Publications, January 2017
1. M.R.A Blomberg and P.E.M. Siegbahn, “Beryllium dimer, a Critical Test Case
of MBPT and CI Methods”, Int. J. Quantum Chem. 14 (1978) 583.
2. M.R.A. Blomberg, I. Fischer-Hjalmars and A. Henriksson-Enflo, “Model Studies on the Binding of Lithium and Beryllium in Biological systems”, Israel J.
of Chem. 19 (1980) 143.
3. M.R.A. Blomberg and U. Wahlgren, “Pseudo potential, MCSCF, and Limited
CI calculations Nickel-bis-dithiolene”, Chem. Phys. 49 (1980) 117.
4. M.R.A. Blomberg, P.E.M. Siegbahn and B.O. Roos, “The Ground State Potential Curve of the Beryllium Dimer”, Int. J. Quantum Chem., Symposium
14 (1980) 229.
5. J. Kowalewski, A. Laaksonen, L. Nordenskiöld and M. Blomberg, “A nonempirical SCF-MO study of the Solomon-Bloemenbergen equation for the hexaaquonickel(II)ion”, J. Chem. Phys. 74 (1981) 2927.
6. M.R.A. Blomberg and P.E.M. Siegbahn, “The Ground-state Potential Curve
for F2 ”, Chem. Phys. Lett. 81 (1981) 4.
7. B.O. Roos, P. Linse, P.E.M. Siegbahn and M.R.A. Blomberg, “A simple
method for evaluation of the second-order perturbation energy from external
double-excitations with a CASSCF reference wave function”, Chem. Phys. 66
(1982) 197.
8. M. Larsson, M.R.A. Blomberg and P.E.M. Siegbahn, “Theoretical and experimental studies of a new predissociation in the A2 ∆ state of CCl”, Mol. Phys.
46 (1982) 365.
9. M.R.A. Blomberg, P.E.M. Siegbahn and B.O. Roos, “A theoretical study of
NiH; optical spectrum and potential curves”, Mol. Phys. 47 (1982) 127.
10. M. Blomberg, U. Brandemark, L. Pettersson and P. Siegbahn, “Contracted CI
Calculations on Models for Catalytic Reactions Involving Transition Metals”,
Int. J. Quant. Chem. 23 (1983) 855.
11. M.R.A. Blomberg and P.E.M. Siegbahn, “An Important Bound Singlet State
of NiH2 ”, J. Chem. Phys. 78 (1983) 986.
12. M.R.A. Blomberg and P.E.M. Siegbahn, “Singlet and Triplet Energy Surfaces
of NiH2 ”, J. Chem. Phys. 78 (1983) 5682.
13. M.R.A. Blomberg, U. Brandemark, and P.E.M. Siegbahn, “Theoretical Inves1
tigation of the Elimination and Addition Reactions of Methane and Ethane
with Nickel”, J. Am. Chem. Soc. 105 (1983) 5557.
14. U.B. Brandemark, M.R.A. Blomberg, L.G.M. Pettersson and P.E.M. Siegbahn,
“A Theoretical investigation of the addition of molecular hydrogen to Pd and
(H2 O)2 Pd”, J. Phys. Chem. 88 (1984) 4617.
15. 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, ed. by R.D. Amos and M.F. Guest (Daresbury).
16. M. Blomberg, Reactions, bonding and spectra of organometallic and diatomic
molecules, studied by high accuracy quantum chemical methods, dissertation,
Institute of Theoretical Physics, Stockholm 1983.
17. P.E.M. Siegbahn, M.R.A. Blomberg and C.W. Bauschlicher, Jr., “Potential
Energy Surfaces of MH2 (M=Co,Fe, and Cu)”, J. Chem. Phys. 81 (1984)
1373.
18. P.E.M. Siegbahn and M.R.A. Blomberg, “A theoretical study of the interacton
of iron and nickel with nitrogen”, Chem. Phys. 87 (1984) 189.
19. P.E.M. Siegbahn, M.R.A. Blomberg and C.W. Bauschlicher, Jr., “The dissociation of H2 on the Ni(100) surface”, J. Chem. Phys. 81 (1984) 2103.
