Publications.
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.
H2 S and SO2 , 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 Nonempirical 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
1
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 + Li2 → 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 H2 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 ∆ESCF 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 H4
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 H3 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
2
Barriers for the Abstraction and Exchange Reactions in the system H + CH4 ,
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 H3 , J. Chem. Phys. 68 (1978) 2457-2465.
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 MultiConfigurational 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) 323-327.
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)
3
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) 157-173.
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 Formulation with
Application to the HNO-molecule, J. Chem. Phys. 74 (1981) 2384-2396.
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, Li2 and F2 , 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 1416, 1980.
45. P.E.M. Siegbahn, Large Scale Contracted MC-CI Calculations on Acetylene
and its Dissociation into two CH(2 Π) Radicals, J. Chem. Phys. 75 (1981)
2314.
46. M.R.A. Blomberg and P.E.M. Siegbahn, The Ground State Potential Curve
for F2 , 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
4
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 H2 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 Cu2 , J. Chem. Phys. 76 (1982) 6015.
54. P.E.M. Siegbahn, The Externally Contracted CI Method Applied on N2 , 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 ClF3 ,
Mol. Phys. 48 (1983) 871.
57. M.R.A. Blomberg and P.E.M. Siegbahn, Singlet and Triplet Energy Surfaces
of NiH2 , 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 C2 H2 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 A2 ∆-state, J. Chem. Phys. 79 (1983) 2270.
61. M. Larsson and P.E.M. Siegbahn, The Radiative Lifetime of the A1 Π-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.
5
64. P.E.M. Siegbahn, An Investigation of NO3 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 X1 Σ+
g State of Cs2 , 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 X2 Σ+ and A2 Π 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
NiH2 , 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 C2v and Cs
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 Cu2 - 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 CuF2 , 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 Inves6
tigation 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
(H2 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 XH2 ; 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 Π-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 H2 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 HO3 Radical, Chem. Phys. 90 (1984) 225.
7
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(C2 H4 ) 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. Jørgensen, 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)
8
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 Cr2 H6 , 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 GeH2 , 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 Mg2 NiH4 - and Mg2 FeH6 - 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.
9
113. C.W. Bauschlicher,Jr, L.G.M. Pettersson and P.E.M. Siegbahn, The Bonding
in FeN2 , FeCO and Fe2 N2 : Model Systems for Side-on Bonding of CO and N2 ,
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 H2 on Ni(100) and Cu(100), Theor. Chim. Acta 75
(1989) 143.
116. A. Mattsson, I. Panas, P. Siegbahn, U. Wahlgren and H. Åkeby, 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. Jørgensen, J. Almlöf and P.E.M. Siegbahn, CASSCF Calculations of the
Vibrational Band Strengths for C3 , Astrophys. J. 343 (1989) 554.
125. I. Panas, J. Schüle, P. Siegbahn and U. Wahlgren, On the Cluster Convergence
10
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 H2 Dissociation
on Transition Metal Clusters and Surfaces, in 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 O2 Dissociation
on Ni(100), J. Chem. Phys. 90 (1989) 6791.
130. I. Panas and P. Siegbahn, A Theoretical Study of the Peroxo- and Superoxoforms 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 MetalHydrogen 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 Cu2 O, submitted.
135. J. Almlöf, B.J. DeLeeuw, P.R. Taylor, C.W. Bauschlicher, Jr and P. Siegbahn,
The Dissociation Energy of N2 , 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 Cun Cluster Anions, n=1,10, J. Phys. Chem.
94 (1990) 5471.
11
139. P.E.M. Siegbahn and I. Panas, A Theoretical Study of CHx 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. Børve 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. Børve and P.E.M. Siegbahn, A Theoretical Cluster Model Study of LineBroadening 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. Mårtensson, I. Panas and P.E.M. Siegbahn,
12
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 Po+
2
tential Energy Surface for the Reaction N+ (3 P) + H2 (1 Σ+
g ) ←→ NH (X Π)
+ H(2 S), J. Chem. Phys. 96 (1992) 8202.
153. M.R.A. Blomberg and P.E.M. Siegbahn, Pd2 N2 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. Åkeby, Theoretical Ionization Energies and Geometries for Nin (4≤n≤9), J. Phys. Chem. 96 (1992)
3633.
159. P.E.M. Siegbahn and M. Svensson, On the Internally Contracted MultiReference 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
13
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 Cu17 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. Åkeby, and U. Wahlgren, Large-Scale Computations on Three Quantum Chemical Problems, Proceedings of the Workshop on Supercomputing Tools for Science and Engineering, Pisa, Italy, December 4-7, 1989.
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
14
Binding Energy of Sc2 , 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 Π and X 2 Σ+ States and a
Search for the A-X Transition of NO2+ , 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.
15
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 N2 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 MetalAlkyl 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 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
16
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 MetalHydrogen 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-CH3 , M-CH2 (OH), M-CH2 (NH2 ) and M-CH2 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) 5377-5386.
17
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(η 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 H3 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
18
M(C5 H5 )(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(η 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 PdCl2 (H2 O)n and PdHCl(H2 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) 9546-9554.
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 Di19
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. Åkermark
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.
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 (σ-Alkyl)metals of Nickel, Palladium and Platinum
with Respect to Association of Ethylene, Migratory Insertion and β-Hydride
Elimination; a Theoretical Study, J. Chem. Soc. Dalton Trans. (1997) 41474152.
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.
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.
242. P.E.M. Siegbahn, Quantum Chemical Studies of Transition Metal Catalyzed
Enzyme Reactions, in Molecular Modeling and Dynamics of Bioinorganic Systems, p.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 Mech20
anism of H-H Activation by Nickel-Iron Hydrogenase, J. Am. Chem. Soc. 120
(1998) 548-555.
