruiz J. Álvarez; Coreno M.; de Simone M.; Richter R.; Prince K. C.

Fluorescence Emission of Excited Hydrogen Atoms after Core Excitation of Water Vapor
Phys. Rev. Lett. 96, 063003 (2006)
Department of Physics, AlbaNova University Center, Royal Institute of Technology, 10691 Stockholm, Sweden
30.
2006

Takahashi Osamu; Bluhm Hendrik; Nilsson Anders; Nordlund Dennis; Odelius Michael; Pettersson Lars G. M.

Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water
J. Chem. Phys. 124, 064307 (2006)
Department of Chemistry, Hiroshima University, Higashi-Hiroshima 739-8526, Japan
31.
2006

Hakala M.; Nygård K.; Manninen S.; Pettersson L. G. M.; Hämäläinen K.

Intra- and intermolecular effects in the Compton profile of water
Phys. Rev. B 73, 035432 (2006)
Division of X-Ray Physics, Department of Physical Sciences, P.O.B. 64, FI-00014, University of Helsinki, Finland
32.
2006

Odelius Michael; Cavalleri Matteo; Nilsson Anders; Pettersson Lars G. M.

X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model
Phys. Rev. B 73, 024205 (2006)
FYSIKUM, Stockholm University, Albanova, S-106 91 Stockholm, Sweden
33.
2005

Wernet Ph.; Hazemann J.-L.; Argoud R.; Glatzel P.; Pettersson L. G. M.; Nilsson A.; Testemale D.; Bergmann U.

Spectroscopic characterization of microscopic hydrogen-bonding disparities in supercritical water
J. Chem. Phys. 123, 154503 (2005)
Stanford Synchrotron Radiation Laboratory, P.O. Box 20450 Stanford, California 94309 and Berliner Elekronenspeicherring-Gesellschaft für Synchrotronstrahlung m.b.H (BESSY), Albert-Einstein-Strasse 15, D-12489 Berlin, Germany;
34.
2005

Odelius Michael; Ogasawara Hirohito; Nordlund Dennis; Fuchs Oliver; Weinhardt Lothar; Maier Florian; Umbach Eberhard; Heske Clemens; Zubavichus Yan; Grunze Michael; Denlinger Jonathan D.; Pettersson Lars G. M.; Nilsson Anders

Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy
Phys. Rev. Lett. 94, 227401 (2005)
FYSIKUM, Stockholm University, Albanova, S-106 91 Stockholm, Sweden
35.
2005

Nilsson A.; Ogasawara H.; Cavalleri M.; Nordlund D.; Nyberg M.; Wernet Ph.; Pettersson L. G. M.

The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory
J. Chem. Phys. 122, 154505 (2005)
Stanford Synchrotron Radiation Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 and FYSIKUM, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
36.
2004

Takahashi Osamu; Pettersson Lars G. M.

Functional dependence of core-excitation energies
J. Chem. Phys. 121, 10339 (2004)
Fysikum, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden;
37.
2004

Cavalleri Matteo; Odelius Michael; Nilsson Anders; Pettersson Lars G. M.

X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
J. Chem. Phys. 121, 10065 (2004)
Fysikum, Stockholm University, Albanova University Center, S-10691 Stockholm, Sweden;
38.
2004

Andersson K.; Nyberg M.; Pettersson L. G. M.; Brown G. E.; Doyle C. S.; Kendelewicz T.; Nordlund D.; Ogasawara H.; Nilsson A.

Experimental and theoretical characterization of the structure of defects at the pyrite FeS2(100) surface
Phys. Rev. B 70, 195404 (2004)
FYSIKUM, Stockholm University, SCFAB, S-10691 Stockholm, Sweden
39.
2004

Andersson K.; Nikitin A.; Pettersson L. G. M.; Nilsson A.; Ogasawara H.

Water Dissociation on Ru(001); An Activated Process
Phys. Rev. Lett. 93, 196101 (2004)
40.
2004

Brena B.; Nordlund D.; Odelius M.; Ogasawara H.; Nilsson A.; Pettersson L. G. M.

