Per Siegbahn - Publications

Affiliations: 
Stockholm University, Stockholm, Stockholms län, Sweden 

224 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Liao RZ, Siegbahn PEM. Energetics for the Mechanism of Nickel-Containing Carbon Monoxide Dehydrogenase. Inorganic Chemistry. PMID 31141352 DOI: 10.1021/acs.inorgchem.9b00644  1
2019 Li YY, Gimbert C, Llobet A, Siegbahn PEM, Liao RZ. Quantum Chemical Study of the Mechanism of Water Oxidation Catalyzed by a Heterotrinuclear Ru2Mn Complex. Chemsuschem. PMID 30604589 DOI: 10.1002/cssc.201802395  1
2018 Siegbahn PEM, Blomberg MRA. A Systematic DFT Approach for Studying Mechanisms of Redox Active Enzymes. Frontiers in Chemistry. 6: 644. PMID 30627530 DOI: 10.3389/fchem.2018.00644  0.6
2018 Kärkäs MD, Li YY, Siegbahn PEM, Liao RZ, Åkermark B. Metal-Ligand Cooperation in Single-Site Ruthenium Water Oxidation Catalysts: A Combined Experimental and Quantum Chemical Approach. Inorganic Chemistry. PMID 30133266 DOI: 10.1021/acs.inorgchem.8b01527  1
2017 Liao RZ, Siegbahn P. Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis. Chemsuschem. PMID 28875583 DOI: 10.1002/cssc.201701374  1
2017 Wei WJ, Siegbahn PE, Liao RZ. Theoretical Study of the Mechanism of the Nonheme Iron Enzyme EgtB. Inorganic Chemistry. PMID 28277674 DOI: 10.1021/acs.inorgchem.6b03177  1
2016 Abdel-Magied AF, Shatskiy A, Liao RZ, Laine TM, Arafa WA, Siegbahn PE, Kärkäs MD, Åkermark B, Johnston EV. Chemical and Photochemical Water Oxidation Mediated by an Efficient Single-Site Ruthenium Catalyst. Chemsuschem. PMID 27966290 DOI: 10.1002/cssc.201601171  1
2016 Li Y, Ye K, Siegbahn PE, Liao RZ. Mechanism of Water Oxidation Catalysed by a Mononuclear Manganese Complex [Py2N(tBu)2Mn(H2O)2]2. Chemsuschem. PMID 27925413 DOI: 10.1002/cssc.201601538  1
2016 Liao RZ, Chen SL, Siegbahn PE. Unraveling the Mechanism and Regioselectivity of the B12-Dependent Reductive Dehalogenase PceA. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27459105 DOI: 10.1002/chem.201601575  1
2016 Das B, Lee BL, Karlsson EA, Åkermark T, Shatskiy A, Demeshko S, Liao RZ, Laine TM, Haukka M, Zeglio E, Abdel-Magied AF, Siegbahn PE, Meyer F, Kärkäs MD, Johnston EV, et al. Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes: importance of a proper ligand framework. Dalton Transactions (Cambridge, England : 2003). PMID 27265239 DOI: 10.1039/c6dt01554a  1
2016 Kärkäs MD, Liao RZ, Laine TM, Åkermark T, Ghanem S, Siegbahn PEM, Åkermark B. Molecular ruthenium water oxidation catalysts carrying non-innocent ligands: Mechanistic insight through structure-activity relationships and quantum chemical calculations Catalysis Science and Technology. 6: 1306-1319. DOI: 10.1039/c5cy01704a  1
2015 Liao RZ, Siegbahn PEM. Mechanism and selectivity of the dinuclear iron benzoyl-coenzyme A epoxidase BoxB. Chemical Science. 6: 2754-2764. PMID 28706665 DOI: 10.1039/c5sc00313j  1
2015 Liao RZ, Siegbahn PE. Phosphate Hydrolysis by the Fe2-Ca3-Dependent Alkaline Phosphatase PhoX: Mechanistic Insights from DFT calculations. Inorganic Chemistry. PMID 26651528 DOI: 10.1021/acs.inorgchem.5b02268  1
2015 Li X, Siegbahn PE. Water Oxidation for Simplified Models of the Oxygen-Evolving Complex in Photosystem II. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26559803 DOI: 10.1002/chem.201501593  1
2015 Rabten W, Kärkäs MD, Åkermark T, Chen H, Liao RZ, Tinnis F, Sun J, Siegbahn PE, Andersson PG, Åkermark B. Catalytic water oxidation by a molecular ruthenium complex: unexpected generation of a single-site water oxidation catalyst. Inorganic Chemistry. 54: 4611-20. PMID 25945608 DOI: 10.1021/ic502755c  1
2015 Liao RZ, Wang M, Sun L, Siegbahn PE. The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study. Dalton Transactions (Cambridge, England : 2003). 44: 9736-9. PMID 25928325 DOI: 10.1039/c5dt01008j  1
2015 Laine TM, Kärkäs MD, Liao RZ, Siegbahn PE, Åkermark B. A Dinuclear Ruthenium-Based Water Oxidation Catalyst: Use of Non-Innocent Ligand Frameworks for Promoting Multi-Electron Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 25925847 DOI: 10.1002/chem.201406613  1
2015 Li X, Siegbahn PE. Alternative mechanisms for O2 release and O-O bond formation in the oxygen evolving complex of photosystem II. Physical Chemistry Chemical Physics : Pccp. 17: 12168-74. PMID 25879997 DOI: 10.1039/c5cp00138b  1
2015 Su XJ, Gao M, Jiao L, Liao RZ, Siegbahn PE, Cheng JP, Zhang MT. Electrocatalytic water oxidation by a dinuclear copper complex in a neutral aqueous solution. Angewandte Chemie (International Ed. in English). 54: 4909-14. PMID 25678035 DOI: 10.1002/anie.201411625  1
2015 Laine TM, Kärkäs MD, Liao RZ, Åkermark T, Lee BL, Karlsson EA, Siegbahn PE, Åkermark B. Efficient photochemical water oxidation by a dinuclear molecular ruthenium complex. Chemical Communications (Cambridge, England). 51: 1862-5. PMID 25525645 DOI: 10.1039/c4cc08606f  1
2015 Liao RZ, Kärkäs MD, Lee BL, Åkermark B, Siegbahn PE. Photosystem II like water oxidation mechanism in a bioinspired tetranuclear manganese complex. Inorganic Chemistry. 54: 342-51. PMID 25486382 DOI: 10.1021/ic5024983  1
2015 Liao RZ, Siegbahn PEM. Mechanism and selectivity of the dinuclear iron benzoyl-coenzyme A epoxidase BoxB Chemical Science. 6: 2754-2764. DOI: 10.1039/c5sc00313j  1
2015 Liao RZ, Chen SL, Siegbahn PEM. Which Oxidation State Initiates Dehalogenation in the B12-Dependent Enzyme NpRdhA: CoII, CoI, or Co0? Acs Catalysis. 5: 7350-7358. DOI: 10.1021/acscatal.5b01502  1
2015 Blomberg MRA, Siegbahn PEM. Protonation of the binuclear active site in cytochrome c oxidase decreases the reduction potential of CuB Biochimica Et Biophysica Acta - Bioenergetics. 1847: 1173-1180. DOI: 10.1016/j.bbabio.2015.06.008  1
2015 Blomberg MRA, Siegbahn PEM. How cytochrome c oxidase can pump four protons per oxygen molecule at high electrochemical gradient Biochimica Et Biophysica Acta - Bioenergetics. 1847: 364-376. DOI: 10.1016/j.bbabio.2014.12.005  1
2014 Liao RZ, Siegbahn PE. Mechanism for OO bond formation in a biomimetic tetranuclear manganese cluster - A density functional theory study. Journal of Photochemistry and Photobiology. B, Biology. PMID 25534173 DOI: 10.1016/j.jphotobiol.2014.12.005  1