244. L.A. Eriksson, F. Hihmo, 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.
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+ + C3 H8 , J. Phys. Chem. A102 (1998) 395-411.
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.
247. P.E.M. Siegbahn, A Theoretical Study of the Substrate Mechanism of Ribonucleotide Reductase, J. Am. Chem. Soc. 120 (1998) 8417-8429.
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.
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.
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.
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.
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.
21
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-B12 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.
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.
257. P.E.M. Siegbahn, L. Eriksson, F. Himo and M. Pavlov, Hydrogen Atom Transfer in Ribonucleotide Reductase (RNR), J. Phys. Chem. B102 (1998) 1062210629.
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 BH3 NH3 , J. Am. Chem. Soc.
121 (1999) 6337-6343.
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.
260. P.E.M. Siegbahn, M. Wirstam 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.
261. M. Pavlov, M.R.A. Blomberg and P.E.M. Siegbahn, New Aspects of H2 Activation by Nickel-Iron Hydrogenase, Intern. J. Quantum Chem. 73 (1999)
197-207.
262. P.E.M. Siegbahn, Theoretical Model Studies of the Iron Dimer Complex of
MMO and RNR, J. Inorg. Chem. 38 (1999) 2880-2889.
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.
265. P.E.M. Siegbahn and M.R.A. Blomberg, Transition Metal Systems in Biochem22
istry Studied by High Accuracy Quantum Chemical Methods, Chem. Rev. 100
(2000) 421-437.
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.
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.
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.
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.
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.
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.
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.
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) 75027509.
23
276. P.E.M. Siegbahn, A Quantum Chemical Study of the Mechanism of Manganese
Catalase, Theor. Chem. Acc. 105 (2001) 197-206.
277. P.E.M. Siegbahn, O-O Bond Cleavage and Alkane Hydroxylation In Methane
Monooxygenase, J. Biol. Inorg. Chem. 6 (2001) 27-45.
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.
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.
280. P.E.M. Siegbahn, Modeling Aspects of Mechanisms for Reactions Catalyzed
by Metalloenzymes, J. Comp. Chem. 22 (2001) 1634-1645.
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.
282. K.-B. Cho, F. Himo, A. Gräslund and P.E.M. Siegbahn, The Substrate Reaction Mechanism of class III Anaerobic Ribonucleotide Reductase, J. Phys.
Chem. B 105 (2001) 6445-6452.
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.
284. F. Himo and P.E.M. Siegbahn, Catalytic Mechanism of Glyoxalase I; A Theoretical Study, J. Am. Chem. Soc. 123 (2001), 10280-10289.
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.
286. P.E.M. Siegbahn and M. Wirstam, Is the Bis-µ-Oxo Cu2 (III,III) State an Intermediate in Tyrosinase ?, J. Am. Chem. Soc. 123 (2001) 11819-11820.
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.
288. V. Pelmenschikov, M.R.A. Blomberg, P.E.M. Siegbahn and R.H. Crabtree, A
Mechanism for Methane Formation in Methanogenesis from Quantum Chemi24
cal Studies, J. Am. Chem. Soc. 124 (2002) 4039-4049.
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.
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.
291. P.E.M. Siegbahn, Quantum Chemical Studies of Manganese Centers in Biology,
Curr. Opin. Chem. Biol. 6 (2002) 227-235.
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.
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.
294. P.E.M. Siegbahn and F. Haeffner, The Mechanism for Catechol Ring-Cleavage
by Non-Heme Iron Extradiol Dioxygenases, J. Am. Chem. Soc. 126 (2004)
8919-8932.
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 IronComplex Demonstrating an Fe(V)-Intermediate, J. Am. Chem. Soc. 124
(2002) 11056-11063.
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.
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.
298. V. Pelmenschikov and P.E.M. Siegbahn, Catalytical Mechanism of Matrix Metalloproteinases: Two-Layered ONIOM Study, Inorg. Chem. 41 (2002) 56595666.
299. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Modeling Water Exchange on Mono- and Dimeric Mn-centers, Theor. Chem. Acc. 110 (2003)
130-143.
25
300. P.E.M. Siegbahn, Mechanisms of Metalloenzymes Studied by Quantum Chemical Methods, Quart. Rev. Biophys. 36 (2003) 91-145.
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. L.M. 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 G2
by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase
1, J. Phys. Chem. B. 107 (2003) 3297-3308.
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 et Biophysica Acta 1647 (2003) 173-178.
304. F. Himo and P.E.M. Siegbahn, Quantum Chemical Studies of Radical Containing Enzymes, Chem. Rev. 103 (2003) 2421-2456.
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.
306. P.E.M. Siegbahn, Quantum Chemical Studies of Redox-Active Enzymes, Faraday Symp. Chem. Soc. 124 (2003) 289-296.
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 FeIV =O Core in TetrahydrobiopterinDependent Hydroxylases, Chem. Eur. J. 9 (2003) 4055-4067.
310. M.R.A. Blomberg, P.E.M. Siegbahn and M. Wikström, Metal-Bridging Mechanism for O-O Bond Cleavage in Cytochrome c Oxidase, Inorg. Chem. 42
(2003) 5231-5243.
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 Current Chemistry 238 (2004) 79-112, edited by J.K. Lee and D.J.
26
Tantillo, Springer-Verlag Berlin-Heidelberg.
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. 126 (2004) 3996-4006.
313. N. Dölker, F. Maseras and P.E.M. Siegbahn, Stabilization of the Adenosyl
Radical in Coenzyme B12 - A Theoretical Study, Chem. Phys. Lett. 386
(2004) 174-178.
314. P.E.M. Siegbahn, 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. B 107, (2003) 10946-10955.
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 1655, (2004), 45-50.