Ultrafast Molecular Dissociation of Water in Ice
Phys. Rev. Lett. 93, 148302 (2004)
41.
2004

Hakala M.; Huotari S.; Hämäläinen K.; Manninen S.; Wernet Ph.; Nilsson A.; Pettersson L. G. M.

Compton profiles for water and mixed water-neon clusters: A measure of coordination
Phys. Rev. B 70, 125413 (2004)
Division of X-Ray Physics, Department of Physical Sciences, P.O.B. 64, FIN-00014 University of Helsinki, Finland
42.
2003

Nyberg M.; Odelius M.; Nilsson A.; Pettersson L. G. M.

Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110)
J. Chem. Phys. 119, 12577 (2003)
FYSIKUM, SCFAB, Stockholm University, S-106 91 Stockholm, Sweden;
43.
2003

Öström H.; Triguero L.; Nyberg M.; Ogasawara H.; Pettersson L. G. M.; Nilsson A.

Bonding of Saturated Hydrocarbons to Metal Surfaces
Phys. Rev. Lett. 91, 046102 (2003)
44.
2003

Öström H.; Triguero L.; Pettersson L. G. M.; Nyberg M.; Nordlund D.; Garnier M. G.; Ogasawara H.; Weiss K.; Nilsson A.

Orbital rehybridization in n-octane adsorbed on Cu(110)
J. Chem. Phys. 118, 3782 (2003)
Department of Physics, Stockholm University, S-106 91 Stockholm, Sweden;
45.
2002

Ogasawara H.; Brena B.; Nordlund D.; Nyberg M.; Pelmenschikov A.; Pettersson L. G. M.; Nilsson A.

Structure and Bonding of Water on Pt(111)
Phys. Rev. Lett. 89, 276102 (2002)
46.
2002

Bergmann U.; Cavalleri M.; Wernet Ph.; Glatzel P.; Pettersson L. G. M.; Nilsson A.; Cramer S. P.

X-ray Raman spectroscopy at the oxygen K edge of water and ice: Implications on local structure models
Phys. Rev. B 66, 092107 (2002)
Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720;
47.
2001

Kolczewski C.; Püttner R.; Plashkevych O.; Ågren H.; Staemmler V.; Martins M.; Snell G.; Schlachter A. S.; Sant'Anna M.; Kaindl G.; Pettersson L. G. M.

Detailed study of pyridine at the C 1;s and N 1;s ionization thresholds; The influence of the vibrational fine structure
J. Chem. Phys. 115, 6426 (2001)
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany;
48.
2000

Föhlisch A.; Nyberg M.; Hasselström J.; Karis O.; Pettersson L. G. M.; Nilsson A.

How Carbon Monoxide Adsorbs in Different Sites
Phys. Rev. Lett. 85, 3309 (2000)
49.
2000

Föhlisch A.; Triguero L.; Nilsson A.; Karis O.; Wassdahl N.; Bennich P.; Hasselström J.; Nyberg M.; Pettersson L. G. M.

Ground-state interpretation of x-ray emission spectroscopy on adsorbates: CO adsorbed on Cu(100)
Phys. Rev. B 61, 16229 (2000)
Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden
50.
2000

Karis O.; Hasselström J.; Wassdahl N.; Weinelt M.; Nilsson A.; Nyberg M.; Pettersson L. G. M.; Stöhr J.; Samant M. G.

The bonding of simple carboxylic acids on Cu(110)
J. Chem. Phys. 112, 8146 (2000)
Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden;
51.
2000

Nyberg M.; Hasselström J.; Karis O.; Wassdahl N.; Weinelt M.; Nilsson A.; Pettersson L. G. M.

The electronic structure and surface chemistry of glycine adsorbed on Cu(110)
J. Chem. Phys. 112, 5420 (2000)
Department of Physics, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden;
52.
2000

Föhlisch A.; Nyberg M.; Bennich P.; Triguero L.; Hasselström J.; Karis O.; Pettersson L. G. M.; Nilsson A.

