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Per Siegbahn - Publications

Affiliations: 
Stockholm University, Stockholm, Stockholms län, Sweden 
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Year Citation  Score
2023 Pang YJ, Li XC, Siegbahn PEM, Chen GJ, Tan HW. Theoretical Study of the Catalytic Mechanism of the Cu-Only Superoxide Dismutase. The Journal of Physical Chemistry. B. PMID 37196177 DOI: 10.1021/acs.jpcb.3c02175  0.306
2020 Siegbahn PEM, Liao RZ. Energetics for Proton Reduction in FeFe Hydrogenase. The Journal of Physical Chemistry. A. PMID 33275428 DOI: 10.1021/acs.jpca.0c08705  0.667
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  0.668
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  0.72
2019 Siegbahn PEM, Chen S, Liao R. Theoretical Studies of Nickel-Dependent Enzymes Inorganics. 7: 95. DOI: 10.3390/INORGANICS7080095  0.663
2018 Yang XX, Mao QY, An XT, Li XC, Siegbahn PEM, Chen GJ, Tan HW. Theoretical study of the mechanism of the manganese catalase KatB. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 30519754 DOI: 10.1007/s00775-018-1631-z  0.364
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  0.694
2018 Liao R, Masaoka S, Siegbahn PEM. Metal Oxidation States for the O–O Bond Formation in the Water Oxidation Catalyzed by a Pentanuclear Iron Complex Acs Catalysis. 8: 11671-11678. DOI: 10.1021/acscatal.8b02791  0.68
2018 Wei W, Siegbahn PEM, Liao R. Mechanism of the Dinuclear Iron Enzyme p ‐Aminobenzoate N‐oxygenase from Density Functional Calculations Chemcatchem. 11: 601-613. DOI: 10.1002/cctc.201801072  0.646
2017 Liao RZ, Siegbahn P. Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis. Chemsuschem. PMID 28875583 DOI: 10.1002/cssc.201701374  0.706
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  0.704
2017 Liao R, Siegbahn PE. Possible water association and oxidation mechanisms for a recently synthesized Mn4Ca-complex Journal of Catalysis. 354: 169-181. DOI: 10.1016/j.jcat.2017.07.016  0.67
2017 Liao R, Siegbahn PEM. Cover Feature: Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis (ChemSusChem 22/2017) Chemsuschem. 10: 4225-4225. DOI: 10.1002/cssc.201702128  0.667
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  0.687
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  0.718
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  0.681
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  0.661
2016 Blomberg MR, Siegbahn PE. Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR). Journal of Computational Chemistry. PMID 27130561 DOI: 10.1002/jcc.24396  0.323
2016 Liao R, Kärkäs MD, Laine TM, Åkermark B, Siegbahn PEM. On the mechanism of water oxidation catalyzed by a dinuclear ruthenium complex: a quantum chemical study Catalysis Science & Technology. 6: 5031-5041. DOI: 10.1039/C6Cy00083E  0.694
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  0.707
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  0.686
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  0.667
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  0.318
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  0.697
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  0.66
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  0.693
2015 Li X, Siegbahn PE, Ryde U. Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II. Proceedings of the National Academy of Sciences of the United States of America. 112: 3979-84. PMID 25775575 DOI: 10.1073/Pnas.1422058112  0.499
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  0.698
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  0.668
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  0.711
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  0.615
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  0.676
2015 Laine TM, Kärkäs MD, Liao R, Siegbahn PEM, Åkermark B. Inside Cover: A Dinuclear Ruthenium-Based Water Oxidation Catalyst: Use of Non-Innocent Ligand Frameworks for Promoting Multi-Electron Reactions (Chem. Eur. J. 28/2015) Chemistry - a European Journal. 21: 9918-9918. DOI: 10.1002/Chem.201590123  0.679
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  0.711
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  0.694
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  0.755
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  0.71
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  0.708
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  0.685
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  0.309
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  0.337
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  0.336
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  0.336
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  0.675
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  0.675
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  0.309
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  0.331
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  0.65
2011 Robb M, Siegbahn P, Lindh R. Foreword International Journal of Quantum Chemistry. 111: 3255. DOI: 10.1002/Qua.23105  0.528
2011 Siegbahn P, lindh R. Björn O. Roos: 1937-2010 mentor, colleague, innovator International Journal of Quantum Chemistry. DOI: 10.1002/Qua.23104  0.52
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  0.323
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  0.334
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  0.663
2009 AlmlÖf J, Deleeuw BJ, Taylor PR, Bauschlicher CW, Siegbahn P. The dissociation energy of N2 International Journal of Quantum Chemistry. 36: 345-354. DOI: 10.1002/Qua.560360838  0.715
2009 Blomberg MRA, Siegbahn PEM, Roos BO. The ground-state potential curve of the beryllium dimer International Journal of Quantum Chemistry. 18: 229-247. DOI: 10.1002/Qua.560180826  0.469
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  0.314
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  0.338
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  0.323
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  0.325
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  0.314
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  0.303