20. M.R.A. Blomberg, U.B. Brandemark, P.E.M. Siegbahn, K. Broch-Mathisen
and G. Karlström, “Interaction between nickel and the ligand groups carbonyl,
water and phospine”, J. Phys. Chem. 89 (1985) 2171.
21. M.R.A. Blomberg and B. Liu, “The H3 potential surface revisited”, J. Chem.
Phys. 82 (1985) 1050.
22. M.R.A. Blomberg and B. Liu, “A theoretical investigation of the UV spectrum
of the ethyl radical”, J. Chem. Phys. 83 (1985) 3995.
23. 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.
24. 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, NATO ASI Series C176, (edited by A. Veillard,
Reidel, Strasbourg 1985).
25. M.R.A. Blomberg, U.B. Brandemark and P.E.M. Siegbahn, “The Binding in
2
Neutral Transition Metal-Water Complexes”, Chem. Phys. Letters 126 (1986)
317.
26. 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 (1986)
4530.
27. 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.
28. 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.
29. M. Blomberg, U. Brandemark, J. Johansson, P. Siegbahn and J. Wennerberg,
“The vibrational frequencies, the dissociation energy, and the electron affinity
of nickel carbonyl”, J. Chem. Phys. 88 (1988) 4324.
30. M.R.A. Blomberg and U. Wahlgren, “On the effect of core orbital relaxation
in first-order relativistic calculations”, Chem. Phys. Lett. 145 (1988) 393.
31. 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.
32. M.R.A. Blomberg and B. Liu, “A systematic approach to transition moment
calculations”, J. Chem. Phys. 89 (1988) 6870.
33. 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.
34. M.R.A. Blomberg and B. Liu, “Transition probabilities of oxygen molecular
cation”, IBM Research Report No. RJ 6080, IBM Research Division, San
Jose, CA, February 9, 1988.
35. M.R.A. Blomberg, J. Schüle and P.E.M. Siegbahn, “Ligand Effects on the
Metal-Hydrogen and Metal-Methyl Bonding - a Quantum Chemical Study”, J.
Am. Chem. Soc. 111 (1989) 6156.
36. C.M. Marian, M.R.A. Blomberg and P.E.M. Siegbahn, “Multireference CI and
Relativistic Effects in NiH”, J. Chem. Phys. 91 (1989) 3589.
37. M.R.A. Blomberg, P.E.M. Siegbahn, U. Nagashima and J. Wennerberg, “A
3
theoretical study of the activation of alkane C-H and C-C bonds by different
transition metals”, J. Am. Chem. Soc. 113 (1991) 424.
38. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, “Atomic rhodium and
niobium insertion into the C-H bond of methane”, J. Phys. Chem. 95 (1991)
4313.
39. 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.
40. M.R.A. Blomberg and P.E.M. Siegbahn, “Pd2 N2 as a model for the binding
of the nitrogen molecule to small palladium clusters”, Chem. Phys. Lett. 179
(1991) 524.
41. M.R.A. Blomberg and P.E.M. Siegbahn, “A comparison between multiference
CI and effective medium theories for diatomic FeN”, Theor. Chim. Acta 81
(1992) 365.
42. M. Svensson, M.R.A. Blomberg and P.E.M. Siegbahn, “Reaction of second row
transition metal atoms with methane”, J. Am. Chem. Soc. 113 (1991) 7076.
43. 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
coupled-cluster theory”, J. Chem. Phys. 95 (1991) 5898.
44. J.-E. Bäckvall, F. Bökman and M.R.A. Blomberg, “Metallaoxetanes as Possible Intermediates in Metal-Promoted Deoxygenation of Epoxides and Epoxydations of Olefins”, J. Am. Chem. Soc. 114 (1992) 534.
45. M.R.A. Blomberg, P.E.M. Siegbahn, M. Svensson and J. Wennerberg, “Theoretical Models for Organometallic Reactions”, in Energetics of Organometallic
Species, NATO ASI Series, (edited by J.A. Martinho Simoës), Kluwer Academic Publishers, Amsterdam, 1992, pp 387-421.
46. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, “Mechanisms for the
reaction between methane and the neutral transition metal atoms from yttrium
to palladium”, J. Am. Chem. Soc. 114 (1992) 6095.
47. M.R.A. Blomberg, M. Svensson and P.E.M. Siegbahn, “A theoretical study of
the reactivity of Pd-clusters with methane”, J. Phys. Chem. 96 (1992) 5784.
48. M.R.A. Blomberg, P.E.M. Siegbahn and M. Svensson, “Theoretical Study of
the Binding of Ethylene to Second Row Transition Metal Atoms”, J. Phys.
Chem. 96 (1992) 9794.
4
49. P.E.M. Siegbahn and M.R.A. Blomberg, “Theoretical Study of the Activation
of C-C Bonds by Transition Metal Atoms”, J. Am. Chem. Soc. 114 (1992)
10548.
50. 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.
51. 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.
52. 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.
53. P.E.M. Siegbahn, M.R.A. Blomberg and M. Svensson, “Theoretical Study of
the Activation of the O-H Bond in Water by Second Row Transition Metal
Atoms”, J. Phys. Chem. 97 (1993) 2564.
54. P.-O. Norrby, B. Åkermark, F. Hæffner, S. Hansson and M.R.A. Blomberg,
“Molecular Mechanics (MM2) parameters for the (η 3 -allyl)Palladium Moiety”,
J. Am. Chem. Soc. 115 (1993) 4859.
55. 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.
56. 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.
57. 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.
58. P.E.M. Siegbahn and M.R.A. Blomberg, “Oxidative Addition Reactions”, in
Theoretical Aspects of Homogenous 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, 1995).
59. P.E.M. Siegbahn and M.R.A. Blomberg, “Halide Ligand Effects on the Oxidative Addition Reaction of Methane and Hydrogen to Second Row Transition
5
Metal Complexes”, Organometallics 13 (1994) 354.
60. 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.
61. B. Åkermark, M.R.A. Blomberg, J. Glaser, L. Öhrström, S. Wahlberg,
K. Wärnmark and K. Zetterberg, “The Metal-Alkene Bond in Rh(I)(βdiketonato)(alkene)2 Complexes. Correlation of 103 Rh-NMR Shifts with Stability Constants, Alkene Excitation Energies and d − d Absorption Bands. –
An Experimental and Theoretical Study”, J. Am. Chem. Soc. 116 (1994)
3405.
62. 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.
63. J.J. Carroll, J.C. Weisshaar, P.E.M. Siegbahn, C.A.M. Wittborn and M.R.A.
Blomberg, “An Experimental and Theoretical Study of the Gas Phase Reactions Between Methane and the Platinum and Iridium Atoms”, J. Phys. Chem.
99 (1995) 14388.
64. 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.
65. 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.
66. 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.
67. M.R.A. Blomberg, “PCI-X and Applications”, in The Encyclopedia of Computational Chemistry, Eds.: Schleyer, P. v. R.; Allinger, N. L., Clark, T.;
Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (Eds.); John
Wiley and Sons: Chichester 1998, Vol. 1 pp 497-507.
68. P.E.M. Siegbahn, M.R.A. Blomberg and R.H. Crabtree, “Hydrogen Transfer
in the Presence of Amino Acid Radicals”, Teor. Chem. Acc. 97 (1997) 289.
69. M.R.A. Blomberg, P.E.M. Siegbahn, S. Styring, G.T. Babcock, B. Åkermark
6
and P. Korall, “A quantum chemical study of hydrogen abstraction from manganese coordinated water by a tyrosyl radical: a model for water oxidation in
photosystem II”, J. Am. Chem. Soc. 119 (1997) 8285.
70. 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 Symposium Series, ACS, Washington, DC, 1998.
71. M.R.A. Blomberg and P.E.M. Siegbahn, “A Comparative Study of High-Spin
Manganese and Iron Complexes”, Theor. Chem. Acc. 97 (1997) 72.
