List of Publications
(Updated October 10, 2003)

  • 1. U. Gelius, B. Roos and P. Siegbahn, Ab Initio MO-SCF Calculations of ESCA Shifts in Sulphur Containing Molecules, Chem. Phys. Letters 4 (1970) 471.

  • 2. B. Roos and P. Siegbahn, Polarization Functions for First and Second Row Atoms in Gaussian Type MO-SCF Calculations, Theor. Chim. Acta 17 (1970) 199.

  • 3. B. Roos and P. Siegbahn, Gaussian Basis Sets for the First and Second Row Atoms, Theor. Chim. Acta 17 (1970) 209.

  • 4. P. Siegbahn, Ab Initio Calculations on Furan with a New Computer Program, Chem. Phys. Letters 8 (1971) 245.

  • 5. B. Roos and P. Siegbahn, MO-SCF-LCAO Studies of Sulphur Compounds. II. H$_2$S and SO$_2$, Theor. Chim. Acta 21 (1971) 368.

  • 6. U. Gelius, B. Roos and P. Siegbahn, MO-SCF-LCAO Studies of Sulphur Compounds. II. The Sulphate Ion, Theor. Chim. Acta 23 (1971) 59.

  • 7. U. Gelius, B. Roos and P. Siegbahn, MO-SCF-LCAO Studies of Sulphur Compounds. III. Thiophene, Theor. Chim. Acta 27 (1972) 171.

  • 8. P. Dejardin, E. Kochanski, A. Veillard, B. Roos and P. Siegbahn, MC-SCF and CI-calculations for the Ammonia Molecule, J. Chem. Phys. 59 (1973) 5546.

  • 9. I. Fischer-Hjalmars and P. Siegbahn, A Comparative Ab Initio Study of Ethylene, Acetylene and Benzene, Theor. Chim. Acta 31 (1973) 1.

  • 10. B. Roos and P. Siegbahn, Large Scale CI-calculations for Studies of Energy Surfaces for Chemical Reactions, Proceedings of the Sixth Jerusalem Symposium on Quantum Chemistry and Biochemistry, 1973.

  • 11. J. Kowalewski, B. Roos, P. Siegbahn and R. Vestin, Large Configuration Interaction Calculations of Nuclear Spin-Spin Coupling Constants I. HD Molecule, Chem. Phys. 3 (1974) 70.

  • 12. E. Kochanski, B. Roos, P. Siegbahn and M.H. Wood, Ab Initio SCF-CI Studies of the Intermolecular Interaction Between Two Hydrogen Molecules Near the van der Waals Minimum, Theor. Chim. Acta 32 (1973) 151.

  • 13. P. Siegbahn, Calculation of Molecular Wave-functions by Large-Scale Non-empirical Methods with Applications to Chemical Problems, Ph.D. thesis, USIP Report 73-14, October 1973.

  • 14. P. Siegbahn, On the Direct Configuration Interaction Method from Molecular Integrals, in Proceedings of SRC Atlas Symposium No. 4, "Quantum Chemistry - the State of the Art" (edited by V.R. Saunders and J. Brown 1974).

  • 15. P. Siegbahn and H.F. Schaefer, Potential Energy Surfaces for H + Li$_2$ $\rightarrow$ LiH + Li. Ground State Surface From Large Scale Configuration Interaction. J. Chem. Phys. 62 (1975) 3488.

  • 16. B.J. Garrison, W.A. Lester, P. Siegbahn and H.F. Schaefer, Effect of Electron Correlation on the H$_2$CO-He Interaction Potential, J. Chem. Phys. 63 (1975) 4167.

  • 17. B.O. Roos and P.E.M. Siegbahn, The Direct Configuration Interaction Method for Studies of Chemical Reactions, in Proceedings of the Third Strasbourg Seminar on Computational Methods in Molecular Physics, 1975.

  • 18. J. Kowalewski, B. Roos, P. Siegbahn and R. Vestin, Large Configuration Interaction Calculations of Nuclear Spin-Spin Coupling Constants II. Some Polyatomic Molecules, Chem. Phys. 9 (1975) 29.

  • 19. O. Goscinski, M. Hehenberger, B. Roos and P. Siegbahn, Transition Operators for Molecular $\Delta$E$_{SCF$ Calculations: Ionization in Water and Furan, Chem. Phys. Letters 33 (1975) 427.

  • 20. S.Green, H. Schor, P. Siegbahn and P. Thaddeus, Theoretical Investigation of Protonated Carbon Dioxide, Chem. Phys. 17 (1976) 479.

  • 21. M. Jaszunski, E. Kochanski and P. Siegbahn, Ab Initio Calculations on the H$_4$ van der Waals Dimer: Perturbation Dispersion Energy Versus CI Treatment, Mol. Phys. 33 (1977) 139.

  • 22. B.O. Roos and P.E.M. Siegbahn, The Direct Configuration Interaction Method from Molecular Integrals, in Modern Theoretical Chemistry, Volume 3. Methods of Electronic Structure, edited by H.F. Schaefer III (Plenum, New York, 1977).

  • 23. B.O. Roos and P. Siegbahn, The Methylene Singlet-Triplet Separation. An Ab Initio Configuration Interaction Study, J. Am. Chem. Soc. 99 (1977) 7716.

  • 24. P.E.M. Siegbahn, The Direct Configuration Interaction Method with a Contracted Configuration Expansion, Chem. Phys. 25 (1977) 197.

  • 25. K.S.E. Niblaeus, B.O. Roos and P.E.M. Siegbahn, Theoretical Study of the Stability of the H$_3$O Radical Based on Ab Initio UHF-CI Calculations, Chem. Phys. 25 (1977) 207.

  • 26. K.S.E. Niblaeus, B.O. Roos and P.E.M. Siegbahn, UHF-CI Studies of Energy Barriers for the Abstraction and Exchange Reactions in the system H + CH$_4$, Chem. Phys. 26 (1977) 59.

  • 27. G. Karlström, B.O. Roos and P.E.M. Siegbahn, A Critical Study of Basis Set Effects and the Use of Approximate Natural Orbitals in SCF-CI Calculations of Molecular Geometries and Heat of Reactions, Theor. Chim. Acta 48 (1978) 59.

  • 28. J. Almlöf, B. Roos and P. Siegbahn, An MC-SCF Computation Scheme for Large Scale Calculations on Polyatomic Systems, Computers and Chemistry 2 (1978) 89.

  • 29. P. Siegbahn and B. Liu, An Accurate Three-Dimensional Potential Energy Surface for H$_3$, J. Chem. Phys. 68 (1978) 2457.

  • 30. P.E.M. Siegbahn, Multiple Substitution Effects in Configuration Interaction Calculations, Chem. Phys. Letters 55 (1978) 386.

  • 31. M.R.A. Blomberg and P.E.M. Siegbahn, The Beryllium Dimer, a Critical Test Case of MBPT- and CI-methods, Intern. J. Quantum Chem. 14 (1978) 583.

  • 32. B.O. Roos and P.E.M. Siegbahn, A Direct CI-method with a Multi-Configurational Reference State, Intern. J. Quantum Chem. 48 (1980) 157.

  • 33. P.E.M. Siegbahn, Generalizations of the Direct CI-method Based on the Graphical Unitary Group Approach. I. Single Replacements from a Complete CI Root Function of any Spin. First Order Wavefunctions, J. Chem. Phys. 70 (1979) 5391.

  • 34. J. Kowalewski, A. Laaksonen, B. Roos and P. Siegbahn, Finite Perturbation - Configuration Interaction Calculations of Nuclear Spin-Spin Coupling Constants. I. The First Row Hydrides and the Hydrogen Molecule, J. Chem. Phys. 71 (1979) 2896.

  • 35. P.E.M. Siegbahn, Generalizations of the Direct CI-method Based on the Graphical Unitary Group Approach. II. Single and Double Substitutions from any Set of Reference Configurations, J. Chem. Phys. 72 (1980) 1647.

  • 36. P. Siegbahn, A. Heiberg, B. Roos and B. Levy, A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method, Physica Scripta 21 (1980) 323.

  • 37. A. Laaksonen, J. Kowalewski and P. Siegbahn, Finite Perturbation - Configuration Interaction Calculations of Nuclear Spin-Spin Coupling Constants. II. Vicinal Proton-Proton Coupling in Ethane, Chem. Phys. Letters 69 (1980) 109.

  • 38. B.O. Roos, P.R. Taylor and P.E.M. Siegbahn, A Complete Active Space SCF method (CASSCF) Using a Density Matrix Formulated Super-CI approach, Chem. Phys. 48 (1980) 157.

  • 39. P.E.M. Siegbahn, Direct Configuration Interaction with a Reference State Composed of many Reference Configurations, Intern. J. Quantum Chem. 18 (1980) 1229.

  • 40. P.E.M. Siegbahn, Factorization of the Direct CI Coupling Coefficients into Internal and External parts, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, edited by J. Hinze (springer-Verlag, Berlin, 1981), p.119.

  • 41. P.E.M. Siegbahn, J. Almlöf, A. Heiberg and B.O. Roos, The Complete Active Space SCF (CASSCF) Method in a Newton-Raphson Formulationm with Application to the HNO-molecule, J. Chem. Phys. 74 (1981) 2384.

  • 42. M.R.A. Blomberg, P.E.M. Siegbahn and B.O. Roos, The Ground State Potential Curve of the Beryllium Dimer, Intern J. Quantum Chem. S14 (1980) 229.