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  0.311
2004 Siegbahn PEM. The catalytic cycle of catechol oxidase Journal of Biological Inorganic Chemistry. 9: 577-590. PMID 15185133  0.312
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  0.306
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  0.625
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  0.631
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  0.643
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  0.304
2003 Himo F, Siegbahn PEM. Quantum chemical studies of radical-containing enzymes Chemical Reviews. 103: 2421-2456. PMID 12797836 DOI: 10.1021/Cr020436S  0.652
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  0.618
2003 Prabhakar R, Siegbahn PEM. Theoretical Study of the Mechanism for the Oxidative Half-Reaction of Copper Amine Oxidase (CAO) Journal of Physical Chemistry B. 107: 3944-3953. DOI: 10.1021/Jp0272062  0.657
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  0.637
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  0.58
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  0.682
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  0.682
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  0.637
2000 Himo F, Siegbahn PEM. Very Stable Ribonucleotide Substrate Radical Relevant for Class I Ribonucleotide Reductase The Journal of Physical Chemistry B. 104: 7502-7509. DOI: 10.1021/Jp000752F  0.666
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  0.682
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. DOI: 10.1007/S002140000170  0.58
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. DOI: 10.1002/(Sici)1097-461X(2000)76:6<714::Aid-Qua4>3.0.Co;2-F  0.67
1998 Siegbahn PEM, Eriksson L, Himo F, Pavlov M. Hydrogen Atom Transfer in Ribonucleotide Reductase (RNR) The Journal of Physical Chemistry B. 102: 10622-10629. DOI: 10.1021/Jp9827835  0.665
1997 Eriksson LA, Himo F, Siegbahn PEM, Babcock GT. Electronic and magnetic properties of neutral and charged quinone and plastoquinone radicals Journal of Physical Chemistry A. 101: 9496-9504. DOI: 10.1021/Jp9720451  0.672
1997 Blomberg MRA, Siegbahn PEM, Styring S, Babcock GT, Åkermark B, Korall P. A quantum chemical study of hydrogen abstraction from manganese-coordinated water by a tyrosyl radical: A model for water oxidation in photosystem II Journal of the American Chemical Society. 119: 8285-8292. DOI: 10.1021/Ja9642323  0.322
1996 Triguero L, Wahlgren U, Pettersson LGM, Siegbahn P. DFT and MO calculations of atomic and molecular chemisorption energies on surface cluster models Theoretical Chemistry Accounts. 94: 297-310. DOI: 10.1007/Bf00213714  0.35
1991 Blomberg MRA, Siegbahn PEM, Lee TJ, Rendell AP, Rice JE. Binding energies and bond distances of Ni(CO)x,x=1–4: An application of coupled‐cluster theory The Journal of Chemical Physics. 95: 5898-5905. DOI: 10.1063/1.461611  0.426
1991 Swang O, Faegri K, Gropen O, Wahlgren U, Siegbahn P. A theoretical study of the chemisorption of methane on a Ni(100) surface Chemical Physics. 156: 379-386. DOI: 10.1016/0301-0104(91)89006-V  0.34
1991 Wahlgren U, Siegbahn P, Almlöf J. Oxygen chemisorption on metal surfaces using the cluster model: Basis set effects Theoretical Chemistry Accounts. 79: 413-418. DOI: 10.1007/Bf01112568  0.609
1990 Pettersson LGM, Åkeby H, Siegbahn P, Wahlgren U. The effects of core (3d) correlation on chemisorption Journal of Chemical Physics. 93: 4954-4957. DOI: 10.1063/1.458632  0.305
1989 Jorgensen UG, Almlöf J, Siegbahn PEM. Complete active space self-consistent field calculations of the vibrational band strengths for C3 The Astrophysical Journal. 343: 554-561. DOI: 10.1086/167729  0.549
1989 Panas I, Siegbahn P, Wahlgren U. The mechanism for the O2 dissociation on Ni(100) Journal of Chemical Physics. 90: 6791-6801. DOI: 10.1063/1.456298  0.371
1988 Schüle J, Siegbahn P, Wahlgren U. A theoretical study of methyl chemisorption on Ni(111) Journal of Chemical Physics. 89: 6982-6988. DOI: 10.1063/1.455324  0.31
1988 Bowen‐Jenkins P, Pettersson LGM, Siegbahn P, Almlöf J, Taylor PR. On the bond distance in methane Journal of Chemical Physics. 88: 6977-6981. DOI: 10.1063/1.454395  0.699
1988 Blomberg M, Brandemark U, Johansson J, Siegbahn P, Wennerberg J. The vibrational frequencies, the dissociation energy, and the electron affinity of nickel carbonyl Journal of Chemical Physics. 88: 4324-4333. DOI: 10.1063/1.453792  0.332
1987 Mattsson A, Panas I, Siegbahn P, Wahlgren U, Akeby H. Model studies of the chemisorption of hydrogen and oxygen on Cu(100). Physical Review B. 36: 7389-7401. PMID 9942503 DOI: 10.1103/Physrevb.36.7389  0.358
1985 Jo UG, rgensen, Almlöf J, Gustafsson B, Larsson M, Siegbahn P. CASSCF and CCI calculations of the vibrational band strengths of HCN Journal of Chemical Physics. 83: 3034-3041. DOI: 10.1063/1.449206  0.557
1985 Baeckvall JE, Bjoerkman EE, Pettersson L, Siegbahn P. A theoretical study on the reactivity of nucleophiles coordinated to palladium Journal of the American Chemical Society. 107: 7265-7267. DOI: 10.1021/Ja00311A006  0.33
1985 Widmark PO, Roos BO, Siegbahn PEM. Singlet and triplet potential surfaces for the nickel-ethylene [Ni(C2H4)] complex. A CASSCF-CI study The Journal of Physical Chemistry. 89: 2180-2186. DOI: 10.1021/J100257A009  0.42
1984 Lüthi HP, Siegbahn PEM, Almlöf J, Fægri K, Heiberg A. The effect of electron correlation on the metal—ligand bond in ferrocene Chemical Physics Letters. 111: 1-6. DOI: 10.1016/0009-2614(84)80427-3  0.55
1983 Hotokka M, Roos B, Siegbahn P. CASSCF study of reaction of singlet molecular oxygen with ethylene. Reaction paths with C2v and Cs symmetries Journal of the American Chemical Society. 105: 5263-5269. DOI: 10.1021/Ja00354A014  0.437
1983 Larsson S, Roos BO, Siegbahn PI. AB initio SCF study of the electronic structure and spectrum of CuF2 Chemical Physics Letters. 96: 436-441. DOI: 10.1016/0009-2614(83)80727-1  0.421
1983 Habitz P, Bagus P, Siegbahn P, Clementi E. Electronic correlation contribution to the three-body potentials for water trimers International Journal of Quantum Chemistry. 23: 1803-1806. DOI: 10.1002/Qua.560230509  0.429