72. C.A.M. Wittborn, M. Costas, M.R.A. Blomberg and P.E.M. Siegbahn, “The
C-H activation reaction of methane for transition metal atoms from all three
rows”, J. Chem. Phys. 107 (1997) 4318.
73. M. Pavlov, P.E.M. Siegbahn, M.R.A. Blomberg and R. H. Crabtree, “The
Mechanism of H-H Activation by Nickel-Iron Hydrogenase”, J. Am. Chem.
Soc. 120 (1998) 548-555.
74. S.S. Yi, M.R.A. Blomberg, P.E.M. Siegbahn and J. Weisshaar, “Statistical
modeling of gas phase organometallic reactions based on density functional
theory: Ni+ + C3 H8 ”, J. Phys. Chem. A102 (1998) 395-411.
75. 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 sphaeroids and photosystem II”, J. Am. Chem. Soc. 120 (1998)
8812-8824.
76. J. Westerberg and M.R.A. Blomberg, “Methane activation by naked Rh+
atoms, a theoretical study”, J. Phys. Chem. A102 (1998) 7303-7307.
77. 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.
78. M.R.A. Blomberg and P.E.M. Siegbahn, “Transition States in Catalysis and
Biochemistry”, in Transition State Modeling for Catalysis, p.49-60, Ed.: D.G.
Truhlar and K. Morokuma, ACS Symposium Series, Oxford University Press,
1999.
79. 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.
7
80. 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.
81. 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.
82. M.R.A. Blomberg, S Yi, R.J. Noll and J. Weisshaar, “Gas Phase Ni+ (2 D5/2 ) +
n-C4 H1 0 Reaction Dynamics in Real Time: Experiment and Statistical Modeling Based on Density Functional Theory”, J. Phys. Chem. A 103, 1999,
7254-67.
83. 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.
84. 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.
85. P.E.M. Siegbahn and M.R.A. Blomberg, “Transition Metal Systems in Biochemistry Studied by High Accuracy Quantum Chemical Methods”, Chem.
Rev. 100, 2000, 421-437.
86. M.R.A. Blomberg, P.E.M. Siegbahn, G.T. Babcock and M. Wikström, “O-O
bond splitting mechanism in cytochrome c oxidase”, J. Inorganic Biochemistry
80, 2000, 261-269.
87. R. Prabhakar, M.R.A. Blomberg and P.E.M. Siegbahn, “A density functional
study of a concerted mechanism for proton exchange between amino acid side
chains and water”, Theor. Chem. Acc. 104 2000 461-470.
88. 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.
Bio. Inorg. Chem. 6 2001, 460-466.
89. P.E.M. Siegbahn and M.R.A. Blomberg, Mechanisms for Enzymatic Reactions
Involving Formation or Cleavage of O-O Bonds, in Theoretical Biochemistry Processes and Properties of Biological Systems, edited by L.A. Eriksson, Elsevier, Amsterdam, 2001 Ch.3, 95-137.
90. 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
8
mechanism”, J. Am. Chem. Soc. 122 2000, 12848-12858.
91. 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.
92. 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.
93. V. Pelmenschikov, M.R.A. Blomberg, P.E.M. Siegbahn and R.H. Crabtree, A
Mechanism for Methane Formation in Methanogenesis from Quantum Chemical Studies, J. Am. Chem. Soc. 124 2002 4039-4049.
94. M.P. Johansson, M.R.A. Blomberg, D. Sundholm and M. Wikström, Change
in electron and spin density upon electron transfer to haem, Biochimica et
Biophysica Acta 1553 2002 183-187.
95. M.R.A. Blomberg and P.E.M. Siegbahn, A Quantum Chemical Study of Tyrosyl Reduction and O-O Bond Formation in Photosystem II, Molecular Physics
101 (Megumu Yoshimine issue) 2003 323-333.
96. 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.
97. 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. A. 106 2002 8757-8761.
98. Q.-H. Dai, C. Tommos, E.J. Fuentes, M. Blomberg, P.L. Dutton, A.J. Wand,
Structure of a De Novo Designed Protein Model of Radical Enzymes, J. Am.