2014 Wójcik A, Broclawik E, Siegbahn PE, Lundberg M, Moran G, Borowski T. Role of substrate positioning in the catalytic reaction of 4-hydroxyphenylpyruvate dioxygenase-A QM/MM Study. Journal of the American Chemical Society. 136: 14472-85. PMID 25157877 DOI: 10.1021/ja506378u  1
2014 Shafaat HS, Griese JJ, Pantazis DA, Roos K, Andersson CS, Popovi?-Bijeli? A, Gräslund A, Siegbahn PE, Neese F, Lubitz W, Högbom M, Cox N. Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins. Journal of the American Chemical Society. 136: 13399-409. PMID 25153930 DOI: 10.1021/ja507435t  1
2014 Chen SL, Blomberg MRA, Siegbahn PEM. An investigation of possible competing mechanisms for Ni-containing methyl-coenzyme M reductase Physical Chemistry Chemical Physics. 16: 14029-14035. PMID 24901069 DOI: 10.1039/c4cp01483a  1
2014 Siegbahn PEM. Water oxidation energy diagrams for photosystem II for different protonation states, and the effect of removing calcium Physical Chemistry Chemical Physics. 16: 11893-11900. PMID 24618784 DOI: 10.1039/c3cp55329a  1
2014 Arafa WA, Kärkäs MD, Lee BL, Åkermark T, Liao RZ, Berends HM, Messinger J, Siegbahn PE, Åkermark B. Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity. Physical Chemistry Chemical Physics : Pccp. 16: 11950-64. PMID 24554036 DOI: 10.1039/c3cp54800g  1
2014 Blomberg MRA, Siegbahn PEM. Proton pumping in cytochrome c oxidase: Energetic requirements and the role of two proton channels Biochimica Et Biophysica Acta - Bioenergetics. 1837: 1165-1177. PMID 24418352 DOI: 10.1016/j.bbabio.2014.01.002  1
2014 Blomberg MR, Borowski T, Himo F, Liao RZ, Siegbahn PE. Quantum chemical studies of mechanisms for metalloenzymes. Chemical Reviews. 114: 3601-58. PMID 24410477 DOI: 10.1021/cr400388t  1
2014 Siegbahn PEM, Blomberg MRA. Mutations in the D-channel of cytochrome c oxidase causes leakage of the proton pump Febs Letters. 588: 545-548. PMID 24389245 DOI: 10.1016/j.febslet.2013.12.020  1
2014 Siegbahn PEM, Blomberg MRA. Energy diagrams for water oxidation in photosystem II using different density functionals Journal of Chemical Theory and Computation. 10: 268-272. DOI: 10.1021/ct401039h  1
2014 Siegbahn PEM, Blomberg MRA. Energy diagrams for water oxidation in photosystem II using different density functionals Journal of Chemical Theory and Computation. 10: 268-272. DOI: 10.1021/ct401039h  1
2014 Liao RZ, Siegbahn PEM. Which oxidation state leads to O-O bond formation in CpIr(bpy)Cl-catalyzed water oxidation, Ir(V), Ir(VI), or Ir(VII)? Acs Catalysis. 4: 3937-3949. DOI: 10.1021/cs501160x  1
2014 Liao RZ, Li XC, Siegbahn PEM. Reaction mechanism of water oxidation catalyzed by iron tetraamido macrocyclic ligand complexes - A DFT study European Journal of Inorganic Chemistry. 728-741. DOI: 10.1002/ejic.201300710  1
2014 Karlsson EA, Lee BL, Liao RZ, Åkermark T, Kärkäs MD, Becerril VS, Siegbahn PEM, Zou X, Abrahamsson M, Åkermark B. Synthesis and electron-transfer processes in a new family of ligands for coupled Ru-Mn2 complexes Chempluschem. 79: 936-950. DOI: 10.1002/cplu.201402006  1
2013 Griese JJ, Roos K, Cox N, Shafaat HS, Branca RM, Lehtiö J, Gräslund A, Lubitz W, Siegbahn PE, Högbom M. Direct observation of structurally encoded metal discrimination and ether bond formation in a heterodinuclear metalloprotein. Proceedings of the National Academy of Sciences of the United States of America. 110: 17189-94. PMID 24101498 DOI: 10.1073/pnas.1304368110  1
2013 Griese JJ, Roos K, Cox N, Shafaat HS, Branca RM, Lehtiö J, Gräslund A, Lubitz W, Siegbahn PE, Högbom M. Direct observation of structurally encoded metal discrimination and ether bond formation in a heterodinuclear metalloprotein. Proceedings of the National Academy of Sciences of the United States of America. 110: 17189-94. PMID 24101498 DOI: 10.1073/pnas.1304368110  1
2013 Li X, Siegbahn PEM. Water oxidation mechanism for synthetic Co-oxides with small nuclearity Journal of the American Chemical Society. 135: 13804-13813. PMID 23968287 DOI: 10.1021/ja4053448  1
2013 Siegbahn PEM. Substrate water exchange for the oxygen evolving complex in PSII in the S1, S2, and S3 states Journal of the American Chemical Society. 135: 9442-9449. PMID 23742698 DOI: 10.1021/ja401517e  1
2013 Blomberg MRA, Siegbahn PEM. Why is the reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR) not electrogenic? Biochimica Et Biophysica Acta - Bioenergetics. 1827: 826-833. PMID 23618787 DOI: 10.1016/j.bbabio.2013.04.005  1
2013 Roos K, Siegbahn PEM. Activation of dimanganese class Ib ribonucleotide reductase by hydrogen peroxide: Mechanistic insights from density functional theory Inorganic Chemistry. 52: 4173-4184. PMID 23537220 DOI: 10.1021/ic3008427  1
2013 Liu YF, Yu JG, Siegbahn PEM, Blomberg MRA. Theoretical study of the oxidation of phenolates by the [Cu 2O2(N,N'-di-tert-butylethylenediamine)2] 2+ complex Chemistry - a European Journal. 19: 1942-1954. PMID 23292840 DOI: 10.1002/chem.201203052  1
2013 Siegbahn PEM. Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O-O bond formation and O2 release Biochimica Et Biophysica Acta - Bioenergetics. 1827: 1003-1019. PMID 23103385 DOI: 10.1016/j.bbabio.2012.10.006  1
2012 Wójcik A, Broclawik E, Siegbahn PEM, Borowski T. Mechanism of benzylic hydroxylation by 4-hydroxymandelate synthase. A computational study Biochemistry. 51: 9570-9580. PMID 23126679 DOI: 10.1021/bi3010957  1
2012 Brena B, Siegbahn PEM, Ågren H. Modeling near-edge fine structure x-ray spectra of the manganese catalytic site for water oxidation in photosystem II Journal of the American Chemical Society. 134: 17157-17167. PMID 23009067 DOI: 10.1021/ja306794p  1
2012 Blomberg MRA, Siegbahn PEM. Mechanism for N2O generation in bacterial nitric oxide reductase: A quantum chemical study Biochemistry. 51: 5173-5186. PMID 22680334 DOI: 10.1021/bi300496e  1
2012 Blomberg MRA, Siegbahn PEM. Mechanism for N2O generation in bacterial nitric oxide reductase: A quantum chemical study Biochemistry. 51: 5173-5186. PMID 22680334 DOI: 10.1021/bi300496e  1