316. K.-B. Cho, V. Pelmenschikov, A. Gräslund and P.E.M. Siegbahn, Density
Functional Calculations on Class III Ribonucleotide Reductase: Substrate Reaction Mechanism with Two Formates, J. Phys. Chem. B. 108 (2004) 20562065.
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. 25 (2004) 311-321.
318. R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. Ågren, Spin Transition
During H2 O2 Formation in the Oxidative Half-Reaction of Copper Amine Oxidases (CAO’s), J. Phys. Chem. B 108 (2004) 13882-13892.
319. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Oxyl Radical Required
for O-O Bond Formation in Synthetic Mn-Catalyst, Inorg. Chem. 43 (2004)
264-274.
320. M.H.M. Olsson, P.E.M. Siegbahn, A. Warshel, Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom
Transfer in Lipoxygenase, J. Am. Chem. Soc. 126 (2004) 2820-2828.
321. 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 by a formally HO-FeV =O Oxidant, Chem. Eur. J.
11 (2005) 692-705.
322. T. Borowski, A. Bassan and P.E.M. Siegbahn, Mechanism of Dioxygen Acti27
vation in 2-oxoglutarate Dependent Enzymes. A Hybrid DFT Study, Chem.
Eur. J. 10 (2004) 1031-1041.
323. P.E.M. Siegbahn, Proton and Electron Transfers in Ni-Fe Hydrogenase, Adv.
Inorg. Chem. 56 (2004) 101-125.
324. P.E.M. Siegbahn, The Catalytic Cycle of Catechol Oxidase, J. Biol. Inorg.
Chem. 9 (2004) 577-590.
325. P.E.M. Siegbahn, A Hybrid DFT study of the Mechanism of Quercetin 2,3Dioxygenase, Inorg. Chem. (2004) 43 5944-5953.
326. A. Bassan, M.R.A. Blomberg and P.E.M. Siegbahn, A Theoretical Study of
the Cis-Dihydroxylation Mechanism in Naphtalene 1,2 Dioxygenase, J. Biol.
Inorg. Chem. 9 (2004) 439-452.
327. T. Borowski, A. Bassan and P.E.M. Siegbahn, A Hybrid Density Functional
Study of O-O Bond Cleavage and Phenyl Ring Hydroxylation for a Biomimetic
Non-Heme Iron Complex, Inorg. Chem. 43 (2004) 3277-3291.
328. M.H.M. Olsson, P.E.M. Siegbahn, A. Warshel, Simulating Large Nuclear Quantum Mechanical Corrections in Hydrogen Atom Transfer Reactions in Metalloenzymes, J. Biol. Inorg. Chem. 9 (2004) 96-99.
329. A. Bassan, M.R.A. Blomberg, T. Borowski and P.E.M. Siegbahn, Oxygen Activation by Rieske Non-Heme Iron Oxygenases, a Theoretical Insight, J. Phys.
Chem. B 108 (2004) 13031-13041.
330. T. Borowski, A. Bassan and P.E.M. Siegbahn, 4-Hydroxyphenylpyruvate
Dioxygenase: A Hybrid Density Functional Study of the Catalytic Reaction
Mechanism, Biochemistry 43 (2004) 12331-12342.
331. L.M. Blomberg, M.R.A. Blomberg and P.E.M. Siegbahn, A Theoretical Study
of Myoglobin Working as a Nitric Oxide and Peroxynitrite Scavenger, J. Biol.
Inorg. Chem. 9 (2004) 923-935.
332. P.E.M. Siegbahn and A.F. Shestakov, Quantum Chemical Modeling of CO
Oxidation by the Active Site of Molybdenum CO Dehydrogenase, J. Comp.
Chem. 26 (2005) 888-898.
333. A. Bassan, M.R.A. Blomberg, P.E.M. Siegbahn and L. Que, Jr., Two Faces
of a Biomimetic Non-Heme HO-FeV =O Oxidant. DFT Insights into Olefin
Epoxidation Versus Cis-Dihydroxylation, Angew. Chem.117 (2005) 2999-3001.
334. M. Lundberg and P.E.M. Siegbahn, Theoretical Investigations of Structure and
Mechanism of the Oxygen Evolving Complex in PSII, Phys. Chem. Chem.
28
Phys. 6 (2004) 4772-4780.
335. A. Bassan, T. Borowski and P.E.M. Siegbahn, Quantum Chemical Studies of
Dioxygen Activation by Mononuclear Non-Heme Iron Enzymes with the 2-His1-Carboxylate Facial Triad, Dalton Trans. (2004) 3153-3162.
336. P.E.M. Siegbahn and M.R.A. Blomberg, Methods and Models for Studying
Mechanisms of Redox Active Enzymes, Phil. Trans. R. Soc. 363 (2005)
847-860.
337. T. Borowski, A. Bassan, and P.E.M. Siegbahn, DFT Study of the Uncatalyzed
Dioxygenation of Acireductone, Theochem 772 (2006) 89-92.
338. V. Pelmenschikov and P.E.M. Siegbahn, Copper-Zinc Superoxide Dismutase:
Theoretical Insights into the Catalytic Mechanism, Inorg. Chem. 44 (2005)
3311-3320.
339. M. Lundberg and P.E.M. Siegbahn, Minimum Energy Spin Crossings for an
O-O Bond Formation Reaction, Chem. Phys. Lett. 401 (2005) 347-351.
340. B. Trzaskowski, A. Les, L. Adamowicz and P.E.M. Siegbahn, Nonenzymatic Solvolysis of CMP-NeuAc in the Acidic Enviroment, J. Mol. Struct.
THEOCHEM 820 (2007) 90-97.