Chem. Soc. 124 2002 10952-10953.
99. 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.
100. 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.
101. 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
9
130-143.
102. M.L. Blomberg, M.R.A. Blomberg, P.E.M. Siegbahn, W.A. van der Donk and
A.-L. Tsai, A Quantum Chemical Study of the Synthesis of Prostaglandin G2
by the Cyclooxygenase Active Site in Prostaglandin Endoperoxide H Synthase
1, J. Phys. Chem. B. 107 2003 3297-3308.
103. 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.
104. M.R.A. Blomberg, P.E.M. Siegbahn and M. Wikström, A metal-bridging mechanism for O-O bond cleavage in cytochrome c oxidase, Inorg. Chem. 42 2003
5231-43.
105. M. Lundberg, M.R.A. Blomberg and P.E.M. Siegbahn, Developing Active Site
Models of ODCase - from Large Quantum Models to a QM/MM Approach,
Topics in Curr. Chemistry 238, 2004 79-112, edited by J.K. Lee and D.J.
Tantillo, Springer-Verlag Berlin-Heidelberg.
106. 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.
107. 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.
108. 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.
109. 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.
110. 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.
111. 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.
10
112. 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.
113. 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.
114. P.E.M. Siegbahn and M.R.A. Blomberg, Methods and Models for Studying
Mechanisms of Redox Active Enzymes, Philosophical Transactions: Mathematical, Physical and Engeneering Sciences 363 2005, 847-860.
115. 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.
116. P.E.M. Siegbahn and M.R.A. Blomberg, Quantum Chemical Models of O2
Bond Cleavage and Proton Pumping in Cytochrome Oxidase, Biophysical and
Structural Aspects of Bioenergetics 2005 99-122, edited by Mårten Wikström,
Royal Society of Chemistry, Cambridge, UK.
117. A.J. Johansson, M.R.A. Blomberg and P.E.M. Siegbahn, A Density Functional Study of the Interaction Between [CuI (TPAR )]+ (TPA=tris(2pyridylmethyl)amine) and O2 in THF and EtCN, Inorg. Chem. 45 2005
1491-1497.
118. 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.
119. 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.
120. 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.
121. 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.
122. L.M. Blomberg, M.R.A. Blomberg and P.E.M. Siegbahn, Reduction of Nitric Oxide in Bacterial Nitric Oxide Reductase - A Theoretical Model Study,
11
Biochim. Biophys. Acta 1757 2006 240-252.
123. 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.
124. 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.
125. Olsson, M.H.; Siegbahn, P.E.M.; Blomberg, M.R.A.; Warshel, A. Exploring
pathways and barriers for coupled ET/PT in cytochrome c oxidase: A general framework for examining energetics and mechanistic alternatives Biochim.
Biophys. Acta 1767 2007 244-260.
126. 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.
127. 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.
128. 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. C 111 2007 12397-12406.
129. 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, p57-81, 2008 edited by
K. Morokuma and J. Musaev, Wiley-VCH, Germany.
130. T. Borowski, M.R.A. Blomberg and P.E.M. Siegbahn, Reaction mechanism of
carotenoid oxygenases (ACO): A DFT study. Chemistry Eur. J. 14 2008
2264-2276.
131. 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.
132. P.E.M. Siegbahn and M.R.A. Blomberg, On the Proton Pumping Mechanism
in Cytochrome c Oxidase, J. Phys. Chem A 112 2008 12772-12780.
133. A.J. Johansson, M.R.A. Blomberg and P.E.M. Siegbahn, Quantifying the Ef12
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.
134. P.E.M. Siegbahn and M.R.A. Blomberg, Bond- dissociation using hybrid DFT,
Intern. J. Quantum Chem. 110 2010 317-322.
135. M.E. Rudbeck, S. Kumar, M.-A. Mroginski, S.O. Nilsson Lill M.R.A. Blomberg
and A. Barth The Infrared Spectrum of Phosphoenol Pyruvate: Computational
and Experimental Studies, J. Phys. Chem. A 113 2009 2935-2942.