2012 Borowski T, Wójcik A, Mi?aczewska A, Georgiev V, Blomberg MRA, Siegbahn PEM. The alkenyl migration mechanism catalyzed by extradiol dioxygenases: A hybrid DFT study Journal of Biological Inorganic Chemistry. 17: 881-890. PMID 22622485 DOI: 10.1007/s00775-012-0904-1  1
2012 Chen SL, Blomberg MRA, Siegbahn PEM. How is methane formed and oxidized reversibly when catalyzed by Ni-containing methyl-coenzyme M reductase? Chemistry - a European Journal. 18: 6309-6315. PMID 22488738 DOI: 10.1002/chem.201200274  1
2012 Ertem MZ, Cramer CJ, Himo F, Siegbahn PE. N-O bond cleavage mechanism(s) in nitrous oxide reductase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 687-98. PMID 22434248 DOI: 10.1007/s00775-012-0888-x  1
2012 Ertem MZ, Cramer CJ, Himo F, Siegbahn PE. N-O bond cleavage mechanism(s) in nitrous oxide reductase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 687-98. PMID 22434248 DOI: 10.1007/s00775-012-0888-x  1
2012 Siegbahn PEM. Mechanisms for proton release during water oxidation in the S 2 to S 3 and S 3 to S 4 transitions in photosystem II Physical Chemistry Chemical Physics. 14: 4849-4856. PMID 22278436 DOI: 10.1039/c2cp00034b  1
2012 Roos K, Siegbahn PEM. A comparison of two-electron chemistry performed by the manganese and iron heterodimer and homodimers Journal of Biological Inorganic Chemistry. 17: 363-373. PMID 22083102 DOI: 10.1007/s00775-011-0858-8  1
2012 Blomberg MRA, Siegbahn PEM. The mechanism for proton pumping in cytochrome c oxidase from an electrostatic and quantum chemical perspective Biochimica Et Biophysica Acta - Bioenergetics. 1817: 495-505. PMID 21978537 DOI: 10.1016/j.bbabio.2011.09.014  1
2012 Siegbahn PEM. Theoretical studies of O-O and H-H bond formation in enzymes Rsc Energy and Environment Series. 2012: 387-407.  1
2011 Li X, Chen G, Schinzel S, Siegbahn PEM. A comparison between artificial and natural water oxidation Dalton Transactions. 40: 11296-11307. PMID 21960259 DOI: 10.1039/c1dt11323b  1
2011 Siegbahn PEM. The effect of backbone constraints: The case of water oxidation by the oxygen-evolving complex in PSII Chemphyschem. 12: 3274-3280. PMID 21922627 DOI: 10.1002/cphc.201100475  1
2011 Chen SL, Blomberg MR, Siegbahn PE. How is a co-methyl intermediate formed in the reaction of cobalamin-dependent methionine synthase? Theoretical evidence for a two-step methyl cation transfer mechanism. The Journal of Physical Chemistry. B. 115: 4066-77. PMID 21417249 DOI: 10.1021/jp105729e  0.48
2011 Siegbahn PEM, Borowski T. Comparison of QM-only and QM/MM models for the mechanism of tyrosinase Faraday Discussions. 148: 109-117. PMID 21322480 DOI: 10.1039/c004378h  1
2011 Siegbahn PEM. Recent theoretical studies of water oxidation in photosystem II Journal of Photochemistry and Photobiology B: Biology. 104: 94-99. PMID 21316984 DOI: 10.1016/j.jphotobiol.2011.01.014  1
2011 Noack H, Georgiev V, Blomberg MRA, Siegbahn PEM, Johansson AJ. Theoretical insights into heme-catalyzed oxidation of cyclohexane to adipic acid Inorganic Chemistry. 50: 1194-1202. PMID 21268602 DOI: 10.1021/ic101405u  1
2011 Roos K, Siegbahn PEM. Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis Journal of Biological Inorganic Chemistry. 16: 553-565. PMID 21258828 DOI: 10.1007/s00775-011-0755-1  1
2011 Chen SL, Blomberg MRA, Siegbahn PEM. How is a Co-methyl intermediate formed in the reaction of cobalamin-dependent methionine synthase? Theoretical evidence for a two-step methyl cation transfer mechanism Journal of Physical Chemistry B. 115: 4066-4077. DOI: 10.1021/jp105729e  1
2011 Chen SL, Blomberg MRA, Siegbahn PEM. How is a Co-methyl intermediate formed in the reaction of cobalamin-dependent methionine synthase? Theoretical evidence for a two-step methyl cation transfer mechanism Journal of Physical Chemistry B. 115: 4066-4077. DOI: 10.1021/jp105729e  0.6
2011 Siegbahn PEM, Himo F. The quantum chemical cluster approach for modeling enzyme reactions Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 323-336. DOI: 10.1002/wcms.13  1
2011 Siegbahn PEM, Himo F. The quantum chemical cluster approach for modeling enzyme reactions Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 323-336. DOI: 10.1002/wcms.13  1
2011 Siegbahn P, lindh R. Björn O. Roos: 1937-2010 mentor, colleague, innovator International Journal of Quantum Chemistry. DOI: 10.1002/qua.23104  0.08
2010 Siegbahn PE, Blomberg MR, Chen SL. Significant van der Waals Effects in Transition Metal Complexes. Journal of Chemical Theory and Computation. 6: 2040-4. PMID 26615933 DOI: 10.1021/ct100213e  0.48
2010 Borowski T, Noack H, Rado? M, Zych K, Siegbahn PEM. Mechanism of selective halogenation by SyrB2: A computational study Journal of the American Chemical Society. 132: 12887-12898. PMID 20738087 DOI: 10.1021/ja101877a  1
2010 Siegbahn PEM, Blomberg MRA. Quantum chemical studies of proton-coupled electron transfer in metalloenzymes Chemical Reviews. 110: 7040-7061. PMID 20677732 DOI: 10.1021/cr100070p  1
2010 Schinzel S, Schraut J, Arbuznikov AV, Siegbahn PEM, Kaupp M. Density functional calculations of55Mn, 14N and 13C electron paramagnetic resonance parameters support an energetically feasible model system for the S2 state of the oxygen-evolving complex of photosystem II Chemistry - a European Journal. 16: 10424-10438. PMID 20645339 DOI: 10.1002/chem.201000584  1
2010 Georgiev V, Noack H, Borowski T, Blomberg MR, Siegbahn PE. DFT study on the catalytic reactivity of a functional model complex for intradiol-cleaving dioxygenases. The Journal of Physical Chemistry. B. 114: 5878-85. PMID 20387788 DOI: 10.1021/jp911217j  0.6
2010 Borowski T, Georgiev V, Siegbahn PEM. On the observation of a gem diol intermediate after O-O bond cleavage by extradiol dioxygenases. A hybrid DFT study Journal of Molecular Modeling. 16: 1673-1677. PMID 20165894 DOI: 10.1007/s00894-010-0652-5  1
2010 Blomberg MRA, Siegbahn PEM. Quantum chemistry as a tool in bioenergetics Biochimica Et Biophysica Acta - Bioenergetics. 1797: 129-142. PMID 19853575 DOI: 10.1016/j.bbabio.2009.10.004  1
2010 Blomberg MRA, Siegbahn PEM. Quantum chemistry as a tool in bioenergetics Biochimica Et Biophysica Acta - Bioenergetics. 1797: 129-142. PMID 19853575 DOI: 10.1016/j.bbabio.2009.10.004  1