1983 Blomberg M, Brandemark U, Pettersson L, Siegbahn P. Contracted CI calculations of models for catalytic reactions involving transition metals International Journal of Quantum Chemistry. 23: 855-863. DOI: 10.1002/Qua.560230309  0.35
1983 HOTOKKA M, ROOS B, SIEGBAHN P. ChemInform Abstract: CASSCF STUDY OF REACTION OF SINGLET MOLECULAR OXYGEN WITH ETHYLENE. REACTION PATHS WITH C2V AND CS SYMMETRIES Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198346116  0.439
1982 Blomberg MR, Siegbahn PE, Roos BO. A theoretical study of NiH Optical spectrum and potential curves Molecular Physics. 47: 127-143. DOI: 10.1080/00268978200100092  0.439
1982 Nelin C, Roos BO, Sadlej AJ, Siegbahn PEM. Complete active space (CAS) SCF and externally contracted multireference CI studies of atomic and molecular properties. Static dipole polarizabilities of F, F−, and Ne The Journal of Chemical Physics. 77: 3607-3614. DOI: 10.1063/1.444263  0.409
1982 Kraemer WP, Roos BO, Siegbahn PE. MCSCF and multi-reference CI calculations of the potential energy surface for ground state H2O Chemical Physics. 69: 305-321. DOI: 10.1016/0301-0104(82)88070-1  0.438
1982 Roos BO, Linse P, Siegbahn PE, Blomberg MR. A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction Chemical Physics. 66: 197-207. DOI: 10.1016/0301-0104(82)88019-1  0.449
1981 Jönsson B, Roos BO, Taylor PR, Siegbahn PEM. MCSCF–CI calculations of the ground state potential curves of LiH, Li2, and F2 The Journal of Chemical Physics. 74: 4566-4575. DOI: 10.1063/1.441645  0.632
1981 Siegbahn PEM, Almlöf J, Heiberg A, Roos BO. The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule The Journal of Chemical Physics. 74: 2384-2396. DOI: 10.1063/1.441359  0.64
1980 Siegbahn P, Heiberg A, Roos B, Levy B. A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method Physica Scripta. 21: 323-327. DOI: 10.1088/0031-8949/21/3-4/014  0.48
1980 Roos BO, Siegbahn PEM. A directCI method with a multiconfigurational reference state International Journal of Quantum Chemistry. 17: 485-500. DOI: 10.1002/Qua.560170310  0.435
1979 Kowalewski J, Laaksonen A, Roos B, Siegbahn P. Finite perturbation–configuration interaction calculations of nuclear spin–spin coupling constants. I. The first row hydrides and the hydrogen molecule Journal of Chemical Physics. 71: 2896-2902. DOI: 10.1063/1.438691  0.337
1978 Almöf J, Roos B, Siegbahn P. An MC-SCF computation scheme for large scale calculations on polyatomic systems Computational Biology and Chemistry. 2: 89-94. DOI: 10.1016/0097-8485(78)87007-7  0.503
1977 Roos BO, Siegbahn PM. Methylene singlet-triplet separation. An ab initio configuration interaction study Journal of the American Chemical Society. 99: 7716-7718. DOI: 10.1021/Ja00465A057  0.414
1977 Niblaeus K, Roos BO, Siegbahn PE. UHF-CI studies of energy barriers for the abstraction and exchange reactions in the system H + CH4 Chemical Physics. 26: 59-68. DOI: 10.1016/0301-0104(77)87092-4  0.434
1975 Siegbahn P, Schaefer HF. Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction Journal of Chemical Physics. 62: 3488-3495. DOI: 10.1063/1.430985  0.312
1973 Dejardin P, Kochanski E, Veillard A, Roos B, Siegbahn P. MC–SCF and CI calculations for the ammonia molecule Journal of Chemical Physics. 59: 5546-5553. DOI: 10.1063/1.1679905  0.316
1973 Kochanski E, Roos B, Siegbahn P, Wood MH. Ab initio SCF-CI studies of the intermolecular interaction between two hydrogen molecules near the Van der Waals minimum Theoretical Chemistry Accounts. 32: 151-159. DOI: 10.1007/Bf00528487  0.31
1973 Fischer-Hjalmars I, Siegbahn P. A comparative ab initio study of ethylene, acetylene and benzene Theoretica Chimica Acta. 31: 1-17. DOI: 10.1007/Bf00527435  0.688
1972 Gelius U, Roos B, Siegbahn P. MO-SCF-LCAO studies of sulphur compounds Theoretica Chimica Acta. 27: 171-185. DOI: 10.1007/Bf01046363  0.543
1971 Siegbahn P. Ab initio calculations on furan with a new computer program Chemical Physics Letters. 8: 245-250. DOI: 10.1016/0009-2614(71)85001-7  0.302
1971 Gelius U, Roos B, Siegbahn P. MO-SCF-LCAO studies of sulphur compounds Theoretica Chimica Acta. 23: 59-66. DOI: 10.1007/Bf00530200  0.441
1970 Roos B, Siegbahn P. Gaussian basis sets for the first and second row atoms Theoretica Chimica Acta. 17: 209-215. DOI: 10.1007/Bf00527179  0.47
1970 Roos B, Siegbahn P. Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations Theoretica Chimica Acta. 17: 199-208. DOI: 10.1007/Bf00527178  0.508
Low-probability matches (unlikely to be authored by this person)
1985 Arbman M, Siegbahn H, Pettersson L, Siegbahn P. Core electron binding energies and auger electron energies of solvated clusters Molecular Physics. 54: 1149-1160. DOI: 10.1080/00268978500100911  0.299
1997 Pavlov M, Blomberg MRA, Siegbahn PEM, Wesendrup R, Heinemann C, Schwarz H. Pt+-Catalyzed Oxidation of Methane:  Theory and Experiment The Journal of Physical Chemistry A. 101: 1567-1579. DOI: 10.1021/Jp962966W  0.299
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  0.299
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  0.299
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  0.298
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  0.298
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  0.297
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  0.295
1995 Triguero L, Wahlgren U, Boussard P, Siegbahn P. Calculations of hydrogen chemisorption energies on optimized copper clusters Chemical Physics Letters. 237: 550-559. DOI: 10.1016/0009-2614(95)00353-6  0.294
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  0.294
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  0.293
1986 Baeckvall J-, Bjoerkman EE, Pettersson L, Siegbahn P, Strich A. A Theoretical Study of the Cyclopropane Ring Opening by Palladium (Quantum chemical methods). Cheminform. 17. DOI: 10.1002/Chin.198613062  0.292
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  0.292
1999 Siegbahn PEM, Crabtree RH. Manganese Oxyl Radical Intermediates and O−O Bond Formation in Photosynthetic Oxygen Evolution and a Proposed Role for the Calcium Cofactor in Photosystem II Journal of the American Chemical Society. 121: 117-127. DOI: 10.1021/Ja982290D  0.29
1989 Wahlgren U, Pettersson LGM, Siegbahn P. Cu 3d covalency in chemisorption Journal of Chemical Physics. 90: 4613-4616. DOI: 10.1063/1.456621  0.29