  • 43. B. Jönsson, B.O. Roos, P.R. Taylor and P.E.M. Siegbahn, MCSCF-CI Calculations of the Ground State Potential Curves of LiH, Li$_2$ and F$_2$, J. Chem. Phys. 74 (1981) 4566.

  • 44. B.O. Roos and P.E.M. Siegbahn, The Complete Active Space SCF Program Systems, Proceedings from the NRCC Workshop on Recent Developments and Applications of Multiconfigurational Hartree-Fock (MCHF) Methods, July 14-16, 1980.

  • 45. P.E.M. Siegbahn, Large Scale Contracted MC-CI Calculations on Acetylene and its Dissociation into two CH($^2\Pi$) Radicals, J. Chem. Phys. 75 (1981) 2314.

  • 46. M.R.A. Blomberg and P.E.M. Siegbahn, The Ground State Potential Curve for F$_2$, Chem. Phys. Letters 81 (1981) 4.

  • 47. B.O. Roos, P. Linse, P.E.M. Siegbahn and M.R.A. Blomberg, A Simple Method for the Evaluation of the Second-Order Perturbation Energy from External Double-Excitations with a CASSCF Reference Wave Function, Chem. Phys. 66 (1982) 197.

  • 48. P.E.M. Siegbahn, The Externally Contracted CI Method, in Current Aspects of Quantum Chemistry: Proceedings of the International Congress, Barcelona, Spain, 28 September-3 October 1981, edited by R. Carbo (Elsevier, Amsterdam, 1981).

  • 49. M. Larsson, M.R.A. Blomberg and P.E.M. Siegbahn, Theoretical and Experimental Studies of a New Predissociation of CCl, Mol. Phys. 46 (1982) 365.

  • 50. P.E.M. Siegbahn, Double Ionization of Methane, Chem. Phys. 66 (1982) 443.

  • 51. M.R.A. Blomberg, P.E.M. Siegbahn and B.O. Roos, A Theoretical Study of NiH, Mol. Phys. 47 (1982) 127.

  • 52. W.P. Kraemer, B.O. Roos and P.E.M. Siegbahn, MCSCF and Multi-Reference CI Calculations of the Potential Energy Surface for Ground State H$_2$O, Chem. Phys. 69 (1982) 305.

  • 53. C.W. Bauschlicher, Jr, S.P. Walch and P.E.M. Siegbahn, On the Nature of the Bonding in Cu$_2$, J. Chem. Phys. 76 (1982) 6015.

  • 54. P.E.M. Siegbahn, The Externally Contracted CI Method Applied on N$_2$, Intern. J. Quantum Chem. 23 (1983) 1869.

  • 55. U. Brandemark and P.E.M. Siegbahn, Dissociation of Diimide, Theor. Chim. Acta 66 (1984) 217.

  • 56. L.G.M. Pettersson, P.E.M. Siegbahn and O. Gropen, The Binding of ClF$_3$, Mol. Phys. 48 (1983) 871.

  • 57. M.R.A. Blomberg and P.E.M. Siegbahn, Singlet and Triplet Energy Surfaces of NiH$_2$, J. Chem. Phys. 78 (1983) 5682.

  • 58. M. Larsson, P.E.M. Siegbahn and H. Ågren, Investigations of the Radiative Properties of the CN Red and Violet Systems, Astrophys. J. 272 (1983) 369.

  • 59. P.E.M. Siegbahn, J. Pacansky and M. Yoshimine, A Theoretical Study of the Lowest Singlet and Triplet Surfaces of C$_2$H$_2$S, J. Chem. Phys. 78 (1983) 1384.

  • 60. M. Larsson and P.E.M. Siegbahn, A Theoretical Study of the Radiative Lifetime of the CH A$^2\Delta$-state, J. Chem. Phys. 79 (1983) 2270.

  • 61. M. Larsson and P.E.M. Siegbahn, The Radiative Lifetime of the A$^1\Pi$-state of CH$^+$ Calculated from Long CASSCF-expansions, Chem. Phys. 76 (1983) 175.

  • 62. P. Habitz, P. Bagus, P. Siegbahn and E. Clementi, Electronic Correlation Contribution to the Three-body Potentials for Water Trimers, Intern. J. Quantum Chem. 23 (1983) 1803.

  • 63. U. Brandemark and P.E.M. Siegbahn, The Reactions Between Negative Hydrogen Ions and Silane, Theor. Chim. Acta 66 (1984) 233.

  • 64. P.E.M. Siegbahn, An Investigation of NO$_3$ as a Possible Intermediate in the Oxidation of Nitric Oxide, J. Comp. Chem. 6 (1985) 182.

  • 65. B.O. Roos, A.J. Sadlej and P.E.M. Siegbahn, Complete Active Space (CAS) SCF and Contracted CI Study of the Correlation in Ne, F, Ne$^+$ and F$^-$, Phys. Rev. A26 (1982) 1192.

  • 66. S.P. Walch, C.W. Bauschlicher, Jr., P.E.M. Siegbahn and H. Partridge, All Electron GVB/CI Potential Curves for the X$^1\Sigma_g^+$ State of Cs$_2$, Chem. Phys. Letters 92 (1982) 54.

  • 67. C. Nelin, B.O. Roos, A.J. Sadlej and P.E.M. Siegbahn, Complete Active Space (CAS) SCF and Externally Contracted Multireference CI Studies of Atomic and Molecular Properties. Static Dipole Polarizabilities of F, F$^-$ and Ne, J. Chem. Phys. 77 (1982) 3607.

  • 68. B.C. Laskowski, S.R. Langhoff and P.E.M. Siegbahn, Theoretical Determination of the X$^2\Sigma^+$ and A$^2\Pi$ Potentials of CsO using Relativistic Effective Core Potentials, Intern. J. Quantum Chem. 23 (1983) 483.

  • 69. M.R.A. Blomberg and P.E.M. Siegbahn, An Important Bound Singlet State of NiH$_2$, J. Chem. Phys. 78 (1983) 986.

  • 70. M. Blomberg, U. Brandemark, L. Pettersson and P. Siegbahn, Contracted CI Calculations on Models for Catalytic Reactions involving Transition Metals, Intern. J. Quantum Chem. 23 (1983) 855.

  • 71. P.E.M. Siegbahn, The Direct CI Method, in NATO Advanced Study Institute on Methods in Computational Molecular Physics, eds. G.H.F. Diercksen and S. Wilson, Bad Windsheim, 1982.

  • 72. M. Hotokka. B. Roos and P. Siegbahn, A CASSCF Study of The Reaction of Singlet Molecular Oxygen with Ethylene. Reaction Paths with C$_{2v$ and C$_s$ Symmetries, J. Am. Chem. Soc. 105 (1983) 5263.

  • 73. C.W. Bauschlicher, Jr., S.P. Walch and P.E.M. Siegbahn, On the Nature of the Bonding in Cu$_2$ - an Ab Initio Viewpoint, J. Chem. Phys. 78 (1983) 3347.

  • 74. S.Larsson, B.O. Roos and P.E.M. Siegbahn, An Ab Initio SCF-CI Study of the Electronic Structure and Spectrum of CuF$_2$, Chem. Phys. Letters 96 (1983) 436.

  • 75. H. Partridge, C.W. Bauschlicher, Jr. and P.E.M. Siegbahn, Theoretical Study of the Lithium Dimer and its Anion, Chem. Phys. Letters 97 (1983) 198.

  • 76. M.R.A. Blomberg, U. Brandemark and P.E.M. Siegbahn, A Theoretical Investigation of the Elimination and Addition Reactions of Methane and Ethane with Nickel, J. Am. Chem. Soc. 105 (1983) 5557.

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

  • 78. 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 (H$_2$O)$_2$Pd, J. Phys. Chem. 88 (1984) 4617.

  • 79. M. Blomberg, U. Brandemark, L. Pettersson, P. Siegbahn and M. Larsson, The CASSCF and Contracted CI Methods Applied to Three Different Chemical Problems, in Molecular Properties: Proceedings of the CCP1 Study Weekend Cambridge, 25-27 March 1983, edited by R.D. Amos and M.F. Guest, Daresbury Warrington.

  • 80. B.H. Lengsfield, P.E.M. Siegbahn and B. Liu, Ab-Initio Assignment of the UV Spectra of the Ethyl, Isopropyl and t-Butyl Radicals, J. Chem. Phys. 81 (1984) 710.

  • 81. P.E.M. Siegbahn, M.R.A. Blomberg and C.W. Bauschlicher, Jr, Potential Energy Surface for XH$_2$; X = Fe, Co and Cu, J. Chem. Phys. 81 (1984) 1373.

  • 82. C.W. Bauschlicher and P.E.M. Siegbahn, On the Low-Lying States of TiC, Chem. Phys. Letters 104 (1984) 331.

  • 83. J.-E. Bäckvall, E.E. Björkman, L.Pettersson and P. Siegbahn, Reactivity of Coordinated Nucleophiles Towards Cis-Migration in $\Pi$-Olefinpalladium Complexes, J. Am. Chem. Soc. 106 (1984) 4369.

  • 84. L. Asplund, U. Gelius, S. Hedman, K. Helenelund, K. Siegbahn and P.E.M. Siegbahn, Vibrational Structure and Lifetime Broadening in Core Ionized Methane, J. Phys. B : At. and Mol. Physics 18 (1985) 1569.

  • 85. H.E. Hunzicker, H. Kneppe, A.D. McLean, P. Siegbahn and H.R. Wendt, Visible Electronic Absorption Spectrum of Vinyl Radical, Can. J. Chem. 61 (1983) 993.