2010 Blomberg MRA, Siegbahn PEM. A quantum chemical study of the mechanism for proton-coupled electron transfer leading to proton pumping in cytochrome c oxidase Molecular Physics. 108: 2733-2743. DOI: 10.1080/00268976.2010.523017  1
2010 Blomberg MRA, Siegbahn PEM. A quantum chemical study of the mechanism for proton-coupled electron transfer leading to proton pumping in cytochrome c oxidase Molecular Physics. 108: 2733-2743. DOI: 10.1080/00268976.2010.523017  0.6
2010 Georgiev V, Noack H, Borowski T, Blomberg MRA, Siegbahn PEM. DFT study on the catalytic reactivity of a functional model complex for intradiol-cleaving dioxygenases Journal of Physical Chemistry B. 114: 5878-5885. DOI: 10.1021/jp911217j  1
2010 Siegbahn PEM, Blomberg MRA, Chen SL. Significant van der Waals effects in transition metal complexes Journal of Chemical Theory and Computation. 6: 2040-2044. DOI: 10.1021/ct100213e  1
2010 Siegbahn PEM, Blomberg MRA. Bond-dissociation using hybrid DFT International Journal of Quantum Chemistry. 110: 317-322. DOI: 10.1002/qua.22204  1
2010 Siegbahn PEM, Blomberg MRA. Bond-dissociation using hybrid DFT International Journal of Quantum Chemistry. 110: 317-322. DOI: 10.1002/qua.22204  0.6
2009 Siegbahn PEM. An energetic comparison of different models for the oxygen evolving complex of photosystem II Journal of the American Chemical Society. 131: 18238-18239. PMID 19961231 DOI: 10.1021/ja908712a  1
2009 Siegbahn PEM. Water oxidation in photosystem II: Oxygen release, proton release and the effect of chloride Dalton Transactions. 10063-10068. PMID 19904434 DOI: 10.1039/b909470a  1
2009 Siegbahn PEM. Structures and energetics for O2 formation in photosystem II Accounts of Chemical Research. 42: 1871-1880. PMID 19856959 DOI: 10.1021/ar900117k  1
2009 Johansson AJ, Noack H, Siegbahn PE, Xue G, Que L. Observed enhancement of the reactivity of a biomimetic diiron complex by the addition of water - mechanistic insights from theoretical modeling. Dalton Transactions (Cambridge, England : 2003). 6741-50. PMID 19690685 DOI: 10.1039/b907263b  1
2009 Johansson AJ, Noack H, Siegbahn PE, Xue G, Que L. Observed enhancement of the reactivity of a biomimetic diiron complex by the addition of water - mechanistic insights from theoretical modeling. Dalton Transactions (Cambridge, England : 2003). 6741-50. PMID 19690685 DOI: 10.1039/b907263b  1
2009 Siegbahn PEM, Blomberg MRA. A combined picture from theory and experiments on water oxidation, oxygen reduction and proton pumping Dalton Transactions. 5832-5840. PMID 19623382 DOI: 10.1039/b903007g  1
2009 Chen SL, Pelmenschikov V, Blomberg MRA, Siegbahn PEM. Is there a ni-methyl intermediate in the mechanism of methyl-coenzyme M reductase? Journal of the American Chemical Society. 131: 9912-9913. PMID 19569621 DOI: 10.1021/ja904301f  1
2009 Siegbahn PEM, Himo F. Recent developments of the quantum chemical cluster approach for modeling enzyme reactions Journal of Biological Inorganic Chemistry. 14: 643-651. PMID 19437047 DOI: 10.1007/s00775-009-0511-y  1
2009 Roos K, Siegbahn PEM. Density functional theory study of the manganese-containing ribonucleotide reductase from Chlamydia trachomatis: Why manganese is needed in the active complex Biochemistry. 48: 1878-1887. PMID 19220003 DOI: 10.1021/bi801695d  1
2009 Lill SON, Siegbahn PEM. An autocatalytic mechanism for NiFe-hydrogenase: Reduction to Ni(I) followed by oxidative addition Biochemistry. 48: 1056-1066. PMID 19138102 DOI: 10.1021/bi801218n  1
2009 Güell M, Luis JM, Siegbahn PEM, Solà M. Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo-copper(II) complex Journal of Biological Inorganic Chemistry. 14: 273-285. PMID 19015901 DOI: 10.1007/s00775-008-0447-7  1
2009 Güell M, Luis JM, Solà M, Siegbahn PEM. Theoretical study of the hydroxylation of phenolates by the Cu 2O2(N,N′-dimethylethylenediamine)2 2+ complex Journal of Biological Inorganic Chemistry. 14: 229-242. PMID 18972140 DOI: 10.1007/s00775-008-0443-y  1
2008 Siegbahn PEM, Blomberg MRA. Proton pumping mechanism in cytochrome c oxidase Journal of Physical Chemistry A. 112: 12772-12780. PMID 18774786 DOI: 10.1021/jp801635c  1
2008 Siegbahn PEM. A structure-consistent mechanism for dioxygen formation in photosystem II Chemistry - a European Journal. 14: 8290-8302. PMID 18680116 DOI: 10.1002/chem.200800445  1
2008 Georgiev V, Borowski T, Blomberg MRA, Siegbahn PEM. A comparison of the reaction mechanisms of iron- and manganese-containing 2,3-HPCD: An important spin transition for manganese Journal of Biological Inorganic Chemistry. 13: 929-940. PMID 18458966 DOI: 10.1007/s00775-008-0380-9  1
2008 Siegbahn PEM. Theoretical studies of O-O bond formation in photosystem II Inorganic Chemistry. 47: 1779-1786. PMID 18330969 DOI: 10.1021/ic7012057  1
2008 Borowski T, Blomberg MRA, Siegbahn PEM. Reaction mechanism of apocarotenoid oxygenase (ACO): a DFT study. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 2264-2276. PMID 18181127 DOI: 10.1002/chem.200701344  1
2008 Lundberg M, Siegbahn PEM, Morokuma K. The mechanism for isopenicillin N synthase from density-functional modeling highlights the similarities with other enzymes in the 2-his-1-carboxylate family Biochemistry. 47: 1031-1042. PMID 18163649 DOI: 10.1021/bi701577q  1
2008 Sproviero EM, Shinopoulos K, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 363: 1149-56; discussion . PMID 17971333 DOI: 10.1098/rstb.2007.2210  1
2008 Barber J, Siegbahn PEM, Nocera D, Dau H, Armstrong F, Rich P. Discussion Philosophical Transactions of the Royal Society B: Biological Sciences. 363: 1228. DOI: 10.1098/rstb.2007.2218  1
2008 Pecoraro VL, Barber J, Dau H, Brudvig G, Siegbahn P, Messinger J. Discussion Philosophical Transactions of the Royal Society B: Biological Sciences. 363: 1137-1138. DOI: 10.1098/rstb.2007.2208  1
2008 Pecoraro VL, Barber J, Dau H, Brudvig G, Siegbahn P, Messinger J. Discussion Philosophical Transactions of the Royal Society B: Biological Sciences. 363: 1137-1138. DOI: 10.1098/rstb.2007.2208  1
2008 Johansson AJ, Blomberg MRA, Siegbahn PEM. Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules Journal of Chemical Physics. 129. DOI: 10.1063/1.2991180  1