341. S.A. de Marothy, M.R.A. Blomberg and P.E.M. Siegbahn, Elucidating the
Mechanism for the Reduction of Nitrite by Copper Nitrite Reductase - A Contribution From Quantum Chemical Studies , J. Comp. Chem. 28 (2007)
528-539.
342. M. Lundberg and P.E.M. Siegbahn, Agreement Between Experiment and Hybrid DFT Calculations for O-H Bond Dissociation Enthalpies in Manganese
Complxes, J. Comp. Chem. 26 (2005) 661-667.
343. P.E.M. Siegbahn and M.R.A. Blomberg, Quantum Chemical Models of O2
Bond Cleavage and Proton Pumping in Cytochrome Oxidase, in Biophysical
and Structural Aspects of Bioenergetics, (2005) 99-122, edited by M. Wikström,
Royal Society of Chemistry.
344. L.M. Blomberg, M.R.A. Blomberg and P.E.M. Siegbahn, A Theoretical Study
on the Binding of O2 , NO and CO to Heme Proteins - Three Cases, J. Inorg.
Biochem. 99 (2005) 949-958.
345. M. Lundberg and P.E.M. Siegbahn, Quantifying the Effects of the SelfInteraction Error in DFT - When do the Delocalized States Appear ? , J.
Chem. Phys. 122 (2005) 224103-1-9.
29
346. T. Borowski, A. Bassan, N.G.J. Richards, and P.E.M. Siegbahn, Catalytic
Reaction Mechanism of Oxalate Oxidase (Germin). A Hybrid DFT study, J.
Chem. Theory Comput. 1 (2005) 686-693.
347. M. Lundberg and P.E.M. Siegbahn, Optimized Spin Crossings and Transition
States for Short-Range Electron Transfer in Transition Metal Dimers, J. Phys.
Chem. B 109 (2005) 10513-10520.
348. M. Lundberg and P.E.M. Siegbahn, The Mechanism for Dioxygen Formation
in PSII Studied by Quantum Chemical Methods, Photochem. Photobiol. Sci.
4 (2005) 1035-1043.
349. V. Pelmenschikov and P.E.M. Siegbahn, Nickel Superoxide Dismutase Reaction
Mechanism Studied by Hybrid Density Functional Methods, J. Am. Chem.
Soc. 128 (2006) 7466-7475.
350. A.J. Johansson, M.R.A. Blomberg and P.E.M. Siegbahn, A Density Functional
Study of the O2 Binding to [CuI (TPAR )]+ (TPA=tris(2-pyridylmethyl)amine)
and O2 in THF and EtCN, Inorg. Chem. 45 (2006) 1491-1497.
351. A. Bassan, T. Borowski, M. Lundberg and P.E.M. Siegbahn, Theoretical Modeling of Redox Processes in Enzymes and Biomimetic Systems, in Concepts
and Model Systems in Bioinorganic Chemistry, 2006 p.63-92; edited by H.-B.
Kraatz and N.M. Nolte, Wiley-VCH, Germany.
352. T. Borowski, E. Broclawik, C.J Schofield and P.E.M. Siegbahn, Epimerization
and Desaturation by Carbapenem Synthase (CarC). A Hybrid DFT Study, J.
Comp. Chem. 27 (2006) 740-748.
353. L.M. Blomberg, M.R.A. Blomberg and P.E.M. Siegbahn, A Theoretical Study
on Nitric Oxide Reductase Acitivity in a ba3 -type Heme-Copper Oxidase,
Biochim. Biophys. Acta 1757 (2006) 31-46.
354. T. Borowski, V. Georgiev and P.E.M. Siegbahn, Catalytic Reaction Mechanism
of Homogentisate Dioxygenase. A Hybrid DFT Study, J. Am. Chem. Soc. 127
(2005) 17303-17314.
355. A. Bassan, T. Borowski, P.E.M. Siegbahn and C.J Schofield, Ethylene Biosynthesis by 1-Aminocyclopropane-1-Carboxylic Acid Oxidase. A DFT study,
Chem. Eur. J. 12 (2006) 8835-8846.
356. P.E.M. Siegbahn and M. Lundberg, Hydroxide Instead of Bicarbonate in the
Structure of the Oxygen Evolving Complex, J. Inorg. Biochem. 100 (2006)
1035-1040.
30
357. A. Bassan, M.R.A. Blomberg, T. Borowski and P.E.M. Siegbahn, Theoretical
Studies of Enzyme Mechanisms Involving High-Valent Iron Intermediates, J.
Inorg. Biochem. 100 (2006) 727-743.
358. M.R.A. Blomberg and P.E.M. Siegbahn, Different Types of Biological Proton
Transfer Reactions Studied by Quantum Chemical Methods, Biochim. Biophys. Acta 1757 (2006) 969-980.
359. M.R.A. Blomberg and P.E.M. Siegbahn, Quantum Chemistry Applied to the
Mechanisms of Transition Metal Containing Enzymes - Cytochrome c Oxidase
a Particularly Challenging Case, J. Comp. Chem. 27 (2006) 1373-1384.
360. V. Georgiev, T. Borowski and P.E.M. Siegbahn, Catalytic Reaction Mechanism
of MndD, J. Biol. Inorg. Chem. 11 (2006) 571-585.
361. P.E.M. Siegbahn and T. Borowski, Modeling Enzymatic Reactions Involving
Transition Metals, Acc. Chem. Res. 39 (2006) 729-738.
362. L.M. Blomberg, M.R.A. Blomberg and P.E.M. Siegbahn, Reduction of Nitric
Oxide in Bacterial Nitric Oxide Reductase, Biochim. Biophys. Acta 1757
(2006) 240-252.
363. L.M. Blomberg, M.R.A. Blomberg and P.E.M. Siegbahn, Theoretical Study
of the Reduction of Nitric Oxide in an A-type Flavoprotein, J. Biol. Inorg.
