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.

H2S and SO2, Theor. Chim. Acta 21 (1971) 368.

6. U. Gelius, B. Roos and P. Siegbahn, MO-SCF-LCAO Studies of Sulphur Com-

pounds. II. The Sulphate Ion, Theor. Chim. Acta 23 (1971) 59.

7. U. Gelius, B. Roos and P. Siegbahn, MO-SCF-LCAO Studies of Sulphur Com-

pounds. 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 Ethy-

lene, Acetylene and Benzene, Theor. Chim. Acta 31 (1973) 1.

10. B. Roos and P. Siegbahn, Large Scale CI-calculations for Studies of Energy Sur-

faces 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 Inter-

action 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

1

Integrals, in Proceedings of SRC Atlas Symposium No. 4, ”Quantum Chem-

istry - 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 H2CO-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 Inter-

action Calculations of Nuclear Spin-Spin Coupling Constants II. Some Poly-

atomic 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. Meth-

ods 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 Con-

tracted 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 H3O 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. Karlstrom, 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. Almlof, 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 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 Graph-

ical 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 Con-

stants. 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 Graph-

ical 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 - Configu-

ration 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 Elec-

tronic Energy Matrix Elements, edited by J. Hinze (springer-Verlag, Berlin,

1981), p.119.

41. P.E.M. Siegbahn, J. Almlof, A. Heiberg and B.O. Roos, The Complete Ac-

tive 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 Po-

tential Curve of the Beryllium Dimer, Intern J. Quantum Chem. S14 (1980)

229.

43. B. Jonsson, B.O. Roos, P.R. Taylor and P.E.M. Siegbahn, MCSCF-CI Calcu-

lations 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 14-

16, 1980.

45. P.E.M. Siegbahn, Large Scale Contracted MC-CI Calculations on Acetylene

and its Dissociation into two CH(2Π) 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, Amster-

dam, 1981).

49. M. Larsson, M.R.A. Blomberg and P.E.M. Siegbahn, Theoretical and Experi-

mental 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 H2O, 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. Agren, 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 C2H2S, J. Chem. Phys. 78 (1983) 1384.

60. M. Larsson and P.E.M. Siegbahn, A Theoretical Study of the Radiative Life-

time of the CH A2∆-state, J. Chem. Phys. 79 (1983) 2270.

61. M. Larsson and P.E.M. Siegbahn, The Radiative Lifetime of the A1Π-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 Con-

tribution 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 Hy-

drogen 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 X1Σ+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 Determina-

tion of the X2Σ+ and A2Π 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 Inves-

6

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

(H2O)2Pd, 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, Dares-

bury 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 En-

ergy 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. Backvall, E.E. Bjorkman, L.Pettersson and P. Siegbahn, Reactivity of

Coordinated Nucleophiles Towards Cis-Migration in Π-Olefinpalladium Com-

plexes, 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, Vis-

ible 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. Stromberg, 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. Karlstrom, 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(C2H4) Complex. A CASSCF-CI Study, J. Phys.

Chem. 89 (1985) 2180.

93. H.P. Luthi, P.E.M. Siegbahn and J. Almlof, 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 Bind-

ing Energies and Auger Electron Energies of Solvated Clusters: A Computa-

tional 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. Luthi, P.E.M. Siegbahn, J. Almlof, 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. Backvall, E.E. Bjorkman, 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. Backvall, E.E. Bjorkman, 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. Almlof, M. Larsson and P. Siegbahn, CASSCF and CCI Cal-

culations 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 Cr2H6, Chem. Phys. Letters 122

(1985) 453.

105. M. Blomberg, U. Brandemark, I. Panas, P. Siegbahn and U. Wahlgren, Accu-

rate 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 Mg2NiH4- and Mg2FeH6- Crystals De-

scribed 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. Backvall, 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 Fe2N2: 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. Akeby, 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. Schule, U. Brandemark, P. Siegbahn and U. Wahlgren, A Compar-

ison 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. Almlof 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 Car-

bonyl to a Single Palladium Atom and to a Palladium Dimer, Chem. Phys.

Letters 150 (1988) 522.

124. U.G. Jørgensen, J. Almlof and P.E.M. Siegbahn, CASSCF Calculations of the

Vibrational Band Strengths for C3, Astrophys. J. 343 (1989) 554.