  • 86. P.E.M. Siegbahn, M.R.A. Blomberg and C.W. Bauschlicher, The Dissociation of H$_2$ on the Ni(100) Surface, J. Chem. Phys. 81 (1984) 2103.

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

  • 88. K.B. Mathisen and P.E.M. Siegbahn, CASSCF and Contracted CI Calculations on the HO$_3$ Radical, Chem. Phys. 90 (1984) 225.

  • 89. P.E.M. Siegbahn and M.R.A. Blomberg, A Theoretical Study of the Interaction of Iron and Nickel with Nitrogen, Chem. Phys. 87 (1984) 189.

  • 90. P.E.M. Siegbahn, A New Direct CI Method for Large CI Expansions in a Small Orbital Space, Chem. Phys. Letters 109 (1984) 417.

  • 91. M.R.A. Blomberg, U.B. Brandemark, P.E.M. Siegbahn, K. Broch Mathisen and G. Karlström, The Interaction Between Nickel and the Ligand Groups Carbonyl, Water and Phosphine, J. Phys. Chem. 89 (1985) 2171.

  • 92. P.-O. Widmark, B.O. Roos and P.E.M. Siegbahn, The Singlet and Triplet Potential Surfaces for the Ni(C$_2$H$_4$) Complex. A CASSCF-CI Study, J. Phys. Chem. 89 (1985) 2180.

  • 93. H.P. Lüthi, P.E.M. Siegbahn and J. Almlöf, The Effect of Electron Correlation on the Metal-Ligand Interaction in Fe(CO)$_5$, J. Phys. Chem. 89 (1985) 2156.

  • 94. 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 (1985) 1149.

  • 95. P.E.M. Siegbahn, The Current Status of the MC-CI Method as Applied to Molecules Containing Transition Metal Atoms, Faraday Symp. Chem. Soc. 19 (1984) 97.

  • 96. H.P. Lüthi, P.E.M. Siegbahn, J. Almlöf, K. Faegri and A. Heiberg, The Effect of Electron Correlation on the Metal-Ligand Bond in Ferrocene, Chem. Phys. Letters 111 (1984) 1.

  • 97. M.R.A. Blomberg, P.E.M. Siegbahn and A. Strich, A Theoretical Study of the Interaction Between Nickel and Oxygen, Chem.Phys. 97 (1985) 287.

  • 98. J.-E. Bäckvall, 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 (1985) 7408.

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

  • 100. U. J{\orgensen, J. Almlöf, M. Larsson and P. Siegbahn, CASSCF and CCI Calculations of the Vibrational Band- Strengths of HCN, J. Chem. Phys. 83 (1985) 3034.

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

  • 102. P.E.M. Siegbahn, Multireference CCI Calculations on the Bond Distance and Dissociation Energies of Methane, Chem. Phys. Letters 119 (1985) 515.

  • 103. P.E.M. Siegbahn and U.B. Brandemark, The Structural Preference of Two Ethylene Ligands Bound to a Nickel Atom, Theor. Chim. Acta. 69 (1986) 119.

  • 104. R. Wiest, A. Strich, J. Demuynck, M. Benard and P.E.M. Siegbahn, Singles on Multiple-Reference CI : A Treatment of the Left-Right Correlation in Multiple Metal-Metal Bonds. II. Application to Cr$_2$H$_6$, Chem. Phys. Letters 122 (1985) 453.

  • 105. M. Blomberg, U. Brandemark, I. Panas, P. Siegbahn and U. Wahlgren, Accurate Studies on the Structure and Reactivity of Transition Metal Complexes and Clusters, in "Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry", Strasbourg 1985.

  • 106. L.G.M. Pettersson and P.E.M. Siegbahn, Accurate Effective Core Potential for Germanium. Application to the Singlet-Triplet Splitting in GeH$_2$, Chem. Phys. 105 (1986) 355.

  • 107. M.R.A. Blomberg, U.B. Brandemark and P.E.M. Siegbahn, The Binding in Transition Metal-Water Complexes, Chem. Phys. Letters 126 (1986) 317.

  • 108. P. Lindberg, D. Noreus, M.R.A. Blomberg and P.E.M. Siegbahn, Transition Metal-Hydrogen Complexes in the Mg$_2$NiH$_4$- and Mg$_2$FeH$_6$- Crystals Described by Quantum Chemical Calculations, J. Chem. Phys. 85 (4530) 1986.

  • 109. C.W. Bauschlicher,Jr and P.E.M. Siegbahn, A Comparison of the Bonding in Cr(NO)$_4$ and Ni(CO)$_4$, J. Chem. Phys. 85 (1986) 2802.

  • 110. I. Panas, P. Siegbahn and U. Wahlgren, Model Studies of the Chemisorption of Hydrogen and Oxygen on Nickel Surfaces. I. The Design of a One Electron Effective Core Potential Which Includes 3d Relaxation Effects, Chem. Phys. 112 (1987) 325.

  • 111. M.R.A. Blomberg, P.E.M. Siegbahn and J.-E. Bäckvall, A Theoretical Study of the Cyclopropane Ring Opening by Palladium(II), J. Am. Chem. Soc. 109 (1987) 4450.

  • 112. A. Dedieu, S. Sakaki, A. Strich and P.E.M. Siegbahn, Theoretical Study of CO Insertion Reactions: The Assessment of Electron Correlation Effects, Chem. Phys. Letters 133 (1987) 317.

  • 113. C.W. Bauschlicher,Jr, L.G.M. Pettersson and P.E.M. Siegbahn, The Bonding in FeN$_2$, FeCO and Fe$_2$N$_2$: Model Systems for Side-on Bonding of CO and N$_2$, J. Chem. Phys. 87 (1987) 2129.

  • 114. I. Panas, P. Siegbahn and U. Wahlgren, Model Studies of the Chemisorption of Hydrogen and Oxygen on Nickel Surfaces. II. Atomic Chemisorption on Ni(100), Theor. Chim. Acta 74 (1988) 167.

  • 115. P. Siegbahn, M. Blomberg, I. Panas and U. Wahlgren, A Comparison of the On Top Dissociation of H$_2$ on Ni(100) and Cu(100), Theor. Chim. Acta 75 (1989) 143.

  • 116. A. Mattsson, I. Panas, P. Siegbahn, U. Wahlgren and H. {\AA keby, Model Studies of the Chemisorption of Hydrogen and Oxygen on Cu(100), Phys. Rev. B36 (1987) 7389.

  • 117. A. Veillard, A. Strich, C. Daniel and P.E.M. Siegbahn, A CASSCF-CCI Study of the Lower Excited States of HMn(CO)$_5$ and Fe(CO)$_5$, Chem. Phys. Letters 141 (1987) 329.

  • 118. M. Blomberg, U. Brandemark, J. Johansson, P. Siegbahn and J. Wennerberg, The Frequency Shift, the Dissociation Energy and the Electron Affinity of Nickel Carbonyl, J. Chem. Phys. 88 (1988) 4324.

  • 119. I. Panas. J. Schüle, U. Brandemark, P. Siegbahn and U. Wahlgren, A Comparison of the Binding of Carbon, Nitrogen and Oxygen Atoms to Single Nickel Atoms and to Nickel Surfaces, J. Phys. Chem. 92 (1988) 3079.

  • 120. C.W. Bauschlicher,Jr, P. Siegbahn and L.G.M. Pettersson, The Atomic States of Nickel, Theor. Chim. Acta 74 (1988) 479.

  • 121. P. Bowen-Jenkins, L.G.M. Pettersson, P. Siegbahn, J. Almlöf and P.R. Taylor, On the Bond Distance in Methane, J. Chem. Phys. 88 (1988) 6977.

  • 122. M.R.A. Blomberg, U.B. Brandemark, P.E.M. Siegbahn, J. Wennerberg and C.W. Bauschlicher, Jr, The Ni-CO Binding Energy in Ni(CO)$_x$, x=1,4 - a Theoretical Investigation, J. Am. Chem. Soc. 110 (1988) 6650.

  • 123. M.R.A. Blomberg, C.B. Lebrilla and P.E.M. Siegbahn, The Binding of Carbonyl to a Single Palladium Atom and to a Palladium Dimer, Chem. Phys. Letters 150 (1988) 522.

  • 124. U.G. J{\orgensen, J. Almlöf and P.E.M. Siegbahn, CASSCF Calculations of the Vibrational Band Strengths for C$_3$, Astrophys. J. 343 (1989) 554.

  • 125. I. Panas, J. Schüle, P. Siegbahn and U. Wahlgren, On the Cluster Convergence of Chemisorption Energies, Chem. Phys. Letters 149 (1988) 265.

  • 126. J. Schüle, P. Siegbahn and U. Wahlgren, A Theoretical Study of Methyl Chemisorption on Ni(111), J. Chem. Phys. 89 (1988) 6982.

  • 127. I. Panas, P. Siegbahn and U. Wahlgren, The Mechanism for H$_2$ Dissociation on Transition Metal Clusters and Surfaces, in {\it Computational Chemistry - The Challenge of d and f Electrons, eds. D.R. Salahub and M.C. Zerner, Toronto, 1988.

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

  • 129. I. Panas, P. Siegbahn and U. Wahlgren, The Mechanism for the O$_2$ Dissociation on Ni(100), J. Chem. Phys. 90 (1989) 6791.

  • 130. I. Panas and P. Siegbahn, A Theoretical Study of the Peroxo- and Superoxo-forms of Molecular Oxygen on Metal Surfaces, Chem. Phys. Letters 153 (1988) 458.