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  0.29
2020 Siegbahn PEM. Theoretical Study of O Reduction and Water Oxidation in Multicopper Oxidases. The Journal of Physical Chemistry. A. PMID 32579359 DOI: 10.1021/acs.jpca.0c03385  0.289
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  0.289
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  0.286
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  0.284
1984 Baeckvall J-, Bjoerkman EE, Pettersson L, Siegbahn P. Reactivity Of Coordinated Nucleophiles Toward Cis Migration In (Π-Olefin)Palladium Complexes Cheminform. 15. DOI: 10.1002/Chin.198446318  0.284
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  0.284
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  0.282
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  0.28
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  0.28
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  0.28
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  0.28
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  0.28
1977 Jaszuński M, Kochanski E, Siegbahn P. Ab initio calculations on the H4 van der Waals dimer: perturbation dispersion energy versus CI treatment Molecular Physics. 33: 139-146. DOI: 10.1080/00268977700103121  0.28
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  0.279
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  0.279
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  0.279
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  0.278
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  0.276
1999 Lind T, Siegbahn PEM, Crabtree RH. A Quantum Chemical Study of the Mechanism of Tyrosinase The Journal of Physical Chemistry B. 103: 1193-1202. DOI: 10.1021/Jp982321R  0.276
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  0.276
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  0.276
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  0.275
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  0.274
1998 Pavlov M, Siegbahn PEM, Blomberg MRA, Crabtree RH. Mechanism of H−H Activation by Nickel−Iron Hydrogenase Journal of the American Chemical Society. 120: 548-555. DOI: 10.1021/Ja971681+  0.274
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  0.274
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  0.274
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  0.273
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  0.272
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  0.272
1994 Mitchell SA, Blitz MA, Siegbahn PEM, Svensson M. Experimental and theoretical study of oxidative addition reaction of nickel atom to O–H bond of water The Journal of Chemical Physics. 100: 423-433. DOI: 10.1063/1.466955  0.272
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  0.271
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  0.268
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  0.267
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  0.267
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  0.267
2005 Lundberg M, Siegbahn PE. Agreement between experiment and hybrid DFT calculations for O--H bond dissociation enthalpies in manganese complexes. Journal of Computational Chemistry. 26: 661-7. PMID 15754304 DOI: 10.1002/jcc.20206  0.267
2020 Li X, Li J, Siegbahn PEM. A Theoretical Study of the Recently Suggested Mn Mechanism for O-O Bond Formation in Photosystem II. The Journal of Physical Chemistry. A. PMID 32877196 DOI: 10.1021/acs.jpca.0c05135  0.267
1983 Siegbahn P. Polyatomic molecules: Results of ab initio calculations. By Robert S. Mulliken and Walter C. Ermler, Academic Press, New York, 1981. Price: $49.00 International Journal of Quantum Chemistry. 24: 135-135. DOI: 10.1002/Qua.560240114  0.266
1990 Aakeby H, Panas I, Pettersson LGM, Siegbahn P, Wahlgren U. Electronic and geometric structure of the copper (Cun) cluster anions (n .ltoreq. 10) The Journal of Physical Chemistry. 94: 5471-5477. DOI: 10.1021/J100377A010  0.265
2003 Siegbahn PEM. Quantum chemical studies of redox-active enzymes Faraday Discussions. 124: 289-296. PMID 14527221  0.263
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  0.262
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  0.261
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  0.261
2023 Song YT, Li XC, Siegbahn PEM. Is There a Different Mechanism for Water Oxidation in Higher Plants? The Journal of Physical Chemistry. B. PMID 37467375 DOI: 10.1021/acs.jpcb.3c03029  0.261
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  0.261
2017 Siegbahn PEM. Nucleophilic water attack is not a possible mechanism for O-O bond formation in photosystem II. Proceedings of the National Academy of Sciences of the United States of America. PMID 28438997 DOI: 10.1073/pnas.1617843114  0.26
2008 Siegbahn PEM. Theoretical studies of O-O bond formation in photosystem II Inorganic Chemistry. 47: 1779-1786. PMID 18330969 DOI: 10.1021/ic7012057  0.26
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  0.259
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  0.258
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  0.257
1988 Bauschlicher CW, Siegbahn P, Pettersson LGM. The atomic states of nickel Theoretical Chemistry Accounts. 74: 479-491. DOI: 10.1007/Bf00528018  0.257
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  0.256
1984 Baeckvall JE, Bjoerkman EE, Pettersson L, Siegbahn P. Reactivity of coordinated nucleophiles toward cis migration in (.pi.-olefin)palladium complexes Journal of the American Chemical Society. 106: 4369-4373. DOI: 10.1021/Ja00328A012  0.255
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  0.255
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  0.254
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  0.253
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  0.253
2022 Siegbahn PEM. Computational modeling of redox enzymes. Febs Letters. PMID 36254111 DOI: 10.1002/1873-3468.14512  0.253
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  0.252
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  0.252
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  0.251
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  0.251