2008 Johansson AJ, Blomberg MRA, Siegbahn PEM. Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules Journal of Chemical Physics. 129. DOI: 10.1063/1.2991180  0.6
2008 Siegbahn PEM, Blomberg MRA. Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave Computational Modeling For Homogeneous and Enzymatic Catalysis: a Knowledge-Base For Designing Efficient Catalysts. 57-81. DOI: 10.1002/9783527621965.ch3  1
2008 Siegbahn PEM, Blomberg MRA. Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave Computational Modeling For Homogeneous and Enzymatic Catalysis: a Knowledge-Base For Designing Efficient Catalysts. 57-81. DOI: 10.1002/9783527621965.ch3  0.6
2007 Siegbahn PE, Tye JW, Hall MB. Computational studies of [NiFe] and [FeFe] hydrogenases. Chemical Reviews. 107: 4414-35. PMID 17927160 DOI: 10.1021/cr050185y  1
2007 Siegbahn PE, Tye JW, Hall MB. Computational studies of [NiFe] and [FeFe] hydrogenases. Chemical Reviews. 107: 4414-35. PMID 17927160 DOI: 10.1021/cr050185y  1
2007 Güell M, Siegbahn PEM. Theoretical study of the catalytic mechanism of catechol oxidase Journal of Biological Inorganic Chemistry. 12: 1251-1264. PMID 17891425 DOI: 10.1007/s00775-007-0293-z  1
2007 Noack H, Siegbahn PEM. Theoretical investigation on the oxidative chlorination performed by a biomimetic non-heme iron catalyst Journal of Biological Inorganic Chemistry. 12: 1151-1162. PMID 17701061 DOI: 10.1007/s00775-007-0284-0  1
2007 Blomberg MRA, Johansson AJ, Siegbahn PEM. O-O bond cleavage in dinuclear peroxo complexes of iron porphyrins: A quantum chemical study Inorganic Chemistry. 46: 7992-7997. PMID 17696338 DOI: 10.1021/ic7007182  1
2007 Siegbahn PEM, Blomberg MRA. Energy diagrams and mechanism for proton pumping in cytochrome c oxidase Biochimica Et Biophysica Acta - Bioenergetics. 1767: 1143-1156. PMID 17692282 DOI: 10.1016/j.bbabio.2007.06.009  1
2007 Olsson MH, Siegbahn PE, Blomberg MR, Warshel A. Exploring pathways and barriers for coupled ET/PT in cytochrome c oxidase: a general framework for examining energetics and mechanistic alternatives. Biochimica Et Biophysica Acta. 1767: 244-60. PMID 17350588 DOI: 10.1016/j.bbabio.2007.01.015  1
2007 Olsson MH, Siegbahn PE, Blomberg MR, Warshel A. Exploring pathways and barriers for coupled ET/PT in cytochrome c oxidase: a general framework for examining energetics and mechanistic alternatives. Biochimica Et Biophysica Acta. 1767: 244-60. PMID 17350588 DOI: 10.1016/j.bbabio.2007.01.015  1
2007 Borowski T, de Marothy S, Broclawik E, Schofield CJ, Siegbahn PE. Mechanism for cyclization reaction by clavaminic acid synthase. Insights from modeling studies. Biochemistry. 46: 3682-91. PMID 17323933 DOI: 10.1021/bi602458m  1
2007 Borowski T, de Marothy S, Broclawik E, Schofield CJ, Siegbahn PE. Mechanism for cyclization reaction by clavaminic acid synthase. Insights from modeling studies. Biochemistry. 46: 3682-91. PMID 17323933 DOI: 10.1021/bi602458m  1
2007 De Marothy SA, Blomberg MRA, Siegbahn PEM. Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase - A contribution from quantum chemical studies Journal of Computational Chemistry. 28: 528-539. PMID 17186474 DOI: 10.1002/jcc.20567  1
2007 Blomberg LM, Blomberg MRA, Siegbahn PEM. Theoretical study of the reduction of nitric oxide in an A-type flavoprotein Journal of Biological Inorganic Chemistry. 12: 79-89. PMID 16957917 DOI: 10.1007/s00775-006-0166-x  1
2007 Rossmeisl J, Dimitrievski K, Siegbahn P, Nørskov JK. Comparing electrochemical and biological water splitting Journal of Physical Chemistry C. 111: 18821-18823. DOI: 10.1021/jp077210j  1
2007 Johansson AJ, Blomberg MRA, Siegbahn PEM. Quantum chemical modeling of the oxidation of dihydroanthracene by the biomimetic nonheme iron catalyst [(TMC)FeIV(O)]2+ Journal of Physical Chemistry C. 111: 12397-12406. DOI: 10.1021/jp0730444  1
2007 Johansson AJ, Blomberg MRA, Siegbahn PEM. Quantum chemical modeling of the oxidation of dihydroanthracene by the biomimetic nonheme iron catalyst [(TMC)FeIV(O)]2+ Journal of Physical Chemistry C. 111: 12397-12406. DOI: 10.1021/jp0730444  0.6
2007 Trzaskowski B, Le? A, Jalbout AF, Adamowicz L, Siegbahn PEM. Theoretical modeling of the nonenzymatic solvolysis of CMP-NeuAc in an acidic environment Journal of Molecular Structure: Theochem. 820: 90-97. DOI: 10.1016/j.theochem.2007.06.007  1
2007 Siegbahn PEM. Hybrid density functional study of the oxidized states of NiFe-hydrogenase Comptes Rendus Chimie. 10: 766-774. DOI: 10.1016/j.crci.2007.03.011  1
2006 Siegbahn PE, Borowski T. Modeling enzymatic reactions involving transition metals. Accounts of Chemical Research. 39: 729-38. PMID 17042473 DOI: 10.1021/ar050123u  1
2006 Borowski T, Siegbahn PE. Mechanism for catechol ring cleavage by non-heme iron intradiol dioxygenases: a hybrid DFT study. Journal of the American Chemical Society. 128: 12941-53. PMID 17002391 DOI: 10.1021/ja0641251  1
2006 Bassan A, Borowski T, Schofield CJ, Siegbahn PE. Ethylene biosynthesis by 1-aminocyclopropane-1-carboxylic acid oxidase: a DFT study. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 8835-46. PMID 16933342 DOI: 10.1002/chem.200501459  1
2006 Siegbahn PE. The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 695-701. PMID 16830147 DOI: 10.1007/s00775-006-0137-2  1
2006 Georgiev V, Borowski T, Siegbahn PE. Theoretical study of the catalytic reaction mechanism of MndD. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 571-85. PMID 16791641 DOI: 10.1007/s00775-006-0106-9  1
2006 Blomberg MR, Siegbahn PE. Quantum chemistry applied to the mechanisms of transition metal containing enzymes -- cytochrome c oxidase, a particularly challenging case. Journal of Computational Chemistry. 27: 1373-84. PMID 16788913 DOI: 10.1002/jcc.20448  1
2006 Blomberg LM, Blomberg MR, Siegbahn PE. Reduction of nitric oxide in bacterial nitric oxide reductase--a theoretical model study. Biochimica Et Biophysica Acta. 1757: 240-52. PMID 16774734 DOI: 10.1016/j.bbabio.2006.04.008  1