  • 131. U. Wahlgren, L.G.M. Pettersson and P. Siegbahn, Cu 3d Covalency in Chemisorption ?, J. Chem. Phys. 90 (1989) 4613.

  • 132. M.R.A. Blomberg, J. Schüle and P.E.M. Siegbahn, Ligand Effects on the Metal-Hydrogen and Metal-Methyl Bonding - a Quantum Chemical Study, J. Am. Chem. Soc. 111 (1989) 6156.

  • 133. C.M. Marian, M.R.A. Blomberg and P.E.M. Siegbahn, Multi-reference CI and Relativistic Effects in NiH, J. Chem. Phys. 91 (1989) 3589.

  • 134. C.W. Bauschlicher,Jr., S.R. Langhoff and P.E.M. Siegbahn, On the Low-lying Singlet States of Cu$_2$O, submitted.

  • 135. J. Almlöf, B.J. DeLeeuw, P.R. Taylor, C.W. Bauschlicher, Jr and P. Siegbahn, The Dissociation Energy of N$_2$, Intern. J. Quantum Chem. S23, (1989) 345.

  • 136. P.E.M. Siegbahn, The Configuration Interaction Method in Lecture Notes in Chemistry, Springer Verlag, 1992.

  • 137. I. Panas and P.E.M. Siegbahn, The Nature of the Surface Chemical Bond - a Comparison Between the Molecular and Solid State Pictures, J. Chem. Phys. 92 (1990) 4625.

  • 138. H. Åkeby, I. Panas, L. Pettersson, P. Siegbahn and U. Wahlgren, The Electronic and Geometric Structure of the Cu$_n$ Cluster Anions, n=1,10, J. Phys. Chem. 94 (1990) 5471.

  • 139. P.E.M. Siegbahn and I. Panas, A Theoretical Study of CH$_x$ Chemisorption on the Ni(100) and Ni(111) surfaces, Surf. Sci. 240 (1990) 37.

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

  • 141. U. Wahlgren and P. Siegbahn, A Cluster Model for Reactions on Transition Metal Surfaces, in Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, (edited by F. Ruette, Kluwer Academic Publishers, Dordrecht, 1992), p39.

  • 142. P.E.M. Siegbahn and U. Wahlgren, Cluster Modelling of Chemisorption Energetics, in Reaction Energetics on Metal Surfaces: Theory and Application, (edited by E. Shustorovich, VCH Publishers, New York, 1992).

  • 143. U. Wahlgren, P. Siegbahn and J. Almlöf, Oxygen Chemisorption on Metal Surfaces using the Cluster Model: Basis Set Effects, Theor. Chim. Acta 79 (1991) 413.

  • 144. K.J. B{\orve and P.E.M. Siegbahn, A Note on the Electronic Structure of O$_2^-$, Theor. Chim. Acta. 77 (1990) 409.

  • 145. M.R.A. Blomberg, P.E.M. Siegbahn, U. Nagashima and J. Wennerberg, Oxidative Addition of Alkane C-H and C-C Bonds to Transition Metals - A Comparison Between Different Metal Atoms, J. Am. Chem. Soc. 113 (1991) 476.

  • 146. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, Atomic Rhodium and Niobium Insertion into the C-H Bond in Methane, J. Phys. Chem. 95 (1991) 4313.

  • 147. 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 (1991) 4024.

  • 148. P.E.M. Siegbahn, Side-on Binding of the Nitrogen Molecule to First Row Transition Metal Dimers, J. Chem. Phys. 95 (1991) 364.

  • 149. K.J. B{\orve and P.E.M. Siegbahn, A Theoretical Cluster Model Study of Line-Broadening Effects in Core-Level Spectra, Phys. Rev. B43 (1991) 9413.

  • 150. P.E.M. Siegbahn and U. Wahlgren, Are Atomic $3d$ Anisotropies Important for Chemisorption of Hydrogen on Cobalt ? , Chem. Phys. Letters 177 (1991) 49.

  • 151. H. Antonsson, A. Nilsson, N. M{\aa rtensson, I. Panas and P.E.M. Siegbahn, Vibrational Motion and Geometrical Structure in Adsorbed CO Studied by Core-Level Photo- Electron Spectroscopy, J. Electron Spectr. Relat. Phenom. 54/55 (1990) 601.

  • 152. U. Wilhelmsson, P.E.M. Siegbahn and R. Schinke, A Three-Dimensional Potential Energy Surface for the Reaction N$^+$($^3$P) + H$_2$($^1\Sigma_g^+$) $\longleftrightarrow$ NH$^+$(X$^2\Pi$) + H($^2$S), J. Chem. Phys. 96 (1992) 8202.

  • 153. M.R.A. Blomberg and P.E.M. Siegbahn, Pd$_2$N$_2$ as a Model for the Binding of the Nitrogen Molecule to Small Metal Clusters, Chem. Phys. Letters 179 (1991) 524.

  • 154. M.R.A. Blomberg and P.E.M. Siegbahn, A Comparison Between Multireference CI and Effective Medium Theories for Diatomic FeN, Theor. Chim. Acta 81 (1992) 365.

  • 155. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, An Important Ligand Effect in the Activation of C-H bonds by Transition Metal Complexes, New J. Chem. 15 (1991) 727.

  • 156. O. Swang, K. Faegri,Jr, O. Gropen, U. Wahlgren and P. Siegbahn, A Theoretical Study of the Chemisorption of Methane on a Ni(100) Surface, Chem. Phys. 156 (1991) 379.

  • 157. P.E.M. Siegbahn and U. Wahlgren, A theoretical study of atomic oxygen chemisorption on the Ni(100) and Ni(111) surfaces, Intern. J. Quantum Chem. 42 (1992) 1149 (The Clementi issue).

  • 158. M.A. Nygren, P.E.M. Siegbahn, U. Wahlgren and H. {\AA keby, Theoretical Ionization Energies and Geometries for Ni$_n$ (4$\leq$n$\leq$9), J. Phys. Chem. 96 (1992) 3633.

  • 159. P.E.M. Siegbahn and M. Svensson, On the Internally Contracted Multi-Reference CI Method With Full Contraction, Intern. J. Quantum Chem. 41 (1992) 153.

  • 160. M. Svensson, M.R.A. Blomberg and P.E.M. Siegbahn, The Reactions Between Second Row Transition Metals and Methane, J. Am. Chem. Soc. 113 (1991) 7076.

  • 161. M.R.A. Blomberg, P.E.M. Siegbahn, T.J. Lee, A.P. Rendell and J.E. Rice, Binding energies and bond distances of Ni(CO)$_X$, x=1,4 - an application of the CCSD(T) method, J. Chem. Phys. 95 (1991) 5898.

  • 162. P.E.M. Siegbahn, M.A. Nygren and U. Wahlgren, The Use of the Cluster Model for the Calculation of Chemisorption Energetics, in Cluster Models for Surface and Bulk Phenomena, NATO ASI Series 283, (edited by G. Pacchioni and P.S. Bagus, Plenum, New York, 1992).

  • 163. M.A. Nygren, P.E.M. Siegbahn, C. Jin, T. Guo and R.E. Smalley, Electronic Shell Closings in Metal Cluster Plus Adsorbate Systems: Cu$_7^+$CO and Cu$_{17^+$CO, J. Chem. Phys. 95 (1991) 6181.

  • 164. U. Wahlgren and P. Siegbahn, Quantum Chemical Models of Chemisorption on Metal Surfaces, in Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces, (edited by D. Salahub, Kluwer, Dordrecht, 1991).

  • 165. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, A Theoretical Study of the Reactivity of Pd-clusters with Methane, J. Phys. Chem. 96 (1992) 5784.

  • 166. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, The Mechanisms for the Reactions Between Methane and the Neutral Transition Metal Atoms from Yttrium to Palladium, J. Am. Chem. Soc. 114 (1992) 6095.

  • 167. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, Theoretical Models for Organometallic Reactions, in Energetics of Organometallic Species p.387 (edited by J.A. Martinho Simoes, Kluwer, Dordrecht, 1992).

  • 168. U. Wahlgren and P.E.M. Siegbahn, Chemisorption on Metal Surfaces. A Cluster Model Approach, in Trends in Applied Theoretical Chemistry p.1 (edited by L.A. Montero and Y.G. Smeyers, Kluwer, Dordrecht, 1992).

  • 169. P.E.M. Siegbahn, Cluster Modelling of Chemisorption: Coadsorption of CO and Alkali Metals on Cu(100), Surf. Sci. 269/270 (1992) 276.

  • 170. L.G.M. Pettersson, P. Siegbahn, H. {\AAkeby, 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.

  • 171. R. Åkesson, L.G.M. Pettersson, M. Sandström, 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 (1992) 10773.

  • 172. R. Åkesson, L.G.M. Pettersson, M. Sandström, 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 (1993) 3765.

  • 173. H. Åkeby, L.G.M. Pettersson and P.E.M. Siegbahn, Core-Correlation and the Binding Energy of Sc$_2$, J. Chem. Phys. 97 (1992) 1850.

  • 174. M.A. Nygren and P.E.M. Siegbahn, A Theoretical Study of Chemisorption of CO on Copper Clusters, J. Phys. Chem. 96 (1992) 7579.

  • 175. L.G.M. Pettersson, P.E.M. Siegbahn, M. Larsson, L. Broström and S. Mannervik, Theoretical Potential Curves for the A $^2\Pi$ and X $^2\Sigma^+$ States and a Search for the A-X Transition of NO$^{2+$, Chem. Phys. Letters 191 (1992) 279.