The bonding of CO to metal surfaces
J. Chem. Phys. 112, 1946 (2000)
Department of Physics, Uppsala University, Box 530, S-75121 Uppsala, Sweden;
53.
1999

Nyberg Mats; Luo Yi; Triguero Luciano; Pettersson Lars G. M.; Ågren Hans

Core-hole effects in x-ray-absorption spectra of fullerenes
Phys. Rev. B 60, 7956 (1999)
Department of Physics, University of Stockholm, P.O. Box 6730, S-113 85 Stockholm, Sweden;
54.
1999

Staufer M.; Birkenheuer U.; Belling T.; Nörtemann F.; Rösch N.; Stichler M.; Keller C.; Wurth W.; Menzel D.; Pettersson L. G. M.; Föhlisch A.; Nilsson A.

Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)
J. Chem. Phys. 111, 4704 (1999)
Lehrstuhl für Theoretische Chemie, Technische Universität München, D-85747 Garching, Germany;
55.
1999

Hasselström J.; Föhlisch A.; Karis O.; Wassdahl N.; Weinelt M.; Nilsson A.; Nyberg M.; Pettersson L. G. M.; Stöhr J.

Ammonia adsorbed on Cu(110): An angle resolved x-ray spectroscopic and ab initio study
J. Chem. Phys. 110, 4880 (1999)
Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden;
56.
1999

Triguero Luciano; Luo Yi; Pettersson Lars G. M.; Ågren Hans; Väterlein Peter; Weinelt Martin; Föhlisch Alexander; Hasselström Jörgen; Karis Olof; Nilsson Anders

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)
FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden;
57.
1998

Triguero L.; Pettersson L. G. M.; Ågren H.

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)
FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
58.
1998

Bennich P.; Wiell T.; Karis O.; Weinelt M.; Wassdahl N.; Nilsson A.; Nyberg M.; Pettersson L. G. M.; Stöhr J.; Samant M.

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)
Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden;
59.
1998

Triguero Luciano; Pettersson Lars G. M.; Minaev Boris; Ågren Hans

Spin uncoupling in surface chemisorption of unsaturated hydrocarbons
J. Chem. Phys. 108, 1193 (1998)
FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
60.
1997

Pascual José Luis; Pettersson Lars G. M.; Ågren Hans

Theoretical study of ultraviolet photoelectron spectra of carbonyl systems: CO, Cr(CO)6, and CO/Cu(100)
Phys. Rev. B 56, 7716 (1997)
FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
61.
1996

Nygren Martin A.; Pettersson Lars G. M.

Comparing abinitio computed energetics with thermal experiments in surface science: CO/MgO(001)
J. Chem. Phys. 105, 9339 (1996)
FYSIKUM, University of Stockholm, Box 6730, S‐113 85 Stockholm, Sweden;
62.
1996

Ågren Hans; Carravetta Vincenzo; Pettersson Lars G. M.; Vahtras Olav

Static exchange and cluster modeling of core electron shakeup spectra of surface adsorbates: CO/Cu(100)
Phys. Rev. B 53, 16074 (1996)
Institute of Physics and Measurement Technology, Linköping University, S‐58183, Linköping, Sweden;
63.
1995

Pettersson Lars G. M.; Ågren Hans; Vahtras Olav; Carravetta Vincenzo

Calculation of NEXAFS spectra for surface–adsorbates; Hydroxyl on Cu(111)
J. Chem. Phys. 103, 8713 (1995)
FYSIKUM, University of Stockholm, Box 6730, S‐113 85 Stockholm, Sweden;
64.
1995

Ågren Hans; Carravetta Vincenzo; Vahtras Olav; Pettersson Lars G. M.