125. I. Panas, J. Schule, P. Siegbahn and U. Wahlgren, On the Cluster Convergence

10

of Chemisorption Energies, Chem. Phys. Letters 149 (1988) 265.

126. J. Schule, 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 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. Schule 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 Cu2O, submitted.

135. J. Almlof, 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. Akeby, 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. Akeby, 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 Het-

erogeneous Catalysis, (edited by F. Ruette, Kluwer Academic Publishers, Dor-

drecht, 1992), p39.

142. P.E.M. Siegbahn and U. Wahlgren, Cluster Modelling of Chemisorption En-

ergetics, 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. Almlof, 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, Ox-

idative Addition of Alkane C-H and C-C Bonds to Transition Metals - A Com-

parison 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 Tran-

sition Metal Dimers, J. Chem. Phys. 95 (1991) 364.

149. K.J. Børve 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. Martensson, 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-

tential Energy Surface for the Reaction N+(3P) + H2(1Σ+

g ) ←→ NH+(X2Π)

+ H(2S), J. Chem. Phys. 96 (1992) 8202.

153. M.R.A. Blomberg and P.E.M. Siegbahn, Pd2N2 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 Theo-

retical 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. Akeby, Theoretical Ion-

ization 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 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

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 Cu+17CO,

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 Clus-

ter 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. Akeby, and U. Wahlgren, Large-Scale Com-

putations on Three Quantum Chemical Problems, Proceedings of the Work-

shop on Supercomputing Tools for Science and Engineering, Pisa, Italy, De-

cember 4-7, 1989.

171. R. Akesson, L.G.M. Pettersson, M. Sandstrom, 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. Akesson, L.G.M. Pettersson, M. Sandstrom, 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. Akeby, 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. Brostrom and S. Man-

nervik, Theoretical Potential Curves for the A 2Π and X 2Σ+ 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 Metal-

Alkyl Bond for Second Row Transition Metal Atoms, Chem. Phys. Letters

205 (1993) 290.

190. V. R. Jensen, M. Ystenes, K. Warnmark, B. Akermark, 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 Inser-

tion 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 The-

oretical 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 Tri-

atomic 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-CH3, M-CH2(OH), M-CH2(NH2) and M-CH2F, J.

Am. Chem. Soc. 116 (1994) 7722.

206. P.E.M. Siegbahn and M. Svensson, Different Electronic Structure Require-

ments 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 Ammo-

nia, 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 Hy-

drogen 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(η2)-arene] in Mercury Photosensi-

tized 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. Svens-

son, 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 Experi-

ment, J. Phys. Chem. 101A (1997) 1567.

220. P.E.M. Siegbahn, Models for the Description of the H3O+ and OH− Ions in

Water, J. Comp. Chem. 17 (1996) 1099.

221. P.E.M. Siegbahn, Electronic Structure Calculations for Molecules Containing

TransitionMetals, 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(C5H5)(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(η2-arene)] in Hg Photosensi-

tized Reactions of Arenes: C-C, C-O, and C-N Bond Cleavage, Organometallics

15 (1996) 1166.

224. P.E.M. Siegbahn, S. Stromberg and K. Zetterberg, The Intrinsic Aptitude of

Cationic Methylpalladium to Associate Ethylene and to Further Undergo Sub-

sequent 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 Hy-

drogen Bonds, J. Am. Chem. Soc. 117 (1995) 12875.

226. R.H. Crabtree, P.E.M. Siegbahn, O. Eisenstein, A.L. Rheingold and T.F. Koet-

zle, 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 Mech-

anism 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(H2O)n and PdHCl(H2O)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 Re-

sults 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 Clus-

ter Models, Theor. Chim. Acta 94 (1996) 297.

231. P.E.M. Siegbahn, Two, Three and Four Water Chain Models for the Nucle-

ophilic Addition Step in the Wacker Process, J. Phys. Chem. 100 (1996)

14672.

232. D. Musaev, M. Svensson, K. Morokuma, S. Stromberg, 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-

19

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. Akermark

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. Almlof issue),

97 (1997) 289.

236. B. Jedlicka, R.H. Crabtree and P.E.M. Siegbahn, Origin of Solvent Acceler-

ation in Organolithium Metal-Halogen Exchange Reactions, Organometallics

16 (1997) 6021-6023.