  • 176. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, A Theoretical Study of the Binding of Ethylene to Second Row Transition Metal Atoms, J. Phys. Chem. 96 (1992) 9794.

  • 177. P.E.M. Siegbahn and M.R.A. Blomberg, A Theoretical Study of the Activation of C-C Bonds by Transition Metal Atoms, J. Am. Chem. Soc. 114 (1992) 10548.

  • 178. P.E.M. Siegbahn, M.R.A. Blomberg and M. Svensson, A Theoretical Study of the Activation of the C-H Bond in Ethylene by Second Row Transition Metal Atoms, J. Am. Chem. Soc. 115 (1993) 1952.

  • 179. P.E.M. Siegbahn, M.R.A. Blomberg and M. Svensson, The Effects of Covalent Ligands on the Oxidative Addition Reaction Between Second Row Transition Metal Atoms and Methane, J. Am. Chem. Soc. 115 (1993) 4191-4200.

  • 180. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, A Theoretical Study of the Activation of the N-H Bond in Ammonia by Second Row Transition Metal Atoms, J. Inorg. Chem. 32 (1993) 4218.

  • 181. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, A Theoretical Study of the Activation of the O-H Bond in Water by Second Row Transition Metal Atoms, J. Phys. Chem. 97 (1993) 2564.

  • 182. P.E.M. Siegbahn, A Comparative Study of the Bond Strengths of the Second Row Transition Metal Hydrides, Fluorides and Chlorides, Theor. Chim. Acta. 86 (1993) 219.

  • 183. P.E.M. Siegbahn, A Comparison of the Bonding in the Second Row Transition Metal Oxides and Carbenes, Chem. Phys. Letters 201 (1993) 15.

  • 184. P.E.M. Siegbahn, The Bonding in Second Row Transition Metal Dihydrides, Difluorides and Dichlorides, Theor. Chim. Acta. 87 (1994) 441.

  • 185. P.E.M. Siegbahn, The Olefin Insertion Reaction into a Metal-Hydrogen Bond for Second Row Transition Metal Atoms, Including the Effects of Covalent Ligands, J. Am. Chem. Soc. 115 (1993) 5803.

  • 186. U. Wahlgren and P.E.M. Siegbahn, On the Use of Small d-spaces in SCF and CI Calculations on Transition Metals, Theor. Chim. Acta. 87 (1994) 267.

  • 187. P.E.M. Siegbahn, The Activation of the C-H Bond in Acetylene by Second Row Transition Metal Atoms, Theor. Chim. Acta. 87 (1994) 277.

  • 188. M.R.A. Blomberg and P.E.M. Siegbahn, Bridge Bonding of N$_2$ to Dinuclear Transition Metal Systems, J. Am. Chem. Soc. 115 (1993) 6908.

  • 189. P.E.M. Siegbahn, The Ziegler-Natta Olefin Insertion Reaction into a Metal-Alkyl Bond for Second Row Transition Metal Atoms, Chem. Phys. Letters 205 (1993) 290.

  • 190. V. R. Jensen, M. Ystenes, K. Wärnmark, B. Åkermark, M. Svensson, P.E.M. Siegbahn and M.R.A. Blomberg, The Strength of the Metal-Olefin Bond in Titanium Complexes Related to Ziegler-Natta Catalysis. A Theoretical Model Study of an Octahedral Center in a Titanium Halide Based Catalyst, Organometallics 13 (1994) 282.

  • 191. K. Hermann, M. Witko, L.G.M. Pettersson and P.E.M. Siegbahn, Binding of Radical Species to Surfaces: Cluster Models for OH on Cu(111), J. Chem. Phys. 99 (1993) 610.

  • 192. P. Boussard, P.E.M. Siegbahn and U. Wahlgren, Cluster Models of Zinc-Oxide Including Ionic and Covalent Effects, in {\it Adsorption on Ordered Surfaces of Ionic Solids and Thin Films Springer Series in Surface Sciences 33, p.192 (edited by H.-J. Freund and E. Umbach, Springer-Verlag, Berlin Heidelberg, 1993).

  • 193. M.R.A. Blomberg, C.A.M. Karlsson and P.E.M. Siegbahn, Carbonyl Insertion Into Metal-Hydrogen and Metal-Methyl Bonds for Second Row Transition Metal Atoms, J. Phys. Chem. 97 (1993) 9341.

  • 194. P.E.M. Siegbahn, The Binding in the Second Row Transition Metal Dioxides, Trioxides, Tetraoxides, Peroxides and Superoxides, J. Phys. Chem. 97 (1993) 9096.

  • 195. S.A. Mitchell, M.A. Blitz, P.E.M. Siegbahn and M. Svensson, Experimental and Theoretical Study of Oxidative Addition Reaction of Nickel Atoms to O-H Bond of Water, J. Chem. Phys. 100 (1994) 423-433.

  • 196. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, Reaction of Second Row Transition Metal Cations With Methane, J. Phys. Chem. 98 (1994) 2062.

  • 197. P.E.M. Siegbahn and M.R.A. Blomberg, Halide Ligand Effects on the Oxidative Addition Reaction of Methane and Hydrogen to Second Row Transition Metal Complexes, Organometallics 13 (1994) 354.

  • 198. P.E.M. Siegbahn and M.R.A. Blomberg, Oxidative Addition Reactions, in Theoretical Aspects of Homogeneous Catalysis, Applications of Ab Initio Molecular Orbital Theory, (edited by P.W.N.M. van Leeuwen, J.H. van Lenthe and K. Morokuma, Kluwer Academic Publishers, 1993).

  • 199. V.R. Jensen and P.E.M. Siegbahn, The Ziegler-Natta Olefin Insertion Reaction for Cationic Metals, Chem. Phys. Letters 212 (1993) 353.

  • 200. P.E.M. Siegbahn and M. Svensson, Geometry Optimization for Second Row Transition Metal Complexes, Chem. Phys. Letters 216 (1993) 147.

  • 201. P.E.M. Siegbahn, Second Row Transition Metal Mixed Hydride-Halide Triatomic Molecules, Theor. Chim. Acta 88 (1994) 413.

  • 202. P.E.M. Siegbahn, Halide Ligand Effects on the Olefin Insertion into Metal-Hydrogen Bonds for Second Row Transition Metal Complexes, J. Organometal. Chem. 478 (1994) 83.

  • 203. P.E.M. Siegbahn, Lone-Pair Ligand Effects on the Oxidative Addition of Methane to Second Row Transition Metal Complexes, J.Organometal. Chem. 491 (1995) 231.

  • 204. P.E.M. Siegbahn, The Oxidative Addition of Methane to Some Rh(I) and Ru(II) Complexes of Particular Interest, Organometallics 13 (1994) 2833.

  • 205. P.E.M. Siegbahn, A Comparison of Second Row Transition Metal-Ligand Bond Strengths of the Type M-CH$_3$, M-CH$_2$(OH), M-CH$_2$(NH$_2$) and M-CH$_2$F, J. Am. Chem. Soc. 116 (1994) 7722.

  • 206. P.E.M. Siegbahn and M. Svensson, Different Electronic Structure Requirements on Precursors and Transition States for the Oxidative Addition Reaction with Methane, J. Am. Chem. Soc. 116 (1994) 10124.

  • 207. P.E.M. Siegbahn, M.R.A. Blomberg and M. Svensson, PCI-X, a Parametrized Correlation Method Containing a Single Adjustable Parameter X, Chem. Phys. Letters 223 (1994) 35.

  • 208. 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 (1995) 872.

  • 209. P.E.M. Siegbahn, M. Svensson and P.J.E. Boussard, First Row Bench Mark Tests of the PCI-X Scheme, J. Chem. Phys. 102 (1995) 5377.

  • 210. P.J.E. Boussard, P.E.M. Siegbahn and M. Svensson, The Interaction of Ammonia, Carbonyl, Ethylene and Water with the Copper and Silver Dimers, Chem. Phys. Letters 231 (1994) 337.

  • 211. P.E.M. Siegbahn, M. Svensson and R.H. Crabtree, A Theoretical Study of Mercury Photosensitized Reactions, J. Am. Chem. Soc. {bf 117 (1995) 6758.

  • 212. P.E.M. Siegbahn, A Theoretical Study of some Steps in the Wacker Process, Structural Chemistry 6 (1995) 271.

  • 213. L. Triguero, U. Wahlgren, P.Boussard and P.Siegbahn, Calculations of Hydrogen Chemisorption Energies on Optimized Copper Clusters, Chem. Phys. Letters 237 (1995) 550.

  • 214. P.E.M. Siegbahn, The Trends of Metal-Carbon Bond Strengths in Transition Metal Complexes. J. Phys. Chem. 99 (1995) 12723.

  • 215. P.E.M. Siegbahn, New Perspectives on the Nucleophilic Addition Step in the Wacker Process, J. Am. Chem. Soc. 117 (1995) 5409.

  • 216. L.A. Fowley, J.C. Lee, R.H. Crabtree and P.E.M. Siegbahn, Formation of Organometallic Exciplexes of the Type [Hg($\eta^2$)-arene] in Mercury Photosensitized Reactions of Aromatic Compounds, J. Organometal. Chem. 504 (1995) 57-67.