136. 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.
137. 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.
138. M.R.A. Blomberg and P.E.M. Siegbahn, Quantum chemistry as a tool in bioenergetics, Biochim. Biophys. Acta 1797 2010 129-142.
139. 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.
140. 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.
141. 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.
142. P.E.M. Siegbahn and M.R.A. Blomberg, Quantum Chemical Studies of ProtonCoupled Electron Transfer in Metallo-Enzymes, Chem. Rev. 110 2010 70407061.
143. 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 Methyl Cation Transfer Mechanism, J.
Phys. Chem. B 115 2011 4066-4077.
144. H. Noack, V. Georgiev, A.J. Johansson, M.R.A. Blomberg and P.E.M. Sieg13
bahn, Theoretical Insights into Heme Catalyzed Oxidation of Cyclohexane to
Adipic Acid, Inorg. Chem. 50 2011 1194-1202.
145. 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.
146. 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 - A European Journal 18 2012, 6309-6315.
147. M.R.A. Blomberg and P.E.M. Siegbahn, Mechanism for N2O Generation in
Bacterial Nitric Oxide Reductase: A Quantum Chemical Study, Biochemistry
51 2012 5173-5186.
148. T. Borowski, A. Vojcik, 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.
149. Y.F. Liu, J.G. Yu, P.E.M. Siegbahn and M.R.A. Blomberg, Theoretical study of the oxidation of phenolates by the Cu2O2(N,N-di-tertbutylethylenediamine)22+ complex, Chemistry - A European Journal 19 2013
1942-1954.
150. M.R.A. Blomberg and P.E.M. Siegbahn, Why is the reduction of NO in
cytochrome c dependent nitric oxide reductase (cNOR) not electrogenic?,
Biochim. Biophys. Acta. 1827 2013 826-833.
151. M.E. Rudbeck, M.R.A. Blomberg and A. Barth, Hydrolysis of the E2P Phosphoenzyme of the Ca2+-ATPase: A Theoretical Study, J. Phys. Chem. B 117
2013 9224-9232.
152. 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.
153. 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. 1837 2014 1165-1177.
154. M.R.A. Blomberg, T. Borowski, F. Himo, R.-Z. Liao and P.E.M. Siegbahn,
Quantum Chemical Studies of Mechanisms for Metalloenzymes Chem. Rev.
114 2014 3601-3658.
155. P.E.M. Siegbahn and M.R.A. Blomberg, Energy Diagrams for Water Oxida14
tion in Photosystem II Using Different Density Functionals, J. Chem. Theory
Comput. 10 2014 268-272.
156. S.-L. Chen, M.R.A. Blomberg and P.E.M. Siegbahn, An investigation of possible competing mechanisms for Ni-containing methylcoenzyme M reductase,
Phys. Chem. Chem. Phys. 16 2014, 12029-14035.
157. M.R.A. Blomberg and P.E.M. Siegbahn, How cytochrome c oxidase can pump
four protons per oxygen molecule at high electrochemical gradient, Biochim.
Biophys. Acta. 1847 2015 364-376.
158. M.R.A. Blomberg, How quantum chemistry can solve fundamental problems
in bioenergetics, International Journal of Quantum Chemistry 2015 DOI:
10.1002/qua.24868.
159. M.R.A. Blomberg and P.E.M. Siegbahn, Protonation of the binuclear activesite
in cytochrome c oxidase decreases the reduction potential of CuB Biochim.
Biophys. Acta. 1847 2015 1173-1180.
160. M.R.A. Blomberg, Mechanism of Oxygen Reduction in Cytochrome c Oxidase
and the Role of the Active Site Tyrosine, Biochemistry 55 2016 489-500.
161. M.R.A. Blomberg and P.E.M. Siegbahn, Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR), J.
Comput. Chem. 37 2016 1810-1818.
162. M.R.A. Blomberg, Can reduction of NO to N2 O in cytochrome c dependent
nitric oxide reductase (cNOR) proceed through a trans-mechanism? Biochemistry 56 2017 120-131.
15