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  0.25
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  0.25
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  0.249
2022 Siegbahn PEM. Energetics for CO Reduction by Molybdenum-Containing Formate Dehydrogenase. The Journal of Physical Chemistry. B. PMID 35192765 DOI: 10.1021/acs.jpcb.2c00151  0.247
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  0.246
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  0.245
2004 Lundberg M, Blomberg MR, Siegbahn PE. Oxyl radical required for o-o bond formation in synthetic Mn-catalyst. Inorganic Chemistry. 43: 264-74. PMID 14704076 DOI: 10.1021/ic0348188  0.244
2004 Lundberg M, Blomberg MR, Siegbahn PE. Oxyl radical required for o-o bond formation in synthetic Mn-catalyst. Inorganic Chemistry. 43: 264-74. PMID 14704076 DOI: 10.1021/ic0348188  0.244
1998 Siegbahn PEM, Crabtree RH, Nordlund P. Mechanism of methane monooxygenase - A structural and quantum chemical perspective Journal of Biological Inorganic Chemistry. 3: 314-317. DOI: 10.1007/S007750050238  0.244
2019 Siegbahn PE. Theoretical Model Studies of the Iron Dimer Complex of MMO and RNR. Inorganic Chemistry. 38: 2880-2889. PMID 11671034 DOI: 10.1021/IC981332W  0.243
1985 Bäckvall JE, Björkman EE, Pettersson L, Siegbahn P, Strich A. A theoretical study of the cyclopropane ring opening by palladium Journal of the American Chemical Society. 107: 7408-7412. DOI: 10.1021/Ja00311A031  0.24
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  0.237
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  0.236
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  0.235
2004 Siegbahn PE, Blomberg MR. Density functional theory of biologically relevant metal centers. Annual Review of Physical Chemistry. 50: 221-49. PMID 15012412 DOI: 10.1146/ANNUREV.PHYSCHEM.50.1.221  0.235
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  0.232
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  0.232
2023 Siegbahn PEM. How Protons Move in Enzymes─The Case of Nitrogenase. The Journal of Physical Chemistry. B. 127: 2156-2159. PMID 36862530 DOI: 10.1021/acs.jpcb.2c08567  0.232
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  0.232
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  0.232
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  0.232
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  0.231
2021 Siegbahn PEM. A quantum chemical approach for the mechanisms of redox-active metalloenzymes. Rsc Advances. 11: 3495-3508. PMID 35424322 DOI: 10.1039/d0ra10412d  0.231
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  0.231
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  0.23
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  0.229
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  0.229
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  0.228
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  0.227
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  0.227
2022 Wei WJ, Siegbahn PEM. A Mechanism for Nitrogenase Including Loss of a Sulfide. Chemistry (Weinheim An Der Bergstrasse, Germany). 28: e202103745. PMID 35098591 DOI: 10.1002/chem.202103745  0.226
1994 Siegbahn PEM, Blomberg MRA. Halide ligand effects on the oxidative addition reaction of methane and hydrogen to second row transition metal complexes Organometallics. 13: 354-363. DOI: 10.1021/OM00013A052  0.226
2019 Siegbahn PEM. The mechanism for nitrogenase including all steps. Physical Chemistry Chemical Physics : Pccp. 21: 15747-15759. PMID 31276128 DOI: 10.1039/c9cp02073j  0.225
2001 Blomberg M, Edeto T, Phichith D, Salih G, Siegbahn P, Tommos C. De novo proteins designed to study aromatic side-chain redox chemistry Science Access. 3. DOI: 10.1071/Sa0403708  0.225
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  0.222
2006 Siegbahn PE, Borowski T. Modeling enzymatic reactions involving transition metals. Accounts of Chemical Research. 39: 729-38. PMID 17042473 DOI: 10.1021/ar050123u  0.222
1997 Siegbahn PEM, Blomberg MRA, Crabtree RH. Hydrogen transfer in the presence of amino acid radicals Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 289-300. DOI: 10.1007/S002140050264  0.221
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  0.22
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  0.219
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  0.217
1994 Siegbahn PEM, Svensson M. Different Electronic Structure Requirements on Precursors and Transition States for the Oxidative Addition Reaction with Methane Journal of the American Chemical Society. 116: 10124-10128. DOI: 10.1021/JA00101A034  0.215
1995 Fowley LA, Lee JC, Crabtree RH, Siegbahn PE. Formation of organometallic exciplexes of the type [Hg(η2-arene)] in mercury photosensitized reactions of aromatic compounds Journal of Organometallic Chemistry. 504: 57-67. DOI: 10.1016/0022-328X(95)05613-T  0.215
1998 Burdeniuc J, Siegbahn PEM, Crabtree RH. Perfluoroalkane photodefluorination via mercury photosensitization: experimental and theoretical aspects New Journal of Chemistry. 22: 503-510. DOI: 10.1039/A709195H  0.214
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  0.214
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  0.214
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  0.214
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  0.213
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  0.213
2017 Siegbahn PEM. Is there computational support for an unprotonated carbon in the E4 state of nitrogenase? Journal of Computational Chemistry. PMID 29265384 DOI: 10.1002/jcc.25145  0.213
1995 Eriksson LA, Pettersson LGM, Siegbahn PEM, Wahlgren U. On the accuracy of gradient corrected density functional methods for transition metal complexes Journal of Chemical Physics. 102: 872-878. DOI: 10.1063/1.469202  0.213
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  0.213
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  0.212
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.  0.211
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  0.21
2020 Chen SL, Siegbahn PEM. Insights into the Chemical Reactivity in Acetyl-CoA Synthase. Inorganic Chemistry. PMID 33017144 DOI: 10.1021/acs.inorgchem.0c02139  0.209