  • 217. J.J. Carroll, J.C. Weisshaar, P.E.M. Siegbahn, C.A.M. Wittborn and M.R.A. Blomberg, Experimental and Theoretical Study of the Gas Phase Reactions between Small Linear Alkanes and the Platinum and Iridium Atoms, J. Phys. Chem. 99 (1995) 14388-14396.

  • 218. J.J. Carroll, J.C. Weisshaar, M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, Gas Phase Reactions of Second-Row Transition Metal Atoms With Small Hydrocarbons: Experiment and Theory, J. Phys. Chem. 99 (1995) 13955.

  • 219. M. Pavlov, M.R.A. Blomberg, P.E.M. Siegbahn, R. Wesendrup, C. Heinemann and H. Schwarz, Pt$^+$-Catalyzed Oxidation of Methane: Theory and Experiment, J. Phys. Chem. 101A (1997) 1567.

  • 220. P.E.M. Siegbahn, Models for the Description of the H$_3$O$^+$ and OH$^-$ Ions in Water, J. Comp. Chem. 17 (1996) 1099.

  • 221. P.E.M. Siegbahn, Electronic Structure Calculations for Molecules Containing Transition Metals, Adv. Chem. Phys. Vol. XCIII, p.333 (edited by I. Prigogine and S.A. Rice, J. Wiley, 1996).

  • 222. P.E.M. Siegbahn, A Comparison of the C-H Activation of Methane by M(C$_5$H$_5$)(CO) for M = Co, Rh and Ir, J. Am. Chem. Soc. 118 (1996) 1487-1496.

  • 223. L.A. Fowley, J.C. Lee, R.H. Crabtree and P.E.M. Siegbahn, Consequences of the Formation of an Organometallic Exciplex [Hg($\eta^2$-arene)] in Hg Photosensitized Reactions of Arenes: C-C, C-O, and C-N Bond Cleavage, Organometallics 15 (1996) 1166.

  • 224. P.E.M. Siegbahn, S. Strömberg and K. Zetterberg, The Intrinsic Aptitude of Cationic Methylpalladium to Associate Ethylene and to Further Undergo Subsequent Migratory Insertion. A theoretical study, Organometallics 15 (1996) 5542.

  • 225. T. Richardson, S. deGala, R.H. Crabtree and P.E.M. Siegbahn, B-H..H-N Hydrogen Bonds, J. Am. Chem. Soc. 117 (1995) 12875.

  • 226. R.H. Crabtree, P.E.M. Siegbahn, O. Eisenstein, A.L. Rheingold and T.F. Koetzle, A New Intermolecular Interaction: Unconventional Hydrogen Bonds with Element-Hydride Bonds as Proton Acceptor, Acc. Chem. Res. 29 (1996) 348.

  • 227. P.E.M. Siegbahn and R.H. Crabtree, Modeling the Solvent Sphere: The Mechanism of the Shilov Reaction, J. Am. Chem. Soc. 118 (1996) 4442.

  • 228. P.E.M. Siegbahn and R.H. Crabtree, Solvent Effects on the Relative Stability of the PdCl$_2$(H$_2$O)$_n$ and PdHCl(H$_2$O)$_n$ Cis and Trans Isomers, Mol. Phys. (A.D. Buckingham issue) 89 (1996) 279.

  • 229. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, Comparisons of Results from Parametrized Configuration Interaction (PCI-80) and from Hybrid Density Functional Theory with Experiments for First Row Transition Metal Compounds, J. Chem. Phys. 104 (1996) 9546.

  • 230. L. Triguero, U. Wahlgren, L.G.M. Pettersson and P. Siegbahn, DFT and MO Calculations of Atomic and Molecular Chemisorption Energies on Surface Cluster Models, Theor. Chim. Acta 94 (1996) 297.

  • 231. P.E.M. Siegbahn, Two, Three and Four Water Chain Models for the Nucleophilic Addition Step in the Wacker Process, J. Phys. Chem. 100 (1996) 14672.

  • 232. D. Musaev, M. Svensson, K. Morokuma, S. Strömberg, K. Zetterberg and P. Siegbahn, A Study of the Mechanism of the Pd(II)-Catalyzed Ethylene Polymerization Reaction, Organometallics 16 (1997) 1933.

  • 233. P.E.M. Siegbahn and R.H. Crabtree, The Mechanism of C-H Activation by Di-iron Methane Monooxygenases: Quantum Chemical Studies, J. Am. Chem. Soc. 119 (1997) 3103-3113.

  • 234. M.R.A. Blomberg, P.E.M. Siegbahn, S. Styring, G.T. Babcock, B. \AA kermark and P. Korall, A Quantum Chemical Study of Hydrogen Abstraction from Coordinated Water by a Tyrosyl Radical: A Model for Water Oxidation in Photosystem II, J. Am. Chem. Soc. 119 (1997) 8285-8292.

  • 235. P.E.M. Siegbahn, M.R.A. Blomberg and R.H. Crabtree, Hydrogen Transfer in the Presence of Amino Acid Radicals, Theor. Chem. Acc. (J. Almlöf issue), 97 (1997) 289.[download pdf-file]

  • 236. B. Jedlicka, R.H. Crabtree and P.E.M. Siegbahn, Origin of Solvent Acceleration in Organolithium Metal-Halogen Exchange Reactions, Organometallics 16 (1997) 6021-6023.

  • 237. P.E.M. Siegbahn, S. Strömberg and K. Zetterberg, Trends within a Triad: A Comparison between ($\sigma$-Alkyl)metals of Nickel, Palladium and Platinum with Respect to Association of Ethylene, Migratory Insertion and $\beta$-Hydride Elimination; a Theoretical Study, J. Chem. Soc. Dalton Trans. (1997) 4147-4152.

  • 238. M.R.A. Blomberg and P.E.M. Siegbahn, Calculating Bond Strengths for Transition Metal Complexes, in Computational Thermochemistry, Prediction and Estimation of Molecular Thermodynamics, eds. K.K. Irikura and D.J. Frurip, ACS, Washington, DC, 1998.

  • 239. M.R.A. Blomberg and P.E.M. Siegbahn, A Comparative Study of High-Spin Manganese and Iron Complexes, Theor. Chem. Acc. (J. Almlöf issue), 97 (1997) 72-80. [download pdf-file]

  • 240. M.R.A. Blomberg, M. Costas, P.E.M. Siegbahn and A. M. C. Wittborn, The C-H Activation Reaction of Methane for all Transition Metal Atoms from the Three Transition Rows, J. Chem. Phys. 107 (1997) 4318-4328.

  • 241. M. Pavlov, P.E.M. Siegbahn and M. Sandström, Hydration of Beryllium, Magnesium, Calcium and Zinc Ions, J. Phys. Chem. A102 (1998) 219-228.[download pdf-file]

  • 242. P.E.M. Siegbahn, Quantum Chemical Studies of Transition Metal Catalyzed Enzyme Reactions, in Molecular Modeling and Dynamics of Bioinorganic Systems , pp. 233-253, (edited by P. Comba and L. Banci, Kluwer Academic Publishers, 1997).

  • 243. M. Pavlov, P.E.M. Siegbahn, M.R.A. Blomberg and R. H. Crabtree, The Mechanism of H-H Activation by Nickel-Iron Hydrogenase, J. Am. Chem. Soc. 120 (1998) 548-555.[download pdf-file]

  • 244. L.A. Eriksson, F. Himo, P.E.M. Siegbahn and G.T. Babcock, Electronic and Magnetic Properties of Neutral and Charged Quinone and Plastoquinone Radicals, J. Phys. Chem. 101 (1997) 9496-9504.[download pdf-file]

  • 245. S.S. Yi, M.R.A. Blomberg, P.E.M. Siegbahn and J.C. Weisshaar, Statistical Modeling of Gas Phase Organometallic Reactions Based on Density Functional Theory: Ni$^+$ + C$_3$H$_8$, J. Phys. Chem. A102 (1998) 395-411.[download pdf-file]

  • 246. P.E.M. Siegbahn, J. Westerberg, M. Svensson and R. H. Crabtree, Nitrogen Fixation by Nitrogenases: A Quantum Chemical Study, J. Phys. Chem. B102 (1998) 1615-1623.[download pdf-file]

  • 247. P.E.M. Siegbahn, A Theoretical Study of the Substrate Mechanism of Ribonucleotide Reductase, J. Am. Chem. Soc. 120 (1998) 8417-8429.[download pdf-file]

  • 248. J. Burdeniuc, P.E.M. Siegbahn and R.H. Crabtree, Perfluoroalkane Photodefluorination via Mercury Photosensitization: Experimental and Theoretical Aspects, New J. Chem. 22 (1998) 503-510.[download pdf-file]

  • 249. P.E.M. Siegbahn, Computational and Molecular Models in Quantum Chemistry, Lecture Notes in Chemistry, Springer Verlag, 1997.

  • 250. P.E.M. Siegbahn, R.H. Crabtree and Pär Nordlund, Mechanism of Methane Monooxygenase - a Structural and Quantum Chemical Perspective, J. Biol. Inorg. Chem. 3 (1998) 314-317.[download pdf-file]

  • 251. M.R.A. Blomberg, P.E.M. Siegbahn and G.T. Babcock, Modeling Electron Transfer in Biochemistry: A Quantum Chemical Study of Charge Separation in Rhodobacter Sphaeroides and Photosystem II, J. Am. Chem. Soc. 120 (1998) 8812-8824.[download pdf-file]

  • 252. P.E.M. Siegbahn, M.R.A. Blomberg and M. Pavlov, A Comparison of Electron Transfer in Ribonucleotide Reductase (RNR) and the Bacterial Photosynthetic Reaction Center, Chem. Phys. Lett. 292 (1998) 421-430.[download pdf-file]

  • 253. M.R.A. Blomberg and P.E.M. Siegbahn, Transition States in Catalysis and Biochemistry, in Transition State Modeling for Catalysis, p.49-60, (edited by D.G. Truhlar and K. Morokuma, Oxford University Press, 1999).

