The electronic structure and chemical bond formation in model adsorbates of biological interest
J. Hasselström, O. Karis, M. Nyberg, L.G.M. Pettersson, M. Weinelt, N. Wassdahl and A. Nilsson

submitted to Phys. Rev. Letters (99-06-14).
Metal Oxides: O(2-) Chemistry and Dynamical Effects on Oxide Reactivity
L. Triguero, S. de Carolis, M. Baudin, M. Wójcik, K. Hermansson,
M.A. Nygren and L.G.M. Pettersson

Faraday Discussion Meeting 114.
Calculations of UV photoelectron binding energies using Kohn-Sham theory and transition potentials
O. Plashkevych, H. Ågren, L. Karlsson and L.G.M. Pettersson

submitted to J. Electron Spec. Rel. Phen. (99-06-18).
The electronic structure of glycine adsorbed on Cu(110)
M. Nyberg, L.G.M. Pettersson, O. Karis, J. Hasselströaut;m,
N. Wassdahl, M. Weinelt and A. Nilsson

submitted to J. Phys. Chem. (99-06-30).
Symmetry of bonding states of chemisorbed organic molecules
determined by resonant inelastic X-ray scattering
P. Väaut;terlein, L. Triguero, M. Weinelt, A. Föaut;hlisch, J. Hasselströaut;m, L.G.M. Pettersson, Y. Luo, H. Ågren and A. Nilsson, submitted to New J. Phys. (99-06-30).
The bonding of CO to Metal Surfaces
A. F{öaut;}hlisch, P. Bennich, J. Hasselstr{öaut;}m, O. Karis, A. Nilsson, M. Nyberg, L. Triguero and L.G.M. Pettersson

submitted to J. Chem. Phys. (99-06-30).
The bonding of simple carboxylic acids on Cu(110).
O. Karis, J. Hasselström, N. Wassdahl, M. Weinelt, A. Nilsson, M. Nyberg, L.G.M. Pettersson, J. Stöhr and G. Samant

submitted to J. Chem. Phys. (99-08-26).
Probing Chemical Bonding in Adsorbates using X-ray Emission Spectroscopy.
A. Nilsson, J. Hasselström, A. Föhlisch, O. Karis L.G.M. Pettersson, M. Nyberg and L. Triguero

submitted to J. Electron Spec. Rel. Phen. (99-06-01)
The Ground State Picture of X-Ray Emission Spectroscopy on Adsorbates: CO adsorbed on Cu(100).
A. Föhlisch, P. Bennich, J. Hasselström, O. Karis, A. Nilsson, L. Triguero, M. Nyberg and L.G.M Pettersson.

submitted to Phys. Rev. B (99-06-01)
Core-hole effects in the X-ray absorption spectra of fullerenes.
M. Nyberg, Y. Luo, L. Triguero, L.G.M. Pettersson and H. Ågren

Phys. Rev. B: in press.
A theoretical investigation of sulphur K-shell X-ray absorption of cysteine.
Y. Mochizuki, H. Ågren, L.G.M. Pettersson and V. Carravetta.

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

Chem. Phys. Letters, in press.
Separate state versus transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shift
L. Triguero, O. Plashkevych, L.G.M. Pettersson, H. Ågren

JESRP: in press Abstract Full article
Resonant soft emission spectroscopy of surface adsorbates: Theory, computations and measurements of ethylene and benzene on Cu(110)
L. Triguero, L.G.M. Pettersson, H. Ågren, P. Väterline, M. Weinelt, A. Föhlisch, J. Hasselström, O. Karis, A. Nilsson

Physical Review B. 59(7),5189-5199 (1999). Abstract Full article
Ammonia adsorbed on Cu(110): An angle resolved X-ray emission and ab initio study.
J. Hasselström, A. Föhlisch, O. Karis, M. Weinelt, N. Wassdahl, A. Nilsson, M. Nyberg, L.G.M. Pettersson, M.G. Samant and J. Stöhr