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  0.209
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  0.209
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  0.209
2018 Siegbahn PEM. The S to S transition for water oxidation in PSII (photosystem II), revisited. Physical Chemistry Chemical Physics : Pccp. PMID 30152818 DOI: 10.1039/c8cp03720e  0.209
2008 Siegbahn PE. Mechanism and energy diagram for O-O bond formation in the oxygen-evolving complex in photosystem II. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 363: 1221-8; discussion 1. PMID 17971331 DOI: 10.1098/rstb.2007.2218  0.208
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  0.207
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  0.207
2014 Siegbahn PE, Blomberg MR. Energy Diagrams for Water Oxidation in Photosystem II Using Different Density Functionals. Journal of Chemical Theory and Computation. 10: 268-72. PMID 26579909 DOI: 10.1021/ct401039h  0.206
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  0.206
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  0.206
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  0.206
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.  0.206
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  0.205
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  0.205
1989 Langhoff SR, Bauschlicher CW, Pettersson LG, Siegbahn PE. Theoretical spectroscopic constants for the low-lying states of the oxides and sulfides of Mo and Tc Chemical Physics. 132: 49-57. DOI: 10.1016/0301-0104(89)80077-1  0.205
1994 Jensen VR, Ystenes M, Waernmark K, Aakermark B, Svennson M, Siegbahn PEM, Blomberg MRA. Strength of the metal-olefin bond in titanium complexes related to Ziegler-Natta catalysis. A theoretical model study of a square-pyramidal active center postulated to be found in titanium halide-based catalysts Organometallics. 13: 282-288. DOI: 10.1021/OM00013A041  0.204
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  0.204
1997 Musaev DG, Svensson M, Morokuma K, Strömberg S, Zetterberg K, Siegbahn PEM. Density Functional Study of the Mechanism of the Palladium(II)-Catalyzed Ethylene Polymerization Reaction Organometallics. 16: 1933-1945. DOI: 10.1021/Om961033J  0.204
2001 Siegbahn PEM, Blomberg MRA. Mechanisms for enzymatic reactions involving formation or cleavage of O-O bonds Theoretical and Computational Chemistry. 9: 95-143.  0.204
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  0.204
1998 Siegbahn PEM, Westerberg J, Svensson M, Crabtree RH. Nitrogen Fixation by Nitrogenases:  A Quantum Chemical Study The Journal of Physical Chemistry B. 102: 1615-1623. DOI: 10.1021/Jp972207T  0.204
2016 Siegbahn PE. Model calculations suggest that the central carbon in the FeMo-cofactor of nitrogenase becomes protonated in the process of nitrogen fixation. Journal of the American Chemical Society. PMID 27454704 DOI: 10.1021/jacs.6b03846  0.203
1993 Siegbahn PEM, Blomberg MRA, Svensson M. The effects of covalent ligands on the oxidative addition reaction between second-row transition-metal atoms and methane Journal of the American Chemical Society. 115: 4191-4200. DOI: 10.1021/JA00063A042  0.203
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  0.203
1999 Blomberg MRA, Siegbahn PEM. Ligands with radical character for high oxidation states in manganese and iron complexes Molecular Physics. 96: 571-581. DOI: 10.1080/00268979909482994  0.2
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  0.2
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  0.2
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  0.2
2023 Siegbahn PEM. The mechanism for N activation in the E - state of nitrogenase. Physical Chemistry Chemical Physics : Pccp. PMID 37622205 DOI: 10.1039/d3cp02851h  0.199
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  0.199
2024 Siegbahn PEM. Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase. The Journal of Physical Chemistry. B. 128: 985-989. PMID 38237063 DOI: 10.1021/acs.jpcb.3c07675  0.197
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  0.197
2006 Siegbahn PE. O-O bond formation in the S(4) state of the oxygen-evolving complex in photosystem II. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 9217-27. PMID 17029313 DOI: 10.1002/chem.200600774  0.197
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  0.197
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  0.197
2018 Siegbahn PEM. A Major Structural Change of the Homocitrate Ligand of Probable Importance for the Nitrogenase Mechanism. Inorganic Chemistry. PMID 29303565 DOI: 10.1021/acs.inorgchem.7b02493  0.195
2003 Siegbahn PEM. Mechanisms of metalloenzymes studied by quantum chemical methods Quarterly Reviews of Biophysics. 36: 91-145. PMID 12643044 DOI: 10.1017/S0033583502003827  0.195
2020 Siegbahn PEM, Liao R. The Energetics of Hydrogen Molecule Oxidation in NiFe-hydrogenase Acs Catalysis. 10: 5603-5613. DOI: 10.1021/acscatal.0c00396  0.194
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  0.194
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  0.194
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  0.194
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  0.193
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  0.193
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  0.193
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  0.192
2017 Siegbahn PEM, Li X. Cluster size convergence for the energetics of the oxygen evolving complex in PSII. Journal of Computational Chemistry. PMID 28667689 DOI: 10.1002/jcc.24863  0.192
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  0.192
1977 Niblaeus KS, O. Roos B, Siegbahn PE. Theoretical studies on the stability of the H3O radical based on ab initio UHF-CI calculations Chemical Physics. 25: 207-213. DOI: 10.1016/0301-0104(77)87077-8  0.191
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  0.191
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  0.19
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  0.19
1993 Siegbahn PEM, Blomberg MRA, Svensson M. Theoretical study of the activation of the oxygen-hydrogen bond in water by second-row transition-metal atoms The Journal of Physical Chemistry. 97: 2564-2570. DOI: 10.1021/J100113A017  0.189
