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Prof. Margareta Blomberg - Publications

1970 - 1979

  • 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.

    1980 - 1989

  • 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. 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 Hexa-Aquonickel(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 Δ 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. Quantum 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 Investigation 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 (H2O)2Pd, 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, 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, Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry, NATO ASI Series C176, (edited by A. Veillard, Reidel, Strasbourg {\bf 1985}).

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

  • 26. P. Lindberg, D. Noreus, M.R.A. Blomberg and P.E.M. Siegbahn, Transition Metal-Hydrogen Complexes in the Mg2NiH4 - and Mg2FeH6 - 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. Lett. 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.

    1990 - 1999

  • 37. M.R.A. Blomberg, P.E.M. Siegbahn, U. Nagashima and J. Wennerberg, A 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, Pd2N2 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) 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.

  • 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. Haeffner, S. Hansson and M.R.A. Blomberg, Molecular Mechanics (MM2) Parameters for the (&eta3-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 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)(β-diketonato)(alkene)2 Complexes. Correlation of 103Rh-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. Lett. 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 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+ + C3H8, 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.

  • 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+(2D5/2) + n-C4H10 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.

    2000 - Present

  • 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. DOI

  • 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. DOI

  • 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. Inorg. Bioch. 80 (2000) 261-269. DOI

  • 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. DOI

  • 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. Biol. Inorg. Chem. 6 (2001) 460-466. DOI

  • 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 Mechanism, J. Am. Chem. Soc. 122 (2000) 12848-12858. DOI

  • 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. DOI

  • 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. DOI

  • 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. DOI

  • 94. M.P. Johansson, M.R.A. Blomberg, D. Sundholm and M. Wikström, Change in Electron and Spin Density Upon Electron Transfer to Haem, Biochim. Biophys. Acta 1553 (2002) 183-187. DOI

  • 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, Mol. Phys. (Megumu Yoshimine issue) 101 (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. DOI

  • 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. DOI

  • 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. DOI

  • 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 Biomematic Non-Heme Iron-Complex Demonstrating an Fe(V) Intermediate, J. Am. Chem. Soc. 124 (2002) 11056-11063. DOI

  • 100. A. Bassan, M.R.A. Blomberg and P.E.M. Siegbahn, Mechanism for Dioxygen Bond-Cleavage in Tetrahydropterin-Dependent Amino Acid Hydroxylases, Chem. Eur. J. 9 (2003) 106-115. DOI

  • 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) 130-143. DOI

  • 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. DOI

  • 103. A. Bassan, M.R.A. Blomberg and P.E.M. Siegbahn, Mechanism of Aromatic Hydroxylation by an Activated FeIV=O Core in Tetrahydrobiopterin-Dependent Hydroxylases, Chem. Eur. J. 9 (2003) 4055-4067. DOI

  • 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. DOI

  • 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, Top. Curr. Chem. 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, Biochim. Biophys. Acta 1655 (G.T. Babcock volume) (2004) 45-50. DOI

  • 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. DOI

  • 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. DOI

  • 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. DOI

  • 110. A. Bassan, M.R.A. Blomberg and P.E.M. Siegbahn, Theoretical Study of the Cis-Dihydroxylation Mechanism in Naphtalene 1,2 Dioxygenase, J. Biol. Inorg. Chem. 9 (2004) 439-452. DOI

  • 111. A. Bassan, M.R.A. Blomberg, T. Borowski and P.E.M. Siegbahn, Oxygen Activation by Rieske Non-Heme Iron Oxygenases, J. Phys. Chem. B 108 (2004) 13031-13041. DOI

  • 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. DOI

  • 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. Int.Ed., 44 (2005) 2939-2941. DOI

  • 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. DOI

  • 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(2-pyridylmethyl)amine) and O2 in THF and EtCN Inorg. Chem., 45 (2005)) 1491-1497. DOI

  • 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. DOI

  • 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. DOI

  • 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, in press.

  • 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., in press.

  • 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, Biochem. Biophys. Acta, in press.

  • 123. L.M. Blomberg, M.R.A. Blomberg and P.E.M. Siegbahn, Thoretical Study of the Reduction of Nitric Oxide in an A-type Flavoprotein, J. Biol. Inorg. Chem., submitted.

  • 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. Phys. Chem. B, submitted.
    • Last Update: 2005-11-25