Orientational probing of polymeric thin films by NEXAFS: Calculations on polytetrafluoroethylene
Phys. Rev. B 51, 17848 (1995)
Institute of Physics and Measurement Technology, University of Linköping, S‐58183 Linköping, Sweden;
65.
1995

Carravetta Vincenzo; Ågren Hans; Pettersson Lars G. M.; Vahtras Olav

Near‐edge core photoabsorption in polyenes
J. Chem. Phys. 102, 5589 (1995)
Istituto di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento 35, 56100 Pisa, Italy
66.
1995

Eriksson Leif A.; Pettersson Lars G. M.; Siegbahn Per E. M.; Wahlgren Ulf

On the accuracy of gradient corrected density functional methods for transition metal complexes
J. Chem. Phys. 102, 872 (1995)
Department of Physics, University of Stockholm, Box 6730, S‐113 85 Stockholm, Sweden;
67.
1994

Nygren Martin A.; Pettersson Lars G. M.; Barandiarán Zoila; Seijo Luis

Bonding between CO and the MgO(001) surface: A modified picture
J. Chem. Phys. 100, 2010 (1994)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐113 46 Stockholm, Sweden;
68.
1993

Bauschlicher Charles W.; Partridge Harry; Pettersson Lars G. M.

Franck–Condon factors for photodetachment from LiO;-;, NaO-;, and KO-;
J. Chem. Phys. 99, 3654 (1993)
NASA Ames Research Center, Moffett Field, California 94035
69.
1993

Hermann K.; Witko M.; Pettersson L. G. M.; Siegbahn P.

Binding of radical species to surfaces: Cluster models for OH on Cu(111)
J. Chem. Phys. 99, 610 (1993)
Fritz‐Haber‐Institut der MPG, Faradayweg 4‐6, D 14195 Berlin (Dahlem), Germany;
70.
1993

Seijo Luis; Barandiarán Zoila; Pettersson Lars G. M.

Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+
J. Chem. Phys. 98, 4041 (1993)
Departmento de Química Física Aplicada, C‐14, Universidad Autónoma de Madrid, 28049 Madrid, Spain;
71.
1992

Åkeby Hans; Pettersson Lars G. M.; Siegbahn Per E. M.

Core correlation and the binding energy of Sc2
J. Chem. Phys. 97, 1850 (1992)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐113 46 Stockholm, Sweden;
72.
1991

Siegbahn Per E. M.; Pettersson Lars G. M.; Wahlgren Ulf

A theoretical study of atomic fluorine chemisorption on the Ni(100) surface
J. Chem. Phys. 94, 4024 (1991)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐11346 Stockholm, Sweden;
73.
1991

Pettersson Lars G. M.; Åkeby Hans

Core–valence correlation effects using approximate operators
J. Chem. Phys. 94, 2968 (1991)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐113 46 Stockholm, Sweden;
74.
1991

Pettersson Lars G. M.; Larsson Mats

On the character of the O2+2A ;3∑;+u state
J. Chem. Phys. 94, 818 (1991)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐113 46 Stockholm, Sweden;
75.
1990

Pettersson Lars G. M.; Åkeby Hans; Siegbahn Per; Wahlgren Ulf

The effects of core (3d) correlation on chemisorption
J. Chem. Phys. 93, 4954 (1990)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐113 46 Stockholm, Sweden;
76.
1990

Partridge Harry; Bauschlicher Charles W.; Pettersson Lars G. M.; McLean A. D.; Liu Bowen; Yoshimine M.; Komornicki Andrew

On the dissociation energy of Mg2
J. Chem. Phys. 92, 5377 (1990)
NASA Ames Research Center, Moffett Field, California 94035
77.
1989

Wahlgren Ulf; Pettersson Lars G. M.; Siegbahn Per

Cu 3d covalency in chemisorption?
J. Chem. Phys. 90, 4613 (1989)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐11346 Stockholm, Sweden;
78.
1988

Langhoff Stephen R.; Bauschlicher Charles W.; Pettersson Lars G. M.

Theoretical spectrum of AlN
J. Chem. Phys. 89, 7354 (1988)
NASA Ames Research Center, Moffett Field, California 94035
79.
1988

Bauschlicher Charles W.; Langhoff Stephen R.; Pettersson Lars G. M.

The computed spectrum of AlC
J. Chem. Phys. 89, 5747 (1988)
NASA Ames Research Center, Moffett Field, California 94035
80.
1988

Bowen-Jenkins Philippa; Pettersson Lars G. M.; Siegbahn Per; Almlöf Jan; Taylor Peter R.