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  0.189
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  0.188
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  0.187
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  0.187
1985 Siegbahn PE. Multireference CCI calculations on the bond distance and dissociation energies of methane Chemical Physics Letters. 119: 515-522. DOI: 10.1016/0009-2614(85)85380-X  0.186
1976 Green S, Schor H, Siegbahn P, Thaddeus P. Theoretical investigation of protonated carbon dioxide Chemical Physics. 17: 479-485. DOI: 10.1016/S0301-0104(76)80011-0  0.186
1993 Siegbahn PE. A comparison of the bonding in the second-row transition-metal oxides and carbenes Chemical Physics Letters. 201: 15-23. DOI: 10.1016/0009-2614(93)85026-K  0.185
1987 LINDBERG P, NOREUS D, BLOMBERG MRA, SIEGBAHN PEM. ChemInform Abstract: Transition Metal-Hydrogen Complexes in the Mg2NiH4 and Mg2FeH6 Crystals Described by Quantum Chemical Calculations Cheminform. 18. DOI: 10.1002/CHIN.198703001  0.184
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  0.183
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  0.183
1978 Karlström G, Jönsson B, Roos BO, Siegbahn PEM. A critical study of basis set effects and the use of approximate natural orbitals in SCF-CI calculations of molecular geometries and heats of reaction Theoretical Chemistry Accounts. 48: 59-74. DOI: 10.1007/Bf00550241  0.183
2020 Wei WJ, Siegbahn PEM. The active E4 structure of nitrogenase studied with different DFT functionals. Journal of Computational Chemistry. PMID 33051882 DOI: 10.1002/jcc.26435  0.183
1994 Siegbahn PEM. Oxidative Addition of Methane to Rhodium(I) and Ruthenium(II) Complexes of Particular Interest Organometallics. 13: 2833-2842. DOI: 10.1021/OM00019A045  0.182
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  0.182
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  0.182
2021 Siegbahn PEM. A quantum chemical approach for the mechanisms of redox-active metalloenzymes Rsc Advances. 11: 3495-3508. DOI: 10.1039/D0RA10412D  0.182
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  0.182
1995 Siegbahn PE. Lone-pair ligand effects on the oxidative addition of methane to second-row transition metal complexes Journal of Organometallic Chemistry. 491: 231-245. DOI: 10.1016/0022-328X(94)05238-7  0.181
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  0.18
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  0.179
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  0.178
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  0.177
1970 Gelius U, Roos B, Siegbahn P. Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules Chemical Physics Letters. 4: 471-475. DOI: 10.1016/0009-2614(70)85018-7  0.177
1983 BLOMBERG MRA, BRANDEMARK U, SIEGBAHN PEM. ChemInform Abstract: THEORETICAL INVESTIGATION OF THE ELIMINATION AND ADDITION REACTIONS OF METHANE AND ETHANE WITH NICKEL Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198347273  0.177
1999 George P, Siegbahn PEM, Glusker JP, Bock CW. The Dehydration Step in the Enzyme-Coenzyme-B12 Catalyzed Diol Dehydrase Reaction of 1,2-Dihydroxyethane Utilizing a Hydrogen-Bonded Carboxylic Acid Group as an Additional Cofactor:  A Computational Study The Journal of Physical Chemistry B. 103: 7531-7541. DOI: 10.1021/JP9912962  0.177
2023 Siegbahn PEM. Can the E state in nitrogenase tell if there is an activation process prior to catalysis? Physical Chemistry Chemical Physics : Pccp. 25: 3702-3706. PMID 36655689 DOI: 10.1039/d2cp05642a  0.176
1985 Siegbahn PEM. An investigation of NO3 as a possible intermediate in the oxidation of nitric oxide Journal of Computational Chemistry. 6: 182-188. DOI: 10.1002/JCC.540060305  0.175
1987 Dedieu A, Sakaki S, Strich A, Siegbahn PEM. A theoretical study of co insertion reactions: an assessment of electron correlation effects Chemical Physics Letters. 133: 317-323. DOI: 10.1016/0009-2614(87)87075-6  0.175
2012 Blomberg MR, Siegbahn PE. Proton pumping in cytochrome c oxidase — An explicit gating mechanism based on experimental information, electrostatic considerations and QM calculations Biochimica Et Biophysica Acta (Bba) - Bioenergetics. 1817: S105. DOI: 10.1016/J.BBABIO.2012.06.284  0.175
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  0.175
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  0.174
1983 Larsson M, Siegbahn PEM. The radiative lifetime of the A1Π state of CH+ calculated from long CAS SCF expansions Chemical Physics. 76: 175-184. DOI: 10.1016/0301-0104(83)85030-7  0.173
1983 Blomberg MRA, Brandemark U, Siegbahn PEM. Theoretical investigation of the elimination and addition reactions of methane and ethane with nickel Journal of the American Chemical Society. 105: 5557-5563. DOI: 10.1021/JA00355A005  0.173
1997 Jedlicka B, Crabtree RH, Siegbahn PEM. Origin of Solvent Acceleration in Organolithium Metal−Halogen Exchange Reactions Organometallics. 16: 6021-6023. DOI: 10.1021/Om9705721  0.172
2008 Siegbahn PEM. Theoretical studies of O-O bond formation in photosystem II Inorganic Chemistry. 47: 1779-1786. PMID 18330969 DOI: 10.1021/ic7012057  0.172
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  0.17
2024 Siegbahn PEM, Wei WJ. The energetics of N reduction by vanadium containing nitrogenase. Physical Chemistry Chemical Physics : Pccp. 26: 1684-1695. PMID 38126534 DOI: 10.1039/d3cp04698b  0.169
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  0.169
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  0.169
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  0.168
2012 Siegbahn PEM. Theoretical studies of O-O and H-H bond formation in enzymes Rsc Energy and Environment Series. 2012: 387-407.  0.168
2012 Siegbahn PEM. Theoretical studies of O-O and H-H bond formation in enzymes Rsc Energy and Environment Series. 2012: 387-407.  0.168
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.  0.167
1992 Wilhelmsson U, Siegbahn PEM, Schinke R. A three‐dimensional potential energy surface for the reaction N+(3P)+H2(1 Σ+g) ⇔ NH+ (X 2Π)+H(2S) Journal of Chemical Physics. 96: 8202-8211. DOI: 10.1063/1.462325  0.166
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  0.165