  • 254. M.R.A. Blomberg and P.E.M. Siegbahn, Ligands with Radical Character for High Oxidation States in Manganese and Iron Complexes, Mol. Phys. 96 (1999) 571-581.

  • 255. C.W. Bock, P. George, J.P. Glusker and P.E.M. Siegbahn, A New Mechanism for the Dehydration Step in the Enzyme-Coenzyme-B$_{12$ Catalysis Diol Dehydrase Reaction of 1,2- Dihydroxyethane Utilizing a Hydrogen-Bonded Carboxylic Acid Group as an Additional Co-factor, J. Phys. Chem. B103 (1999) 7531-7541.[download pdf-file]

  • 256. T. Lind, P.E.M. Siegbahn and R.H. Crabtree, A Quantum Chemical Study of the Mechanism of Tyrosinase, J. Phys. Chem. 103 (1999) 1193-1202.[download pdf-file]

  • 257. P.E.M. Siegbahn, L. Eriksson, F. Himo and M. Pavlov, Hydrogen Atom Transfer in Ribonucleotide Reductase (RNR), J. Phys. Chem. B102 (1998) 10622-10629.[download pdf-file]

  • 258. W.T. Klooster, T.F. Koetzle, P.E.M. Siegbahn, T.B. Richardson and R.H. Crabtree, The Nature of the B-H..H-N Hydrogen Bond: An Experimental and Theoretical Study Including the Resolution by Neutron Diffraction of an Apparent Anomaly in the Crystal Structure of BH$_3$NH$_3$, J. Am. Chem. Soc. 121 (1999) 6337-6343.[download pdf-file]

  • 259. P.E.M. Siegbahn and R.H. Crabtree, Manganese Oxyl Radical Intermediates and O-O Bond Formation in Photosynthetic Oxygen Evolution and a Proposed Role for the Calcium Cofactor in Photosystem II, J. Am. Chem. Soc. 121 (1999) 117-127.[download pdf-file]

  • 260. P.E.M. Siegbahn and M. Zimmer, A Theoretical Study of the Mechanism of Peptide Ring Formation in Green Fluorescent Protein (GFP), Intern. J. Quantum Chem. 81 (2001) 169-186.[download pdf-file]

  • 261. M. Pavlov, M.R.A. Blomberg and P.E.M. Siegbahn, New Aspects of H$_2$ Activation by Nickel-Iron Hydrogenase, Intern. J. Quantum Chem. 73 (1999) 197-207.[download pdf-file]

  • 262. P.E.M. Siegbahn, Theoretical Model Studies of the Iron Dimer Complex of MMO and RNR, J. Inorg. Chem. 38 (1999) 2880-2889. [download pdf-file]

  • 263. P.E.M. Siegbahn and M.R.A. Blomberg, Density Functional Theory of Biologically Relevant Metal Centers, Ann. Rev. Phys. Chem. 50 (1999) 221-249.

  • 264. F. Himo, L.A. Eriksson, M.R.A. Blomberg and P.E.M. Siegbahn, Substituent Effects on OH Bond Strength and Hyperfine Properties of Phenol, as Model for Modified Tyrosyl Radicals in Proteins, Intern. J. Quantum Chem. 76 (2000) 714-723.[download pdf-file]

  • 265. P.E.M. Siegbahn and M.R.A. Blomberg, Transition Metal Systems in Biochemistry Studied by High Accuracy Quantum Chemical Methods, Chem. Rev. 100 (2000) 421-437.[download pdf-file]

  • 266. M. Wirstam, M.R.A. Blomberg and P.E.M. Siegbahn, Reaction Mechanism of Compound I Formation in Heme Peroxidases: A Density Functional Theory Study, J. Am. Chem. Soc. 121 (1999) 10178-10185.[download pdf-file]

  • 267. P.E.M. Siegbahn, Theoretical Models for the Oxygen Radical Mechanism of Water Oxidation and of the Water Oxidizing Complex of Photosystem II, Inorg. Chem. 39 (2000) 2923-2935.[download pdf-file]

  • 268. R. Prabhakar, M.R.A. Blomberg and P.E.M. Siegbahn, A DFT Study of a Concerted Mechanism for Proton Exchange Between Amino Acid Side Chains and Water, Theor. Chem. Acc. 104 (2000) 461-470.[download pdf-file]

  • 269. M.R.A. Blomberg, P.E.M. Siegbahn, G.T. Babcock and M. Wikström, O-O Splitting Mechanism in Cytochrome C Oxidase, J. Inorg. Biochemistry 80 (2000) 261-269.[download pdf-file]

  • 270. P.E.M. Siegbahn and R.H. Crabtree, Quantum Chemical Studies on Metal-Oxo Species Related to the Mechanisms of Methane Monooxygenase and Photosynthetic Oxygen Evolution, in Metal-Oxo and Metal-Peroxo Species in Catalytic Oxidations, edited by B. Meunier, Springer, Heidelberg, 97 (2000) 125-144.

  • 271. P.E.M. Siegbahn, M.R.A. Blomberg, M. Wirstam and R.H. Crabtree, The Mechanism of the Ni-Fe Hydrogenases: A Quantum Chemical Perspective, J. Biol. Inorg. Chem. 6 (2001) 460-466.[download pdf-file]

  • 272. M. Wirstam and P.E.M. Siegbahn, A Mechanistic Study of Isopenicillin N Formation using Density Functional Theory, J. Am. Chem. Soc. 122 (2000) 8539-8547.[download pdf-file]

  • 273. F. Himo, L.A. Eriksson, F. Maseras and P.E.M. Siegbahn, Catalytic Mechanism of Galactose Oxidase; A Theoretical Study, J. Am. Chem. Soc. 122 (2000) 8031-8036.[download pdf-file]

  • 274. P.E.M. Siegbahn and M.R.A. Blomberg, Mechanisms for Enzymatic Reactions Involving Formation or Cleavage of O-O Bonds, in Theoretical Chemistry - Processes and Properties of Biological Systems, edited by L.A. Eriksson, Elsevier, Amsterdam, (2001) Ch.3, 95-137.

  • 275. F. Himo and P.E.M. Siegbahn, A Very Stable Substrate Radical Relevant for Class I Ribonucleotide Reductase (RNR), J. Phys. Chem B. 104 (2000) 7502-7509.[download pdf-file]

  • 276. P.E.M. Siegbahn, A Quantum Chemical Study of the Mechanism of Manganese Catalase, Theor. Chem. Acc. 105 (2001) 197-206.[download pdf-file]

  • 277. P.E.M. Siegbahn, O-O Bond Cleavage and Alkane Hydroxylation In Methane Monooxygenase, J. Biol. Inorg. Chem. 6 (2001) 27-45.[download pdf-file]

  • 278. M.R.A. Blomberg, P.E.M. Siegbahn, G.T. Babcock and M. Wikström, Modeling Cytochrome Oxidase - A Quantum Chemical Study of the O-O Bond Cleavage Mechanism, J. Am. Chem. Soc. 122 (2000) 12848-12858.[download pdf-file]

  • 279. R. Prabhakar and P.E.M. Siegbahn, A Theoretical Study of the Mechanism for the Reductive Half-Reaction of Pea Seedling Amine Oxidase (PSAO), J. Phys. Chem. B. 105 (2001) 4400-4408.[download pdf-file]

  • 280. P.E.M. Siegbahn, Modeling Aspects of Mechanisms for Reactions Catalyzed by Metalloenzymes, J. Comp. Chem. 22 (2001) 1634-1645.[download pdf-file]

  • 281. M. Donnelly, F. Fedeles, M. Wirstam, P.E.M. Siegbahn and M. Zimmer, Computational Analysis of the Autocatalytic Posttranslational Cyclization Observed in Histidine Ammonia-Lyase. A Comparison with Green Fluorescent Protein, J. Am. Chem. Soc. 123 (2001) 4679.[download pdf-file]

  • 282. K.-B. Cho, F. Himo, A. Gräslund, P.E.M. Siegbahn, The Substrate Reaction Mechanism of class III Anaerobic Ribonucleotide Reductase, J. Phys. Chem. B 105 (2001) 6445-6452.[download pdf-file]

  • 283. M.R.A. Blomberg and P.E.M. Siegbahn, A Quantum Chemical Approach to the Study of Reaction Mechanisms of Redox-Active Metalloenzymes, J. Phys. Chem. B 105 (2001) 9375-9386.[download pdf-file]

  • 284. F. Himo and P.E.M. Siegbahn, Catalytic Mechanism of Glyoxalase I; A Theoretical Study, J. Am. Chem. Soc. 123 (2001), 10280-10289.[download pdf-file]

  • 285. V. Pelmenschikov, M.R.A. Blomberg and P.E.M. Siegbahn, A Theoretical Study of the Mechanism for Peptide Hydrolysis by Thermolysin, J. Biol. Inorg. Chem. 7 (2002) 284-298.[download pdf-file]

  • 286. P.E.M. Siegbahn and M. Wirstam, Is the Bis-$\mu$-Oxo Cu$_2$(III,III) State an Intermediate in Tyrosinase ?, J. Am. Chem. Soc. 123 (2001) 11819-11820.[download pdf-file]