Chem. 12 (2007) 79-89.
364. P.E.M. Siegbahn, The Performance of Hybrid DFT on Mechanisms Involving
Transition Metal Complexes in Enzymes, J. Biol. Inorg. Chem. 11 (2006)
695-701.
365. P.E.M. Siegbahn, O-O Bond Formation in the S4 -State of the Oxygen Evolving
Complex in Photosystem II, Chem. Eur. J. 12 (2006) 9217-9227.
366. T. Borowski and P.E.M. Siegbahn, Mechanism for Catechol Ring-Cleavage by
Non-Heme Iron Intradiol Dioxygenases: A Hybrid DFT Study, J. Am. Chem.
Soc. 128 (2006) 12941-12953.
367. P.E.M. Siegbahn, Hybrid Density Functional Study of the Oxidized States of
NiFe-Hydrogenase, C. R. Chimie 10 (2007) 766-774.
368. T. Borowski, S. de Marothy, E. Broclawik, C.J. Schoefield and P.E.M. Siegbahn, Mechanism for Cyclization Reaction by Clavaminic Synthase (CAS).
Insights from Modeling Studies, Biochemistry 46 (2007) 3682-3691.
369. P.E.M. Siegbahn, J.W. Tye and M.B. Hall, Computational Studies of [NiFe]
and [FeFe] Hydrogenases, Chem. Rev. 107 (2007) 4414-4435.
31
370. M.H. Olsson, P.E.M. Siegbahn, M.R.A. Blomberg and A. Warshel, Exploring the Pathways for Coupled ET/PT in Cytochrome C Oxidase; A General
Framework for Examining Energetics and Mechanistic Alternatives, Biochim.
Biophys. Acta 1767 (2007) 244-260.
371. P.E.M. Siegbahn and M.R.A. Blomberg, Modeling of Mechanisms for Metalloenzymes Where Protons and Electrons Enter or Leave, in Computational
Modeling for Homogeneous Catalysis and Biocatalysis, 2008 p57-81; edited by
K. Morokuma and J. Musaev, Wiley-VCH, Germany.
372. P.E.M. Siegbahn and M.R.A. Blomberg, Energy Diagrams and Mechanism for
Proton Pumping in Cytochrome c Oxidase, Biochim. Biophys. Acta. 1767
(2007) 1143-1156.
373. H. Noack and P.E.M. Siegbahn, Theoretical Investigation on the Oxidative
Chlorination Performed by a Biomimetic Non-Heme Iron Catalyst, J. Biol.
Inorg. Chem. 12 (2007) 1151-1162.
374. A.J. Johansson, M.R.A. Blomberg and P.E.M. Siegbahn, Quantum Chemical
Modeling of the Oxidation of Dihydroanthracene by the Biomimetic Non-Heme
Iron Catalyst [(TMC)FeIV (O)]2+ , J. Phys. Chem. 111 (2007) 12397-12406.
375. P.E.M. Siegbahn, Mechanism and Energy Diagram for O-O Bond Formation
in the Oxygen Evolving Complex in Photosystem II, Proc. R. Soc. 363 (2008)
1221-1228.
376. M.R.A. Blomberg, A.J. Johansson and P.E.M. Siegbahn, O-O bond Cleavage in
Dinuclear Peroxo Complexes of Iron Porphyrins - a Quantum Chemical Study,
Inorg. Chem. 46 (2007) 7992-7997.
377. P.E.M. Siegbahn, Theoretical Studies of O-O Bond Formation in Photosystem
II, Inorg. Chem. 47 (2008) 1779-1786.
378. M. Güell and P.E.M. Siegbahn, Theoretical Study of the Catalytic Mechanism
of Catechol Oxidase, J. Biol. Inorg. Chem. 12 (2007) 1251-1264.
379. T. Borowski, M.R.A. Blomberg and P.E.M. Siegbahn, Reaction Mechanism of
Apocarotenoid Oxygenase (ACO): A DFT Study, Chemistry Eur. J. 14 (2008)
2264-2276.
380. J. Rossmeisl, K. Dimitrievski, P.E.M. Siegbahn and J.K. Nørskov, Comparing
Electrochemical and Biological Water Splitting, J. Phys. Chem. C 111 (2007)
18821-18823.
381. M. Lundberg, P.E.M. Siegbahn and K. Morokuma, Mechanism for Isopenicillin
32
N Synthase from Density-functional Modeling Highlights the Similarities with
Other Enzymes in the 2-His-1-Carboxylate Family, Biochemistry 47 (2008)
1031-1042.
382. V. Georgiev, T. Borowski, M.R.A. Blomberg and P.E.M. Siegbahn, A Comparison of the Reaction Mechanisms of iron- and manganese-containing 2,3-HPCD:
An Important Spin Transition for Manganese, J. Biol. Inorg. Chem. 13 (2008)
929-940.
383. P.E.M. Siegbahn and M.R.A. Blomberg, Proton Pumping Mechanism in Cytochrome c Oxidase, J. Phys. Chem. (Sason Shaik issue) 112 (2008) 1277212780.
384. P.E.M. Siegbahn, A Structure Consistent Mechanism for Dioxygen Formation
in Photosystem II, Chemistry Eur. J. 14 (2008) 8290-8302.
385. S. Nilsson Lill and P.E.M. Siegbahn, An Autocatalytic Mechanism for NiFeHydrogenase: Reduction to Ni(I) Followed by Oxidative Addition, Biochemistry 48 (2009) 1056-1066.
386. M. Güell, J.M. Luis, M. Sola and P.E.M. Siegbahn, Theoretical Study of the
Hydroxylation of Phenolates by the Cu2 O2 (N,N’-dimethylethylenediamine)2+
2
Complex, J. Biol. Inorg. Chem. 14 (2009) 229-242.