2006 Pelmenschikov V, Siegbahn PE. Nickel superoxide dismutase reaction mechanism studied by hybrid density functional methods. Journal of the American Chemical Society. 128: 7466-75. PMID 16756300 DOI: 10.1021/ja053665f  1
2006 Siegbahn PE, Lundberg M. Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex. Journal of Inorganic Biochemistry. 100: 1035-40. PMID 16584780 DOI: 10.1016/j.jinorgbio.2006.02.007  1
2006 Borowski T, Broclawik E, Schofield CJ, Siegbahn PE. Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study. Journal of Computational Chemistry. 27: 740-8. PMID 16521121 DOI: 10.1002/jcc.20384  1
2006 Bassan A, Blomberg MR, Borowski T, Siegbahn PE. Theoretical studies of enzyme mechanisms involving high-valent iron intermediates. Journal of Inorganic Biochemistry. 100: 727-43. PMID 16513176 DOI: 10.1016/j.jinorgbio.2006.01.015  1
2006 Blomberg MR, Siegbahn PE. Different types of biological proton transfer reactions studied by quantum chemical methods. Biochimica Et Biophysica Acta. 1757: 969-80. PMID 16483535 DOI: 10.1016/j.bbabio.2006.01.002  1
2006 Johansson AJ, Blomberg MR, Siegbahn PE. Density functional study of the O2 binding to [CuI(TPAR)]+ (TPA = tris(2-pyridylmethyl)amine) in THF and EtCN. Inorganic Chemistry. 45: 1491-7. PMID 16471960 DOI: 10.1021/ic050874s  1
2006 Blomberg LM, Blomberg MR, Siegbahn PE. A theoretical study on nitric oxide reductase activity in a ba(3)-type heme-copper oxidase. Biochimica Et Biophysica Acta. 1757: 31-46. PMID 16375849 DOI: 10.1016/j.bbabio.2005.11.004  1
2006 Borowski T, Bassan A, Siegbahn PEM. DFT study of the uncatalyzed dioxygenation of acireductone Journal of Molecular Structure: Theochem. 272: 89-92. DOI: 10.1016/j.theochem.2006.06.025  1
2006 Siegbahn PEM. O-O bond formation in the S4 state of the oxygen-evolving complex in photosystem II Chemistry - a European Journal. 12: 9217-9227. DOI: 10.1002/chem.200600774  1
2005 Borowski T, Bassan A, Richards NG, Siegbahn PE. Catalytic Reaction Mechanism of Oxalate Oxidase (Germin). A Hybrid DFT Study. Journal of Chemical Theory and Computation. 1: 686-93. PMID 26641691 DOI: 10.1021/ct050041r  0.6
2005 Lundberg M, Siegbahn PE. Optimized spin crossings and transition states for short-range electron transfer in transition metal dimers. The Journal of Physical Chemistry. B. 109: 10513-20. PMID 16852273 DOI: 10.1021/jp051116q  1
2005 Borowski T, Georgiev V, Siegbahn PE. Catalytic reaction mechanism of homogentisate dioxygenase: a hybrid DFT study. Journal of the American Chemical Society. 127: 17303-14. PMID 16332080 DOI: 10.1021/ja054433j  1
2005 Siegbahn PE, Lundberg M. The mechanism for dioxygen formation in PSII studied by quantum chemical methods. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 4: 1035-43. PMID 16307119 DOI: 10.1039/b506746b  1
2005 Lundberg M, Siegbahn PE. Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear? The Journal of Chemical Physics. 122: 224103. PMID 15974647 DOI: 10.1063/1.1926277  1
2005 Siegbahn PE, Blomberg MR. Methods and models for studying mechanisms of redox-active enzymes. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 363: 847-60; discussion 1. PMID 15901539 DOI: 10.1098/rsta.2004.1542  1
2005 Pelmenschikov V, Siegbahn PE. Copper-zinc superoxide dismutase: theoretical insights into the catalytic mechanism. Inorganic Chemistry. 44: 3311-20. PMID 15847441 DOI: 10.1021/ic050018g  1
2005 Siegbahn PE, Shestakov AF. Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase. Journal of Computational Chemistry. 26: 888-98. PMID 15834924 DOI: 10.1002/jcc.20230  1
2005 Bassan A, Blomberg MR, Siegbahn PE, Que L. Two faces of a biomimetic non-heme HO-Fe(v)=O oxidant: olefin epoxidation versus cis-dihydroxylation. Angewandte Chemie (International Ed. in English). 44: 2939-41. PMID 15812868 DOI: 10.1002/anie.200463072  1
2005 Blomberg LM, Blomberg MRA, Siegbahn PEM. A theoretical study on the binding of O2, NO and CO to heme proteins Journal of Inorganic Biochemistry. 99: 949-958. PMID 15811512 DOI: 10.1016/j.jinorgbio.2005.02.014  1
2005 Bassan A, Blomberg MRA, Siegbahn PEM, Que L. A density functional study on a biomimetic non-heme iron catalyst: Insights into alkane hydroxylation by a formally HO-Fev=O oxidant Chemistry - a European Journal. 11: 692-705. PMID 15580652 DOI: 10.1002/chem.200400383  1
2005 Lundberg M, Siegbahn PEM. Minimum energy spin crossings for an O-O bond formation reaction Chemical Physics Letters. 401: 347-351. DOI: 10.1016/j.cplett.2004.11.068  1
2005 Lundberg M, Siegbahn PEM. Agreement between experiment and hybrid DFT calculations for O-H bond dissociation enthalpies in manganese complexes Journal of Computational Chemistry. 26: 661-667. DOI: 10.1002/jcc.20206  1
2004 Bassan A, Borowski T, Siegbahn PEM. Quantum chemical studies of dioxygen activation by mononuclear non-heme iron enzymes with the 2-His-1-carboxylate facial triad Dalton Transactions. 3153-3162. PMID 15483690 DOI: 10.1039/b408340g  1
2004 Blomberg LM, Blomberg MRA, Siegbahn PEM. A theoretical study of myoglobin working as a nitric oxide scavenger Journal of Biological Inorganic Chemistry. 9: 923-935. PMID 15452775 DOI: 10.1007/s00775-004-0585-5  1
2004 Borowski T, Bassan A, Siegbahn PEM. 4-Hydroxyphenylpyruvate dioxygenase: A hybrid density functional study of the catalytic reaction mechanism Biochemistry. 43: 12331-12342. PMID 15379572 DOI: 10.1021/bi049503y  1
2004 Siegbahn PEM. Hybrid DFT study of the mechanism of quercetin 2,3-dioxygenase Inorganic Chemistry. 43: 5944-5953. PMID 15360243 DOI: 10.1021/ic0498541  1
2004 Siegbahn PEM, Haeffner F. Mechanism for catechol ring-cleavage by non-heme iron extradiol dioxygenases Journal of the American Chemical Society. 126: 8919-8932. PMID 15264822 DOI: 10.1021/ja0493805  1
2004 Siegbahn PEM. The catalytic cycle of catechol oxidase Journal of Biological Inorganic Chemistry. 9: 577-590. PMID 15185133  1
2004 Borowski T, Bassan A, Siegbahn PEM. A Hybrid Density Functional Study of O-O Bond Cleavage and Phenyl Ring Hydroxylation for a Biomimetic Non-Heme Iron Complex Inorganic Chemistry. 43: 3277-3291. PMID 15132638 DOI: 10.1021/ic035395c  1
2004 Siegbahn PEM, Blomberg MRA. Important roles of tyrosines in Photosystem II and cytochrome oxidase Biochimica Et Biophysica Acta - Bioenergetics. 1655: 45-50. PMID 15100015 DOI: 10.1016/j.bbabio.2003.07.003  1