  • 287. P.E.M. Siegbahn, A Comparison of Dioxygen Bond-Cleavage in Ribonucleotide Reductase (RNR) and Methane Monooxygenase (MMO), Chem. Phys. Letters. 351 (2002) 311-318.[download pdf-file]

  • 288. V. Pelmenschikov, M.R.A. Blomberg, P.E.M. Siegbahn and R.H. Crabtree, A Mechanism for Methane Formation in Methanogenesis from Quantum Chemical Studies, J. Am. Chem. Soc. 124 (2002) 4039-4049. [download pdf-file]

  • 289. R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. Ågren, Activation of Triplet Dioxygen by Glucose Oxidase. Spin-Orbit Coupling in the Superoxide Ion, J. Phys. Chem. B. 106 (2002) 3742-3750.[download pdf-file]

  • 290. F. Himo, L. Noodleman, M.R.A. Blomberg and P.E.M. Siegbahn, Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins, J. Phys. Chem. B. 106 (2002) 8757-8761.[download pdf-file]

  • 291. P.E.M. Siegbahn, Quantum Chemical Studies of Manganese Centers in Biology, Curr. Opin. Chem. Biol. 6 (2002) 227-235.[download pdf-file]

  • 292. M.R.A. Blomberg and P.E.M. Siegbahn, A Quantum Chemical Study of Tyrosyl Reduction and O-O Bond Formation in Photosystem II, Mol. Phys. (Megumu Yoshimine issue) 101 (2003) 323-333. [download postscript-file]

  • 293. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Density Functional Models of the Mechanism for Decarboxylation in Orotidine Decarboxylase, J. Mol. Model. 8 (2002) 119-130.[download pdf-file]

  • 294. F. Haeffner, M.R.A. Blomberg and P.E.M. Siegbahn, Tyrosyl Radical Formation is Crucial in the Intradiol Dioxygenase Catalyzed Degradation of Catechol, submitted.

  • 295. A. Bassan, M.R.A. Blomberg, P.E.M. Siegbahn and L. Que, Jr., A Density Functional Study of O-O Bond Cleavage for a Biomimetic Non-Heme Iron-Complex Demonstrating an Fe(V)-Intermediate, J. Am. Chem. Soc. 124 (2002) 11056-11063.[download pdf-file]

  • 296. A. Bassan, M.R.A. Blomberg and P.E.M. Siegbahn, The Mechanism for Dioxygen Bond-Cleavage in Tetrahydropterin-Dependent Amino Acid Hydroxylases, Chem. Eur. J. 9 (2003) 106-115. [download pdf-file]

  • 297. R. Prabhakar and P.E.M. Siegbahn, A Theoretical Study of the Mechanism for the Oxidative Half-Reaction of Copper Amine Oxidase (CAO), J. Phys. Chem. B. 107 (2003) 3944-3953.[download pdf-file]

  • 298. V. Pelmenschikov and P.E.M. Siegbahn, Catalytical Mechanism of Matrix Metalloproteinases: Two-Layered ONIOM Study, Inorg. Chem. 41 (2002) 5659-5666. [download pdf-file]

  • 299. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Modeling Water Exchange on Mono- and Dimeric Mn-centers, Theor. Chem. Acc. (Björn Roos issue), in press.

  • 300. P.E.M. Siegbahn, Mechanisms of Metalloenzymes Studied by Quantum Chemical Methods, Quarterly Reviews of Biophysics 36 (2003) 91-145.[download pdf-file]

  • 301. P.E.M. Siegbahn, The Catalytic Cycle of Tyrosinase: Peroxide Attack on the Phenolate Ring Followed by O-O Bond Cleavage, J. Biol. Inorg. Chem., 8 (2003) 567-576.

  • 302. M.L. Blomberg, M.R.A. Blomberg, P.E.M. Siegbahn, W.A. van der Donk and A.-L. Tsai, A Quantum Chemical Study of the Synthesis of Prostaglandin G$_2$ by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase 1, J. Phys. Chem. B. 107 (2003) 3297-3308.[download pdf-file]

  • 303. R. Prabhakar, P.E.M. Siegbahn and B.F. Minaev, A Theoretical Study of the Dioxygen Activation by Glucose Oxidase (GO) and Copper Amine Oxidase (CAO), Biochimica and Biophysica Acta, 1647 (2003) 173-178.[download pdf-file]

  • 304. Fahmi Himo and P.E.M. Siegbahn, Quantum Chemical Studies of Radical Containing Enzymes, Chem. Rev., 103 (2003) 2421-2456. [download pdf-file]

  • 305. R. Prabhakar and P.E.M. Siegbahn, A Comparison of the Mechanism for the Reductive Half-Reaction Between Pea Seedling and Other Copper Amine Oxidases (CAO's), J. Comp. Chem., 24 (2003) 1599-1609. [download pdf-file]

  • 306. P.E.M. Siegbahn, Quantum Chemical Studies of Redox-Active Enzymes, Faraday Symp. Chem. Soc., 124 (2003) 289-296. [download pdf-file]

  • 307. P.E.M. Siegbahn, A Comparison of O-O Bond-Cleavage for Dicopper Complexes in Enzymes and Synthetic Systems, J. Biol. Inorg. Chem., 8 (2003) 577-585.

  • 308. V. Pelmenschikov and P.E.M. Siegbahn, Catalysis by Methyl-Coenzyme M Reductase: A Theoretical Study for Heterodisulfide Product Formation, J. Biol. Inorg. Chem., 8 (2003) 653-662.

  • 309. A. Bassan, M.R.A. Blomberg and P.E.M. Siegbahn, Mechanism of Aromatic Hydroxylation by an Activated Fe(IV)=O Core in Tetrahydrobiopterin-Dependent Hydroxylases, Chem. Eur. J., 9 (2003) 4055-4067. [download pdf-file]

  • 310. M.R.A. Blomberg, P.E.M. Siegbahn and M. Wikström, Metal-Bridging Mechanism for O-O Bond Cleavage in Cytochrome Oxidase, Inorg. Chem., 107 (2003) 10946-10955. [download pdf-file]

  • 311. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Developing Active Site Models of ODCase - from Large Quantum Models to a QM/MM Approach, Topics in Curr. Chemistry in press.

  • 312. R. Prabhakar and P.E.M. Siegbahn, A Theoretical Study of the Mechanism for the Biogenesis of Cofactor Topaquinone in Copper Amine Oxidases (CAO), J. Am. Chem. Soc. submitted.

  • 313. N. Dölker, F. Maseras and P.E.M. Siegbahn, Stabilization of the Adenosyl Radical in Coenzyme B12, submitted.

  • 314. P.E.M. Siegbahn and M.R.A. Blomberg, and M.L. Blomberg, A Theoretical Study of the Energetics of Proton Pumping and Oxygen Reduction in Cytochrome Oxidase, J. Phys. Chem., 107 (2003) 10946-10955. [download pdf-file]

  • 315. P.E.M. Siegbahn and M.R.A. Blomberg, Important Roles of Tyrosines in Photosystem II and Cytochrome Oxidase, (G.T. Babcock volume), Biochim. Biophys. Acta, submitted.

  • 316. K.-B. Cho, V. Pelmenschikov, A. Gr\"aslund and P.E.M. Siegbahn, Density Functional Calculations on Class III Ribonucleotide Reductase: Substrate Reaction Mechanism with two Formates, I. Phys. Chem. B, submmitted.

  • 317. V. Pelmenschikov, K.-B. Cho, and P.E.M. Siegbahn, Class I Ribonucleotide Reductase Revisited: The Effect of Removing a Proton on Glu441, J. Comp. Chem. in press.

  • 318. A. Bassan, M.R.A. Blomberg, P.E.M. Siegbahn and L. Que, Jr., Reactivity of an Fe$^V$-Intermediate Revealed by Density Functional Theory, submitted to J. Am. Chem. Soc.

  • 319. R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. {\AA }gren, Spin Transition During H$_2$O$_2$ Formation in the Oxidative Half-Reaction of Copper Amine Oxidases (CAO's), in preparation.

  • 320. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Oxyl Radical Required for O-O Bond Formation in Synthetic Mn-Catalyst, submitted.

  • 321. M.H.M. Olsson, P.E.M. Siegbahn, A. Warshel, On the Large Kinetic Isotope Effect and the Temperature Dependance of the Hydrogen Atom Transfer in Lipoxygenase, submitted to J. Am. Chem. Soc.

  • 322. A. Bassan, M.R.A. Blomberg, P.E.M. Siegbahn and L. Que, Jr., A Density Functional Study of a Biomimetic Non-Heme Iron Catalyst: Insights into Alkane Hydroxylation and Olefin Oxidation by an HO-Fe$^V$=O Oxidant, submitted to J. Am. Chem. Soc.

  • 323. T. Borowski, A. Bassan and P.E.M. Siegbahn, Mechanism of Dioxygen Activation in 2-oxoglutarate Dependent Enzymes. A Hybrid DFT Study, Chem. Eur. J. in press.

  • 324. P.E.M. Siegbahn, Proton and Electron Transfers in Ni-Fe Hydrogenase, Adv. Inorg. Chem. in press.

  • 325. P.E.M. Siegbahn, The Catalytic Cycle of Catechol Oxidase, J. Biol. Inorg. Chem. submitted.

  • 326. P.E.M. Siegbahn, A Hybrid DFT study of the Mechanism of Quercetin 2,3-Dioxygenase, J. Am. Chem. Soc. submitted.