387. M. Güell, J.M. Luis, P.E.M. Siegbahn and M. Sola, Theoretical Study of the
Hydroxylation of Phenols by an End-On Bound Superoxo Copper(II) Complex,
J. Biol. Inorg. Chem. 14 (2009) 273-285.
388. A.J. Johansson, M.R.A. Blomberg and P.E.M. Siegbahn, Quantifying the Effects of the Self-Interaction Error in Density Functional Theory: When do the
Delocalized States Appear ? II. Iron-oxo Complexes and Closed-Shell Substrate
Molecules, J. Chem. Phys. 129 (2008) 154301.
389. H. Noack, A.J. Johansson and P.E.M. Siegbahn, Enhancing the Catalytic
Activity of a Biomimetic Di-Iron Complex by the Introduction of a Water
Molecule as a Coordinating Lewis Base - Insights from Theoretical Modeling,
Dalton Trans. 34 (2009) 6741-6750.
390. K. Roos and P.E.M. Siegbahn, DFT study of the Manganese Containing
Ribonucleotide Reductase from Chlamydia Trachomatis: Why Manganese is
Needed in the Active Complex, Biochemistry 48 (2009) 1878-1887.
391. P.E.M. Siegbahn, Water Oxidation by the Manganese Cluster in Photosynthesis, in Computational Inorganic and Bioinorganic Chemistry, 2009 ; edited by
33
E.I Solomon, R.A. Scott and R.B. King, John Wiley and Sons, Ltd, Chichester,
England, pp 229-240.
392. P.E.M. Siegbahn and M.R.A. Blomberg, Two Cases of Bond-Dissociation Using
Hybrid DFT, Intern. J. Quantum Chem. 110 (2010) 317-322.
393. P.E.M. Siegbahn and F. Himo, Recent Developments of the Quantum Chemical
Cluster Approach for Modeling Enzyme Reactions, J. Biol. Inorg. Chem. 14
(2009) 643-651.
394. P.E.M. Siegbahn and M.R.A. Blomberg, The Combined Picture from Theory
and Experiments on Water Oxidation, Oxygen Reduction and Proton Pumping, Dalton Trans. (2009) 5832-5840.
395. P.E.M. Siegbahn, Structures and Energetics for O2 Formation in Photosystem
II, Acc. Chem. Res. 42 (2009) 1871-1880.
396. V. Georgiev, T. Borowski, P.E.M. Siegbahn, On the Stability of the Gem Diol
Intermediate in the Reaction of O-O Bond Cleavage by Extradiol Dioxygenases.
A Hybrid DFT Study, J. Mol. Mod. 16 (2010) 1673-1677.
397. P.E.M. Siegbahn, Water Oxidation in Photosystem II: Oxygen Release, Proton
Release and the Effect of Chloride, Dalton Trans. (2009) 10063-10068.
398. S.-L. Chen, V. Pelmenschikov, M.R.A. Blomberg and P.E.M. Siegbahn, Is
There a Ni-Methyl Intermediate in the Mechanism of Methyl-Coenzyme M
Reductase (MCR) ? J. Am. Chem. Soc. 131 (2009) 9912-9913.
399. V. Georgiev, H. Noack, M.R.A. Blomberg and P.E.M. Siegbahn, A DFT Study
on the Catalytic Reactivity of a Functional Model Complex for IntradiolCleaving Dioxygenases, J. Phys. Chem. B 114 (2010) 5878-5885.
400. M.R.A. Blomberg and P.E.M. Siegbahn, Quantum Chemistry as a Tool in
Bioenergetics, Biochim. Biophys. Acta. 1797 (2010) 129-142.
401. P.E.M. Siegbahn, An Energetic Comparison of Different Models for the Oxygen
Evolving Complex of Photosystem II, J. Am. Chem. Soc. 131 (2009) 1823818239.
402. S.-L. Chen, M.R.A. Blomberg and P.E.M. Siegbahn, How is a Co-Methyl Intermediate Formed in the Reaction of Cobalamin-Dependent Methionine Synthase
? Theoretical Evidence for a Two-Step Methyl Cation Transfer Mechanism, J.
Phys. Chem. B 115 (2011) 4066-4077.
403. P.E.M. Siegbahn and F. Himo, The Quantum Chemical Cluster Approach for
Modeling Enzyme Reactions. Wiley Interdisciplinary Reviews: Computational
34
Molecular Science Vol.1 (2011) 323-336.
404. P.E.M. Siegbahn, Theoretical Studies of O-O and H-H Bond Formation in
Enzymes, in Molecular Solar Fuels, 2011; edited by T.J. Wydrzynski and W.
Hillier, RSC Publishing, Cambridge, England; Ch.13, 387-407.
405. S. Schinzel, J. Schraut, A.V. Arbuznikov, P.E.M. Siegbahn and M. Kaupp,
Density Functional Calculations of 55 Mn, 14 N and 13 C Electron Paramagnetic
Resonance Parameters Support an Energetically Feasible Model for the S2
State of the Oxygen-Evolving Complex of Photosystem II, Chemistry Eur. J.
16 (2010) 10424-10438.
406. P.E.M. Siegbahn and M.R.A. Blomberg, Quantum Chemical Studies of ProtonCoupled Electron Transfer in Metallo-Enzymes, Chem. Rev. 110 (2010) 70407061.
407. T. Borowski, H. Noack, M. Radoń, K. Zych and P.E.M. Siegbahn, Mechanism
of Selective Halogenation by SyrB2 - a Computational Study, J. Am. Chem.
Soc. 132 (2010) 12887-12898.
408. P.E.M. Siegbahn and T. Borowski, Comparison of QM-only and QM/MM Models for the Mechanism of Tyrosinase, Faraday Symp. Chem. Soc. 148 (2011)
109-117.