J. Chem. Phys. 110, 4880 (1999). Abstract Full article
Core electron spectroscopy of chromium hexacarbonyl. A comparative theoretical and experimental study.
Li Yang, Hans Ågren, Lars G.M. Pettersson, Jinghua Guo, Conny Såthe, Alexander Fölisch, Anders Nilsson, and Joseph Nordgren

Physica Scripta 59, 138 (1999).
Structure and Electronic Properties of Ca-doped CeO2: An Experimental and Theoretical Study
Stefano de Carolis, José Luis Pascual, Lars G.M. Pettersson, Micael Baudin, Mark Wójcik, Kersti Hermansson, Anders Palmqvist and Mamoun Mohammed

J. Phys. Chem. 103 , 7627 (1999). Abstract Full article
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 (1998) 255-260
F. Illas, G. Pacchioni, A. Pelmenschikov, L.G.M. Pettersson, C. Pisani, R. Dovesi, K.M. Neymann and N. Rösch

Chem. Phys. Letters. 306, 202 (1999).
Interpretation of X-ray Emission Spectra: NO adsorbed on Ru(001).
M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, M. Stichler, D. Menzel, W. Wurth, L.G.M. Pettersson and A. Nilsson

J. Chem. Phys. 111, 4704 (1999).
MO and DFT approaches to the calculation of X-ray absorption and emission spectra
L. Triguero, L.G.M. Pettersson

Surface Science 398, 70 (1998) Full article
The nature of the surface chemical bond in N2 on Ni(100) studied by X-ray emission spectroscopy and ab initio calculations
P. Bennich, A. Nilsson, T. Wiell, O. Karis, M. Weinelt, N. Wassdahl, M. Nyberg, L.G.M. Pettersson, J. Stöhr and M. Samant

Phys. Rev. B: 57, 9275 (1998).
The electronic structure of TiCl: ligand field versus density functional calculations
C. Focsa, M. Bencheikh and L.G.M. Pettersson.

J. Phys. B. 31, 2857 (1998).
The adsorption structure of glycine adsorbed on Cu(110); Comparison to acetate/Cu(110).
J. Hasselström, O. Karis, M. Weinelt, N. Wassdahl, A. Nilsson, M. Nyberg, L.G.M. Pettersson, M.G. Samant and J. Stöhr.

Surf. Sci. 407, 221 (1998).
Spin uncoupling in surface chemisorption of unsaturated hydrocarbons
L. Triguero, L.G.M. Pettersson, Boris Minaev, H. &Agren;gren

Journal of Chemical Physics 108, 1193 (1998) Full article
Benzene adsorbed on Cu(110): Theoretical X-ray absorption, emission and shake calculations
L.G.M. Pettersson, H. Ågren, Y.Luo, L. Triguero

Surface Science. 408,1-3,pp1-20,(1998) Full article
Calculations of X-ray spectra of free and chemisorbed molecules by means of DFT and transition potential theory
L. Triguero, L.G.M. Pettersson, H. Ågren

Physical Review B. 58,12,8097-8110,1998 Full article
Electron Energy Loss Spectroscopy (EELS) of Thermally Evaporated Cu and Small Size-selected Cu Clusters Deposited on MgO(100)/Mo(100)
M.-H. Schaffner, F. Patthey, W.-D. Schneider and L.G.M. Pettersson.

Surface Science 402/404, 450 (1998).
Calculations of X-ray Emission Spectra of Molecules and Surfaces Adsorbates by Means of Density Functional Theory
L. Triguero, L.G.M. Pettersson, H. Ågren

Journal of Physical Chemistry A. 102, 10599-10607, 1998 Full article
Quantum Chemical Studies of the Effect on Silicate Mineral Dissolution Rates by Adsorption of Alkali Metals.
H. Strandh, L.G.M. Pettersson, L. Sjöberg and U. Wahlgren

Geochimica and Cosmochimica Acta. 61, 2577 (1997).
On the initial and final state rules for predicting near-edge X-ray absorption intensities
Li Yang, Hans Ågren, Lars G.M. Pettersson and Vincenzo Carravetta