2004 Bassan A, Blomberg MRA, Siegbahn PEM. A theoretical study of the cis-dihydroxylation mechanism in naphthalene 1,2-dioxygenase Journal of Biological Inorganic Chemistry. 9: 439-452. PMID 15042436 DOI: 10.1007/s00775-004-0537-0  1
2004 Prabhakar R, Siegbahn PEM. A Theoretical Study of the Mechanism for the Biogenesis of Cofactor Topaquinone in Copper Amine Oxidases Journal of the American Chemical Society. 126: 3996-4006. PMID 15038754 DOI: 10.1021/ja034721k  1
2004 Olsson MH, Siegbahn PE, Warshel A. Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase. Journal of the American Chemical Society. 126: 2820-8. PMID 14995199 DOI: 10.1021/ja037233l  1
2004 Borowski T, Bassan A, Siegbahn PEM. Mechanism of Dioxygen Activation in 2-Oxoglutarate-Dependent Enzymes: A Hybrid DFT Study Chemistry - a European Journal. 10: 1031-1041. PMID 14978830  1
2004 Pelmenschikov V, Cho KB, Siegbahn PEM. Class I Ribonucleotide Reductase Revisited: The Effect of Removing a Proton on Glu441 Journal of Computational Chemistry. 25: 311-321. PMID 14696066 DOI: 10.1002/jcc.10389  1
2004 Olsson MH, Siegbahn PE, Warshel A. Simulating large nuclear quantum mechanical corrections in hydrogen atom transfer reactions in metalloenzymes. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 9: 96-9. PMID 14663649 DOI: 10.1007/s00775-003-0503-2  1
2004 Lundberg M, Siegbahn PEM. Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII Physical Chemistry Chemical Physics. 6: 4772-4780. DOI: 10.1039/b406552b  1
2004 Bassan A, Blomberg MRA, Borowski T, Siegbahn PEM. Oxygen activation by rieske non-heme iron oxygenases, a theoretical insight Journal of Physical Chemistry B. 108: 13031-13041. DOI: 10.1021/jp048515q  1
2004 Prabhakar R, Siegbahn PEM, Minaev BF, Ågren H. Spin transition during H2O2 formation in the oxidative half-reaction of copper amine oxidases Journal of Physical Chemistry B. 108: 13882-13892. DOI: 10.1021/jp0478312  1
2004 Lundberg M, Blomberg MRA, Siegbahn PEM. Oxyl Radical Required for O-O Bond Formation in Synthetic Mn-Catalyst Inorganic Chemistry. 43: 264-274. DOI: 10.1021/ic0348188  1
2004 SIEGBAHN PEM. PROTON AND ELECTRON TRANSFERS IN [NiFe] HYDROGENASE Advances in Inorganic Chemistry. 56: 101-125. DOI: 10.1016/S0898-8838(04)56004-X  1
2004 Dölker N, Maseras F, Siegbahn PEM. Stabilization of the adenosyl radical in coenzyme B12 - A theoretical study Chemical Physics Letters. 386: 174-178. DOI: 10.1016/j.cplett.2004.01.048  1
2004 Cho KB, Pelmenschikov V, Gräslund A, Siegbahn PEM. Density Functional Calculations on Class III Ribonucleotide Reductase: Substrate Reaction Mechanism with Two Formates Journal of Physical Chemistry B. 108: 2056-2065.  1
2003 Siegbahn PEM. Quantum chemical studies of redox-active enzymes Faraday Discussions. 124: 289-296. PMID 14527221  1
2003 Bassan A, Blomberg MRA, Siegbahn PEM. Mechanism of aromatic hydroxylation by an activated FeIV=O core in tetrahydrobiopterin-dependent hydroxylases Chemistry - a European Journal. 9: 4055-4067. PMID 12953191 DOI: 10.1002/chem.200304768  1
2003 Prabhakar R, Siegbahn PEM. A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs) Journal of Computational Chemistry. 24: 1599-1609. PMID 12926004 DOI: 10.1002/jcc.10282  1
2003 Blomberg MRA, Siegbahn PEM, Wikström M. Metal-bridging mechanism for O-O bond cleavage in cytochrome c oxidase Inorganic Chemistry. 42: 5231-5243. PMID 12924894 DOI: 10.1021/ic034060s  1
2003 Himo F, Siegbahn PEM. Quantum chemical studies of radical-containing enzymes Chemical Reviews. 103: 2421-2456. PMID 12797836 DOI: 10.1021/cr020436s  1
2003 Siegbahn PEM. A comparison of the thermodynamics of O-O bond cleavage for dicopper complexes in enzymes and synthetic systems Journal of Biological Inorganic Chemistry. 8: 577-585. PMID 12764603  1
2003 Pelmenschikov V, Siegbahn PEM. Catalysis by methyl-coenzyme M reductase: A theoretical study for heterodisulfide product formation Journal of Biological Inorganic Chemistry. 8: 653-662. PMID 12728361 DOI: 10.1007/s00775-003-0461-8  1
2003 Prabhakar R, Siegbahn PEM, Minaev BF. A theoretical study of the dioxygen activation by glucose oxidase and copper amine oxidase Biochimica Et Biophysica Acta - Proteins and Proteomics. 1647: 173-178. PMID 12686129 DOI: 10.1016/S1570-9639(03)00090-6  1
2003 Siegbahn PEM. Mechanisms of metalloenzymes studied by quantum chemical methods Quarterly Reviews of Biophysics. 36: 91-145. PMID 12643044 DOI: 10.1017/S0033583502003827  1
2003 Siegbahn PEM. The catalytic cycle of tyrosinase: Peroxide attack on the phenolate ring followed by O-O bond cleavage Journal of Biological Inorganic Chemistry. 8: 567-576. PMID 12634912  1
2003 Bassan A, Blomberg MRA, Siegbahn PEM. Mechanism of dioxygen cleavage in tetrahydrobiopterin-dependent amino acid hydroxylases Chemistry - a European Journal. 9: 106-115. PMID 12506369 DOI: 10.1002/chem.200390006  1
2003 Blomberg LM, Blomberg MRA, Siegbahn PEM, Van der Donk WA, Tsai AL. A quantum chemical study of the synthesis of prostaglandin G2 by the cyclooxygenase active site in prostaglandin endoperoxide H synthase 1 Journal of Physical Chemistry B. 107: 3297-3308. DOI: 10.1021/jp027204h  1
2003 Lundberg M, Blomberg MRA, Siegbahn PEM. Modeling water exchange on monomeric and dimeric Mn centers Theoretical Chemistry Accounts. 110: 130-143. DOI: 10.1007/s00214-003-0474-y  1
2003 Siegbahn PEM, Blomberg MRA, Blomberg ML. Theoretical study of the energetics of proton pumping and oxygen reduction in cytochrome oxidase Journal of Physical Chemistry B. 107: 10946-10955.  1
2003 Blomberg MRA, Siegbahn PEM. A quantum chemical study of tyrosyl reduction and O - O bond formation in photosystem II Molecular Physics. 101: 323-333.  1
2002 Vrettos JS, Brudvig GW. Water oxidation chemistry of photosystem II. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 357: 1395-404; discussion. PMID 12437878 DOI: 10.1098/rstb.2002.1136  1
2002 Pelmenschikov V, Siegbahn PEM. Catalytic mechanism of matrix metalloproteinases: Two-layered ONIOM study Inorganic Chemistry. 41: 5659-5666. PMID 12401069 DOI: 10.1021/ic0255656  1