237. P.E.M. Siegbahn, S. Stromberg 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) 4147-

4152.

238. M.R.A. Blomberg and P.E.M. Siegbahn, Calculating Bond Strengths for Tran-

sition 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. Almlof 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. Sandstrom, Hydration of Beryllium, Mag-

nesium, 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 Sys-

tems, p.233-253, (edited by P. Comba and L. Banci, Kluwer Academic Pub-

lishers, 1997).

243. M. Pavlov, P.E.M. Siegbahn, M.R.A. Blomberg and R. H. Crabtree, The Mech-

20

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 Rad-

icals, 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+ + C3H8, 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 Ribonu-

cleotide Reductase, J. Am. Chem. Soc. 120 (1998) 8417-8429.

248. J. Burdeniuc, P.E.M. Siegbahn and R.H. Crabtree, Perfluoroalkane Photode-

fluorination 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 Chem-

istry, Lecture Notes in Chemistry, Springer Verlag, 1997.

250. P.E.M. Siegbahn, R.H. Crabtree and Par 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 De-

hydrase Reaction of 1,2- Dihydroxyethane Utilizing a Hydrogen-Bonded Car-

boxylic 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 Trans-

fer in Ribonucleotide Reductase (RNR), J. Phys. Chem. B102 (1998) 10622-

10629.

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 BH3NH3, 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 Ac-

tivation 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 Biolog-

ically 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 Biochem-

22

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. Wikstrom, 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 Photosyn-

thetic 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 - Pro-

cesses 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.

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. Wikstrom, Mod-

eling 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, Com-

putational Analysis of the Autocatalytic Posttranslational Cyclization Ob-

served in Histidine Ammonia-Lyase. A Comparison with Green Fluorescent

Protein, J. Am. Chem. Soc. 123 (2001) 4679.

282. K.-B. Cho, F. Himo, A. Graslund and P.E.M. Siegbahn, The Substrate Re-

action 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 Theo-

retical 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 In-

termediate 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 Chemi-

24

cal Studies, J. Am. Chem. Soc. 124 (2002) 4039-4049.

289. R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. Agren, 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 Ty-

rosyl 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 Iron-

Complex 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 Dioxy-

gen 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 Met-

alloproteinases: Two-Layered ONIOM Study, Inorg. Chem. 41 (2002) 5659-

5666.

299. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Modeling Water Ex-

change 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 Chem-

ical 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 Con-

taining 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 Ox-

idases (CAO’s), J. Comp. Chem. 24 (2003) 1599-1609.

306. P.E.M. Siegbahn, Quantum Chemical Studies of Redox-Active Enzymes, Fara-

day Symp. Chem. Soc. 124 (2003) 289-296.

307. P.E.M. Siegbahn, A Comparison of O-O Bond-Cleavage for Dicopper Com-

plexes 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 Aro-

matic Hydroxylation by an Activated FeIV =O Core in Tetrahydrobiopterin-

Dependent Hydroxylases, Chem. Eur. J. 9 (2003) 4055-4067.

310. M.R.A. Blomberg, P.E.M. Siegbahn and M. Wikstrom, Metal-Bridging Mech-

anism 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. Dolker, 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 Pho-

tosystem II and Cytochrome Oxidase, (G.T. Babcock volume), Biochim. Bio-

phys. Acta 1655, (2004), 45-50.

316. K.-B. Cho, V. Pelmenschikov, A. Graslund and P.E.M. Siegbahn, Density

Functional Calculations on Class III Ribonucleotide Reductase: Substrate Re-

action Mechanism with Two Formates, J. Phys. Chem. B. 108 (2004) 2056-

2065.

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. Agren, Spin Transition

During H2O2 Formation in the Oxidative Half-Reaction of Copper Amine Ox-

idases (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 Ki-

netic 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 Acti-

27

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 2,3-

Dioxygenase, 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 Quan-

tum Mechanical Corrections in Hydrogen Atom Transfer Reactions in Metal-

loenzymes, J. Biol. Inorg. Chem. 9 (2004) 96-99.

329. A. Bassan, M.R.A. Blomberg, T. Borowski and P.E.M. Siegbahn, Oxygen Ac-

tivation 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-His-

1-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, Nonenzy-

matic 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 Con-

tribution From Quantum Chemical Studies , J. Comp. Chem. 28 (2007)

528-539.