409. H. Noack, V. Georgiev, A.J. Johansson, M.R.A. Blomberg and P.E.M. Siegbahn, Theoretical Insights into Heme Catalyzed Oxidation of Cyclohexane to
Adipic Acid, Inorg. Chem. 50 (2011) 1194-1202.
410. P.E.M. Siegbahn, M.R.A. Blomberg and S.-L. Chen, Significant van der Waals
Effects in Transition Metal Complexes, J. Chem. Theory Comput. 6 (2010)
2040-2044.
411. M.R.A. Blomberg and P.E.M. Siegbahn, A Quantum Chemical Study of the
Mechanism for Proton Coupled Electron Transfer Leading to Proton Pumping
in Cytochrome c Oxidase, Mol. Phys. (H.F. Schaefer issue), 108 (2010) 27332743.
412. T. Borowski and P.E.M. Siegbahn, Density Functional Theory Studies on NonHeme Iron Enzymes, in Iron-Containing Enzymes: Versatile Catalysts of Hydroxylation Reactions in Nature, edited by S. de Visser, RSC Publishing, Cambridge, England, Ch.16, 88-118.
413. K. Roos and P.E.M. Siegbahn, Oxygen Cleavage with Manganese and Iron in
Ribonucleotide Reductase from Chlamydia Trachomatis, J. Biol. Inorg. Chem.
35
16 (2011) 553-565.
414. P.E.M. Siegbahn, Recent Theoretical Studies of Water Oxidation in Photosystem II, J. Photochem. Photobiol. B: Biology 104 (2011) 94-99.
415. P.E.M. Siegbahn, The Effect of Backbone Constraints - the Case of Water Oxidation by the Oxygen Evolving Complex in Photosystem II, ChemPhysChem
12 (2011) 3274-3280.
416. M.R.A. Blomberg and P.E.M. Siegbahn, The Mechanism for Proton Pumping in Cytochrome c Oxidase from an Electrostatic and Quantum Chemical
Perspective, Biochim. Biophys. Acta. 1817 (2012) 495-505.
417. X. Li, G. Chen, S. Schinzel and P.E.M. Siegbahn, A Comparison Between
Artificial and Natural Water Oxidation, Dalton Trans. 40 (2011) 11296-11307.
418. K. Roos and P.E.M. Siegbahn, A Comparison of Two-Electron Chemistry Performed by the Manganese and Iron Heterodimer and Homodimers, J. Biol.
Inorg. Chem. 17 (2012) 363-373.
419. P.E.M. Siegbahn, Mechanisms for Proton Release During Water Oxidation in
the S2 to S3 and S3 to S4 Transitions in Photosystem II, Phys. Chem. Chem.
Phys. 14 (2012) 4849-4856.
420. M.E. Ertem, C.J. Cramer, F. Himo and P.E.M. Siegbahn, N-O Bond Cleavage
Mechanism(s) in Nitrous Oxide Reductase, J. Biol. Inorg. Chem. 17 (2012)
687-698.
421. T. Borowski, A. Wojcik, A. Milaczewska, V. Georgiev, M.R.A. Blomberg and
P.E.M. Siegbahn, The Alkenyl Migration Mechanism Catalyzed by Extradiol
Dioxygenases: A Hybrid DFT Study, J. Biol. Inorg. Chem. 17 (2012) 881-890.
422. P.E.M. Siegbahn, M.R.A. Blomberg and S.-L. Chen, How is Methane Formed
and Oxidized Reversibly, Catalyzed by Ni-containing Methyl-Coenzyme M Reductase? , Chemistry Eur. J. 18 (2012) 6309-6315; 12171-12171.
423. K. Roos and P.E.M. Siegbahn, Mechanism for Activation of Dimanganese Class
Ib Ribonucleotide Reductase by Hydrogen Peroxide, Inorg. Chem. in press.
424. K. Roos, M.R.A. Blomberg and P.E.M. Siegbahn, Formation of an Unusual
Post-Translational Tyrosine-Valine Crosslink in a Manganese-Iron Heterodimer
Oxidase from Mycobacterium Tuberculosis, in manuscript.
425. B. Brena, H. Ågren and P.E.M. Siegbahn, Modeling Near Edge Fine Structure X-ray Spectra of the Manganese Catalytic Site for Water Oxidation in
Photosystem II, J. Am. Chem. Soc. 134 (2012) 17157-17167.
36
426. M.R.A. Blomberg and P.E.M. Siegbahn, The Mechanism for N2 O Generation in
Bacterial Nitric Oxide Reductase - a Quantum Chemical Study, Biochemistry
51 (2009) 5173-5186.
427. S.-L. Chen, M.R.A. Blomberg and P.E.M. Siegbahn, How Is a Co-Methyl Intermediate Formed in the Reaction of Cobalamin-Dependent Methionine Synthase? Theoretical Evidence for a Two-Step Methyl Cation Transfer Mechanism J. Phys. Chem. B, 115 (2011) 4066-4077.
428. J.J. Griese, K. Roos, N. Cox, H.S. Shafaat, T. Astlind, A. Gräslund, W. Lubitz, P.E.M. Siegbahn and M. Högbom, Direct Observation of Structurally
Encoded Metal Discrimation and Ether Bond Formation in a Heterodinuclear
Metalloprotein, Proc. Nat’l. Academy Sci. 43 (2013) 17189-17194.
429. A. Wojcik, E. Broclawik, P.E.M. Siegbahn and T. Borowski, Mechanism of
Benzylic Hydroxylation by 4-Hydroxymandelate Synthase. A Computational
Study, Biochemistry 51 (2012) 9570-9580.