On the bond distance in methane
J. Chem. Phys. 88, 6977 (1988)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐11346 Stockholm, Sweden;
81.
1987

Pettersson Lars G. M.; Bauschlicher Charles W.; Halicioglu Timur

Small Al clusters. II. Structure and binding in Aln (n=2–6, 13)
J. Chem. Phys. 87, 2205 (1987)
NASA Ames Research Center, Moffett Field, California 94035
82.
1987

Bauschlicher Charles W.; Pettersson Lars G. M.

Small Al clusters. I. The effect of basis set and correlation on the geometry of small Al clusters
J. Chem. Phys. 87, 2198 (1987)
NASA Ames Research Center, Moffett Field, California 94035
83.
1987

Bauschlicher Charles W.; Pettersson Lars G. M.; Siegbahn Per E. M.

The bonding in FeN2, FeCO, and Fe2N2: Model systems for side‐on bonding of CO and N;2
J. Chem. Phys. 87, 2129 (1987)
NASA Ames Research Center, Moffett Field, California 94035
84.
1987

Pettersson Lars G. M.; Bauschlicher Charles W.; Langhoff Stephen R.; Partridge Harry

Positive ions of the first‐ and second‐row transition metal hydrides
J. Chem. Phys. 87, 481 (1987)
NASA Ames Research Center, Moffett Field, California 94035
85.
1987

Pettersson Lars G. M.; Wahlgren Ulf; Gropen Odd

Effective core potential parameters for first‐ and second‐row atoms
J. Chem. Phys. 86, 2176 (1987)
NASA Ames Research Center, Moffett Field, California 94035
86.
1987

Langhoff Stephen R.; Pettersson Lars G. M.; Bauschlicher Charles W.; Partridge Harry

Theoretical spectroscopic parameters for the low‐lying states of the second‐row transition metal hydrides
J. Chem. Phys. 86, 268 (1987)
NASA Ames Research Center, Moffett Field, California 94035
87.
1986

Pettersson Lars G. M.; Langhoff Stephen R.

Theoretical electric dipole moments and dissociation energies for the ground states of GaH–BrH
J. Chem. Phys. 85, 3130 (1986)
NASA Ames Research Center, Moffett Field, California 94035
88.
1986

Pettersson Lars G. M.; Langhoff Stephen R.; Chong Delano P.

Theoretical study of the electric dipole moment function of the ClO molecule
J. Chem. Phys. 85, 2836 (1986)
NASA Ames Research Center, Moffett Field, California 94035
89.
1986

Pettersson Lars G. M.; Bauschlicher Charles W.; Hussla Ingo

Summary Abstract: Vibrations of ammonia on the Cu(100) surface
J. Vac. Sci. Technol. A 4, 1470 (1986)
NASA/Ames Research Center, Moffett Field, California 94035
90.
1986

Bauschlicher Charles W.; Pettersson Lars G. M.

The structure of small metal clusters
J. Chem. Phys. 84, 2226 (1986)
NASA Ames Research Center, Moffett Field, California 94035
91.
1986

Pettersson Lars G. M.; Bagus Paul S.

Adsorbate ionicity and surface‐dipole‐moment changes; Cluster‐model studies of Cl/Cu(100) and F/Cu(100)
Phys. Rev. Lett. 56, 500 (1986)
IBM Research Laboratory, San Jose, California 95193
92.
1985

Pettersson Lars G. M.; Siegbahn Per E. M.

The effect of 3d shell back bonding on the binding of chlorine containing molecules
J. Chem. Phys. 83, 3538 (1985)
Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S‐11346 Stockholm, Sweden;

Co-authors

Co-publications
50

Nilsson, Anders
19

Ogasawara, Hirohito
15

Nordlund, Dennis
14

Nyberg, Mats
12

Odelius, Michael
10

Ågren, Hans
8

Triguero, Luciano
8

Karis, Olof
7

Takahashi, Osamu
7

Hasselström, Jörgen
6

Ljungberg, Mathias P.
6

Föhlisch, Alexander
6

Öström, H
6

Wernet, Ph.
6

Bergmann, Uwe