2002 Bassan A, Blomberg MRA, Siegbahn PEM, Que L. A density functional study of O-O bond cleavage for a biomimetic non-heme iron complex demonstrating an FeV-intermediate Journal of the American Chemical Society. 124: 11056-11063. PMID 12224953 DOI: 10.1021/ja026488g  1
2002 Lundberg M, Blomberg MRA, Siegbahn PEM. Density functional models of the mechanism for decarboxylation in orotidine decarboxylase Journal of Molecular Modeling. 8: 119-130. PMID 12111391 DOI: 10.1007/s00894-002-0080-2  1
2002 Siegbahn PEM. Quantum chemical studies of manganese centers in biology Current Opinion in Chemical Biology. 6: 227-235. PMID 12039009 DOI: 10.1016/S1367-5931(02)00312-5  1
2002 Pelmenschikov V, Blomberg MR, Siegbahn PE, Crabtree RH. A mechanism from quantum chemical studies for methane formation in methanogenesis. Journal of the American Chemical Society. 124: 4039-49. PMID 11942842 DOI: 10.1021/ja011664r  1
2002 Pelmenschikov V, Blomberg MRA, Siegbahn PEM. A theoretical study of the mechanism for peptide hydrolysis by thermolysin Journal of Biological Inorganic Chemistry. 7: 284-298. PMID 11935352 DOI: 10.1007/s007750100295  1
2002 Himo F, Noodleman L, Blomberg MRA, Siegbahn PEM. Relative acidities of ortho-substituted phenols, as models for modified tyrosines in proteins Journal of Physical Chemistry A. 106: 8757-8761. DOI: 10.1021/jp025646n  1
2002 Prabhakar R, Siegbahn PEM, Minaev BF, Ågren H. Activation of triplet dioxygen by glucose oxidase: Spin-orbit coupling in the superoxide ion Journal of Physical Chemistry B. 106: 3742-3750. DOI: 10.1021/jp014013q  1
2002 Siegbahn PEM. A comparison of dioxygen bond-cleavage in ribonucleotide reductase (RNR) and methane monooxygenase (MMO) Chemical Physics Letters. 351: 311-318. DOI: 10.1016/S0009-2614(01)01342-2  1
2001 Siegbahn PEM, Wirstam M. Is the Bis-μ-Oxo Cu2(III,III) state an intermediate in tyrosinase? [12] Journal of the American Chemical Society. 123: 11819-11820. PMID 11716748 DOI: 10.1021/ja010829t  1
2001 Himo F, Siegbahn PEM. Catalytic mechanism of glyoxalase I: A theoretical study Journal of the American Chemical Society. 123: 10280-10289. PMID 11603978 DOI: 10.1021/ja010715h  1
2001 Donnelly M, Fedeles F, Wirstam M, Siegbahn PE, Zimmer M. Computational analysis of the autocatalytic posttranslational cyclization observed in histidine ammonia-lyase. A comparison with green fluorescent protein. Journal of the American Chemical Society. 123: 4679-86. PMID 11457276 DOI: 10.1021/ja004009c  1
2001 Siegbahn PE, Blomberg MR, Wirstam née Pavlov M, Crabtree RH. The mechanism of the Ni-Fe hydrogenases: a quantum chemical perspective. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 6: 460-6. PMID 11372205 DOI: 10.1007/s007750100226  1
2001 Siegbahn PEM. O-O bond cleavage and alkane hydroxylation in methane monooxygenase Journal of Biological Inorganic Chemistry. 6: 27-45. PMID 11191221 DOI: 10.1007/s007750000184  1
2001 Cho KB, Himo F, Gräslund A, Siegbahn PEM. The substrate reaction mechanism of class III anaerobic ribonucleotide reductase Journal of Physical Chemistry B. 105: 6445-6452. DOI: 10.1021/jp0107614  1
2001 Blomberg MRA, Siegbahn PEM. A quantum chemical approach to the study of reaction mechanisms of redox-active metalloenzymes Journal of Physical Chemistry B. 105: 9375-9386. DOI: 10.1021/jp010305f  1
2001 Prabhakar R, Siegbahn PEM. A theoretical study of the mechanism for the reductive half-reaction of pea seedling amine oxidase (PSAO) Journal of Physical Chemistry B. 105: 4400-4408. DOI: 10.1021/jp003343s  1
2001 Siegbahn PEM. A quantum chemical study of the mechanism of manganese catalase Theoretical Chemistry Accounts. 105: 197-206. DOI: 10.1007/s002140000194  1
2001 Siegbahn PEM. Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes Journal of Computational Chemistry. 22: 1634-1645. DOI: 10.1002/jcc.1119  1
2001 Siegbahn PEM, Wirstam M, Zimmer M. Theoretical study of the mechanism of peptide ring formation in green fluorescent protein International Journal of Quantum Chemistry. 81: 169-186. DOI: 10.1002/1097-461X(2001)81:2<169::AID-QUA9>3.0.CO;2-N  1
2001 Siegbahn PEM, Blomberg MRA. Mechanisms for enzymatic reactions involving formation or cleavage of O-O bonds Theoretical and Computational Chemistry. 9: 95-143.  1
2000 Siegbahn PEM. Theoretical models for the oxygen radical mechanism of water oxidation and of the water oxidizing complex of photosystem II Inorganic Chemistry. 39: 2923-2935. PMID 11232834 DOI: 10.1021/ic9911872  1
2000 Blomberg MR, Siegbahn PE, Babcock GT, Wikström M. O-O bond splitting mechanism in cytochrome oxidase. Journal of Inorganic Biochemistry. 80: 261-9. PMID 11001098 DOI: 10.1016/S0162-0134(00)00080-5  1
2000 Himo F, Eriksson LA, Maseras F, Siegbahn PEM. Catalytic mechanism of galactose oxidase: A theoretical study Journal of the American Chemical Society. 122: 8031-8036. DOI: 10.1021/ja994527r  1
2000 Blomberg MRA, Siegbahn PEM, Babcock GT, Wikström M. Modeling cytochrome oxidase: A quantum chemical study of the O-O bond cleavage mechanism Journal of the American Chemical Society. 122: 12848-12858. DOI: 10.1021/ja002745a  1
2000 Wirstam M, Siegbahn PEM. A mechanistic study of isopenicillin N formation using density functional theory Journal of the American Chemical Society. 122: 8539-8547. DOI: 10.1021/ja001103k  1
2000 Prabhakar R, Blomberg MRA, Siegbahn PEM. A density functional theory study of a concerted mechanism for proton exchange between amino acid side chains and water Theoretical Chemistry Accounts. 104: 461-470.  1
2000 Himo F, Siegbahn PEM. Very stable ribonucleotide substrate radical relevant for class I ribonucleotide reductase Journal of Physical Chemistry B. 104: 7502-7509.  1
2000 Himo F, Eriksson LA, Blomberg MRA, Siegbahn PEM. Substituent Effects on OH Bond Strength and Hyperfine Properties of Phenol, as Model for Modified Tyrosyl Radicals in Proteins International Journal of Quantum Chemistry. 76: 714-723.  1
2000 Siegbahn PEM, Blomberg MRA. Transition-Metal Systems in Biochemistry Studied by High-Accuracy Quantum Chemical Methods Chemical Reviews. 100: 421-437.  1
Show low-probability matches.