J. Electron Spectroscopy and Related Phenomena, in press.
Electrostatic Potential from Embedded Clusters
José-Luis Pascual and Lars G.M. Pettersson,

Chem. Phys. Letters. 270 (1997) 351.
Theoretical Modelling of Chemisorption and Reactions on Metal-Oxide Surfaces.
Lars G.M. Pettersson, Martin A. Nygren, Mats Nyberg and José-Luis Pascual

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).
Calculations of NEXAFS spectra of substituted benzenes
L. Yang, O. Plachkevytch, H. Ågren and L.G.M. Pettersson

J. Phys. IV France 7, C2-217 (1997).
Self-Consistent field calculations of X-ray emission spectra of surface adsorbates and polymers
H. Ågren, L.G.M. Pettersson, V. Carravetta, Y. Luo, L. Yang and O. Vahtras

J. Phys. IV France. 7, C2-515 (1997).
Ab-initio static exchange calculations of shake-up spectra of molecules and surface adsorbates
V. Carravetta, L. Yang, O. Vahtras, H. Ågren and L.G.M. Pettersson

J. Phys. IV France. 7 C2-519 (1997).
Direct SCF - Direct Static Exchange Calculations of Electronic Spectra
H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson, Theoretical Chemistry Accounts. 97, 14 (1997)

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

Phys Rev B, 56, 7716 (1997).
Substituted benzenes as building blocks in NEXAFS
O. Plashkevytch, L. Yang, O. Vahtras, H. Ågren and L.G.M. Pettersson

Chem. Phys. 222, 125 (1997).
Assembly and decomposition of building blocks to analyze polymer NEXAFS spectra
L.G.M. Pettersson, H. Ågren, B.L. Schürmann, A. Lippitz and W.E.S. Unger

Int. J. Quantum Chem. 63, 749 (1997).
New Developments and Aspects of Computational Chemistry
Lars G.M. Pettersson

Proceedings of the Second National Vietnamese Seminar on Informatics Applied to Chemistry, Hanoi 2-3/5 1996.
On the interpretation of the NEXAFS spectrum of molecular oxygen
Vincenzo Carravetta, Hans Ågren, Li Yang and Lars G.M. Pettersson

Chem. Phys. Letters 259, 21 (1996).
Theoretical Models of the Polar Cu$_2$O(100) Cu$^+$-terminated Surface
M.A. Nygren, L.G.M. Pettersson, A. Freitag, V. Staemmler, D.H. Gay and A.L. Rohl

J. Phys. Chem. 100, 294 (1996)
\item{\bf 91.} M. Schöaut;nnenbeck, 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 {\bf 347} 337 (1996).
\item{\bf 92.} Martin A. Nygren and Lars G.M. Pettersson, ``H$_2$O interaction with the polar Cu$_2$O(100) surface: A theoretical study'', J. Phys. Chem. {\bf 100}, 1874 (1996).
\item{\bf 93.} 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. {\bf 369}, 146 (1996).
\item{\bf 94.} 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. {\bf 365}, 581 (1996).
\item{\bf 95.} 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 {\bf 53}, 16074 (1996).
\item{\bf 96.} Mats Nyberg, Martin A. Nygren, Lars G.M. Pettersson, David H. Gay and Andrew Rohl, ``Hydrogen Dissociation on Reconstructed ZnO Surfaces'', J. Phys. Chem. {\bf 100}, 9054 (1996).
\item{\bf 97.} 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 {\bf 54}, 614 (1996).
\item{\bf 98.} 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 {\bf 94}, 297 (1996).
\item{\bf 100.} Martin A. Nygren and Lars G.M. Pettersson, ``Comparing Ab Initio Computed Energetics with Thermal Experiments in Surface Science'', J. Chem. Phys. {\bf 105}, 9339 (1996).
\item{\bf 102.} Vincenzo Carravetta, Hans Ågren, Li Yang and Lars G.M. Pettersson, ``On the interpretation of the NEXAFS spectrum of molecular oxygen'', Chem. Phys. Letters {\bf 259}, 21 (1996).