342. M. Lundberg and P.E.M. Siegbahn, Agreement Between Experiment and Hy-

brid 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. Wikstrom,

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 Self-

Interaction 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 Mod-

eling 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 Biosyn-

thesis 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. Bio-

phys. 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. Sieg-

bahn, 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, Explor-

ing 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 Metal-

loenzymes 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. Guell 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 Compari-

son 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 Cy-

tochrome c Oxidase, J. Phys. Chem. (Sason Shaik issue) 112 (2008) 12772-

12780.

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 NiFe-

Hydrogenase: Reduction to Ni(I) Followed by Oxidative Addition, Biochem-

istry 48 (2009) 1056-1066.

386. M. Guell, J.M. Luis, M. Sola and P.E.M. Siegbahn, Theoretical Study of the

Hydroxylation of Phenolates by the Cu2O2(N,N’-dimethylethylenediamine)2+2Complex, J. Biol. Inorg. Chem. 14 (2009) 229-242.

387. M. Guell, 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 Ef-

fects 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 Photosynthe-

sis, 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 Pump-

ing, 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 Intradiol-

Cleaving 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) 18238-

18239.

402. S.-L. Chen, M.R.A. Blomberg and P.E.M. Siegbahn, How is a Co-Methyl Inter-

mediate 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 55Mn, 14N and 13C 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 Proton-

Coupled Electron Transfer in Metallo-Enzymes, Chem. Rev. 110 (2010) 7040-

7061.

407. T. Borowski, H. Noack, M. Radon, 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/MMMod-

els 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. Sieg-

bahn, 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) 2733-

2743.

412. T. Borowski and P.E.M. Siegbahn, Density Functional Theory Studies on Non-

Heme Iron Enzymes, in Iron-Containing Enzymes: Versatile Catalysts of Hy-

droxylation Reactions in Nature, edited by S. de Visser, RSC Publishing, Cam-

bridge, 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 Photosys-

tem II, J. Photochem. Photobiol. B: Biology 104 (2011) 94-99.

415. P.E.M. Siegbahn, The Effect of Backbone Constraints - the Case of Water Ox-

idation 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 Pump-

ing 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 Per-

formed 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 Re-

ductase? , 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. Agren and P.E.M. Siegbahn, Modeling Near Edge Fine Struc-

ture 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 N2OGeneration 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 In-

termediate Formed in the Reaction of Cobalamin-Dependent Methionine Syn-

thase? Theoretical Evidence for a Two-Step Methyl Cation Transfer Mecha-

nism J. Phys. Chem. B, 115 (2011) 4066-4077.

428. J.J. Griese, K. Roos, N. Cox, H.S. Shafaat, T. Astlind, A. Graslund, W. Lu-

bitz, P.E.M. Siegbahn and M. Hogbom, 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 Cu2O2(N,N’-di-tert-butylethylenediamine)2+2Complex, 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 Cy-

tochrome 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 Co-

oxides 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 Cy-

tochrome 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 Ox-

idase: 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 Possi-

ble Competing Mechanisms for Ni-Containing Methyl-Coenzyme M Reductase,

Phys. Chem. Chem. Phys. 16 (2014) 14029-14035.

440. W.A.A. Arafa, M.D. Karkas, B.-L. Lee, T. Akermark, R.-Z. Liao, P.E.M. Sieg-

bahn and B. Akermark, Dinuclear Manganese Complexes for Water Oxidation:

Evaluation of Electronic Effects and Catalytic Activity, Phys. Chem. Chem.

Phys. 16 (2014) 11950-11964.

441. M.D. Karkas, R.-Z. Liao, T.M. Laine, T. Akermark, S.R. Karim, P.E.M. Sieg-

bahn and B. Akermark, Molecular Ruthenium Complexes Carrying Redox-

Active 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 Oxida-

tion 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. Akermark, M.D. Karkas, V.S. Becerril,

P.E.M. Siegbahn, X. Zou, M. Abrahamsson, and B. Akermark, 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. Akermark, Photosystem II Like Water

Oxidation Mechanism in a Bioinspired Tetranuclear Manganese Complex, sub-

mitted.

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 4-

hydroxyphenylpyruvate 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. Graslund, P.E.M. Sieg-

bahn, F. Neese, W. Lubitz, M. Hogbom 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 Re-

duction 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 prepa-

ration.

39