430. Y.-F. Liu, J.-G. Yu, P.E.M. Siegbahn, M. Blomberg, Theoretical Study of the
Oxidation of Phenolates by the Cu2 O2 (N,N’-di-tert-butylethylenediamine)2+
2
Complex, Chemistry Eur. J. 19 (2013) 1942-1954.
431. P.E.M. Siegbahn, Water Oxidation Mechanism in Photosystem II, Including
Oxidations, Proton Release Pathways, O-O Bond Formation and O2 Release,
Biochim. Biophys. Acta. 1827 (2013) 1003-1019.
432. P.E.M. Siegbahn, Substrate Water Exchange for the Oxygen Evolving Complex
in PSII in the S1 , S2 and S3 States, J. Am. Chem. Soc. 135 (2013) 9442-9449.
433. M.R.A. Blomberg and P.E.M. Siegbahn, Why is the Reduction of NO in Cytochrome C Dependent Nitric Oxide Reductase not Electrogenic ? , Biochim.
Biophys. Acta. 1827 (2013) 826-833.
434. X. Li and P.E.M. Siegbahn, Water Oxidation Mechanism for Synthetic Cooxides with small Nuclearity, J. Am. Chem. Soc. 135 (2013) 13804-13813.
435. P.E.M. Siegbahn and M.R.A. Blomberg, Mutations in the D-channel of Cytochrome c Oxidase Causes Leakage of the Proton Pump, FEBS letters 588
(2014) 545-548.
436. R.-Z. Liao, X.-C. Li, P. Siegbahn, Reaction Mechanism of Water Oxidation
Catalyzed by an Iron-TAML Complex, A DFT Study, Eur. J. Inorg. Chem.
in press.
437. M.R.A. Blomberg, T. Borowski, F. Himo, R.-Z. Liao, and P.E.M. Siegbahn,
37
Quantum Chemical Studies of Mechanisms for Metalloenzymes, Chem. Rev.
114 (2014) 3601-3658.
438. M.R.A. Blomberg and P.E.M. Siegbahn, Proton Pumping in Cytochrome c Oxidase: Energetic Requirements and the Role of two Proton Channels, Biochim.
Biophys. Acta. in press.
439. S.-L. Chen, M.R.A. Blomberg and P.E.M. Siegbahn, An Investigation of Possible Competing Mechanisms for Ni-Containing Methyl-Coenzyme M Reductase,
Phys. Chem. Chem. Phys. 16 (2014) 14029-14035.
440. W.A.A. Arafa, M.D. Kärkäs, B.-L. Lee, T. Åkermark, R.-Z. Liao, P.E.M. Siegbahn and B. Åkermark, Dinuclear Manganese Complexes for Water Oxidation:
Evaluation of Electronic Effects and Catalytic Activity, Phys. Chem. Chem.
Phys. 16 (2014) 11950-11964.
441. M.D. Kärkäs, R.-Z. Liao, T.M. Laine, T. Åkermark, S.R. Karim, P.E.M. Siegbahn and B. Åkermark, Molecular Ruthenium Complexes Carrying RedoxActive Ligands: Insight into Water Oxidation Catalysis through the Use of
Linear Free Energy Relationships, submitted to Nature.
442. P.E.M. Siegbahn and M.R.A. Blomberg, Energy Diagrams for Water Oxidation in Photosystem II using Different Density Functionals, J. Chem. Theory
Comput. 10 (2014) 268-272.
443. P.E.M. Siegbahn, Water Oxidation Energy Diagrams for Photosystem II for
Different Protonation States, and the Effect of Removing Calcium, Phys.
Chem. Chem. Phys. 16 (2014) 11893-11900.
444. E.A. Karlsson, B.-L. Lee, R.-Z. Liao, T. Åkermark, M.D. Kärkäs, V.S. Becerril,
P.E.M. Siegbahn, X. Zou, M. Abrahamsson, and B. Åkermark, Synthesis and
Electron Transfer Processes in a New Family of Ligands for Coupled Ru-Mn2
Complexes, ChemPlusChem submitted.
445. X. Li, P. E. M. Siegbahn and U. Ryde, A Simulation of the Isotropic EXAFS
Spectra for the S2 and S3 Structures of the Oxygen Evolving Complex in
Photosystem II, Using a Quantum Chemical Cluster Model, J. Am. Chem.
Soc. submitted.
446. R.-Z. Liao, P.E.M. Siegbahn and B. Åkermark, Photosystem II Like Water
Oxidation Mechanism in a Bioinspired Tetranuclear Manganese Complex, submitted.
447. A. Wojcik, E. Broclawik, P.E.M. Siegbahn, M. Lundberg, G. Moran and T.
38
Borowski, The Role of Substrate Positioning in the Catalytic Reaction of 4hydroxyphenylpyruvate Dioxygenase a QM/MM Study, J. Am. Chem. Soc.
in press.
448. R.-Z. Liao and P.E.M. Siegbahn, Which Oxidation State Leads to O-O Bond
Formation in Cp∗ Ir(bpy)Cl Catalyzed Water Oxidation, Ir(V), Ir(VI), or
Ir(VII) ? , ACS Catalysis in press.
449. H.S. Shafaat, J.J. Griese, D.A. Pantazis, K. Roos, A. Gräslund, P.E.M. Siegbahn, F. Neese, W. Lubitz, M. Högbom and N. Cox, Electronic Structural
Flexibility of Heterobimetallic Mn/Fe Cofactors, J. Am. Chem. Soc. in press.
450. M.R.A. Blomberg and P.E.M. Siegbahn, A New Mechanism for Oxygen Reduction in Cytochrome c Oxidase, to be published.
451. R.-Z. Liao and P.E.M. Siegbahn, Mechanism of O-O Bond Formation in a
Tetranuclear Manganese Cluster A Density Functional Theory Study, in preparation.
39