1999 Wirstam M, Blomberg MRA, Siegbahn PEM. Reaction Mechanism of Compound I Formation in Heme Peroxidases:  A Density Functional Theory Study Journal of the American Chemical Society. 121: 10178-10185. DOI: 10.1021/JA991997C  0.165
1985 Wiest R, Strich A, Demuynck J, Bénard M, Siegbahn PEM. Single excitations on multideterminantal CI wavefunctions: A treatment of the left-right correlation in multiple metal-metal bonds. Application to Cr2H6 Chemical Physics Letters. 122: 453-458. DOI: 10.1016/0009-2614(85)87245-6  0.164
2021 Liao R, Zhang J, Lin Z, Siegbahn PE. Antiferromagnetically coupled [Fe8S9] cluster catalyzed acetylene reduction in a nitrogenase-like enzyme DCCPCh: Insights from QM/MM calculations Journal of Catalysis. 398: 67-75. DOI: 10.1016/J.JCAT.2021.04.009  0.164
1993 Siegbahn PEM. The olefin insertion reaction into a metal-hydrogen bond for second-row transition-metal atoms, including the effects of covalent ligands Journal of the American Chemical Society. 115: 5803-5812. DOI: 10.1021/JA00066A054  0.164
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  0.163
2001 Siegbahn PEM. Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes Journal of Computational Chemistry. 22: 1634-1645. DOI: 10.1002/jcc.1119  0.162
2001 Siegbahn PEM. A quantum chemical study of the mechanism of manganese catalase Theoretical Chemistry Accounts. 105: 197-206. DOI: 10.1007/s002140000194  0.162
1983 Partridge H, Bauschlicher CW, Siegbahn PE. Theoretical study of the litium dimer and its anion Chemical Physics Letters. 97: 198-203. DOI: 10.1016/0009-2614(83)85016-7  0.162
1994 Boussard PJ, Siegbahn PE, Svensson M. The interaction of ammonia, carbonyl, ethylene and water with the copper and silver dimers Chemical Physics Letters. 231: 337-344. DOI: 10.1016/0009-2614(94)01266-0  0.162
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  0.161
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  0.161
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.  0.161
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  0.16
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  0.16
2008 Johansson AJ, Blomberg MR, Siegbahn PE. 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. The Journal of Chemical Physics. 129: 154301. PMID 19045187 DOI: 10.1063/1.2991180  0.159
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  0.159
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  0.159
1983 Bauschlicher CW, Walch SP, Siegbahn PEM. On the nature of the bonding in Cu2—an ab initio viewpoint The Journal of Chemical Physics. 78: 3347-3348. DOI: 10.1063/1.445208  0.159
1993 Siegbahn PE. The Ziegler—Natta olefin insertion reaction into a metal—alkyl bond for second-row transition metal atoms Chemical Physics Letters. 205: 290-300. DOI: 10.1016/0009-2614(93)89245-D  0.159
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.  0.158
1986 Lindberg P, Noréus D, Blomberg MRA, Siegbahn PEM. Transition metal–hydrogen complexes in the Mg2NiH4 and Mg2FeH6 crystals described by quantum chemical calculations The Journal of Chemical Physics. 85: 4530-4537. DOI: 10.1063/1.451774  0.156
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  0.156
1975 Goscinski O, Hehenberger M, Roos B, Siegbahn P. Transition operators for molecular ΔESCF calculations: Ionization in water and furan Chemical Physics Letters. 33: 427-431. DOI: 10.1016/0009-2614(75)85745-9  0.155
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  0.155
2012 Chen S, Blomberg MRA, Siegbahn PEM. Corrigendum: How Is Methane Formed and Oxidized Reversibly When Catalyzed by Ni-Containing Methyl-Coenzyme M Reductase? Chemistry - a European Journal. 18: 12171-12171. DOI: 10.1002/chem.201203134  0.155
1998 Siegbahn PEM. Theoretical Study of the Substrate Mechanism of Ribonucleotide Reductase Journal of the American Chemical Society. 120: 8417-8429. DOI: 10.1021/JA9736065  0.155
2010 Siegbahn PEM, Blomberg MRA. Bond-dissociation using hybrid DFT International Journal of Quantum Chemistry. 110: 317-322. DOI: 10.1002/qua.22204  0.155
2010 Siegbahn PEM, Blomberg MRA. Bond-dissociation using hybrid DFT International Journal of Quantum Chemistry. 110: 317-322. DOI: 10.1002/qua.22204  0.155
1993 Blomberg MRA, Siegbahn PEM, Svensson M. Theoretical study of the activation of the nitrogen-hydrogen bond in ammonia by second row transition metal atoms Inorganic Chemistry. 32: 4218-4225. DOI: 10.1021/IC00072A012  0.154
1992 Blomberg MRA, Siegbahn PEM, Svensson M. Mechanisms for the reactions between methane and the neutral transition metal atoms from yttrium to palladium Journal of the American Chemical Society. 114: 6095-6102. DOI: 10.1021/JA00041A030  0.152
1983 Hunziker HE, Kneppe H, McLean AD, Siegbahn P, Wendt HR. Visible electronic absorption spectrum of vinyl radical Canadian Journal of Chemistry. 61: 993-995. DOI: 10.1139/V83-175  0.151
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  0.151
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  0.151
1993 Akesson R, Pettersson LGM, Sandstroem M, Siegbahn PEM, Wahlgren U. Theoretical study of water-exchange reactions for the divalent ions of the first transition period The Journal of Physical Chemistry. 97: 3765-3774. DOI: 10.1021/J100117A023  0.151
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  0.15
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  0.15
1996 Fowley LA, Lee JC, Crabtree RH, Siegbahn PEM. Consequences of the Formation of an Organometallic Exciplex [Hg(η2-arene)] in Mercury-Photosensitized Reactions of Arenes:  C−C, C−O, and C−N Bond Cleavage Organometallics. 15: 1157-1165. DOI: 10.1021/Om9507033  0.149
1981 SIEGBAHN PEM. ChemInform Abstract: LARGE SCALE CONTRACTED MC-CI CALCULATIONS ON ACETYLENE AND ITS DISSOCIATION INTO TWO METHYLIDYNE(2Π) RADICALS Chemischer Informationsdienst. 12. DOI: 10.1002/CHIN.198148063  0.149
1985 Asplund L, Gelius U, Hedman S, Helenelund K, Siegbahn K, Siegbahn PEM. Vibrational structure and lifetime broadening in core-ionised methane Journal of Physics B. 18: 1569-1579. DOI: 10.1088/0022-3700/18/8/014  0.149
1988 Blomberg MRA, Lebrilla CB, Siegbahn PEM. The binding of carbonyl to a single palladium atom and to a palladium dimer Chemical Physics Letters. 150: 522-528. DOI: 10.1016/0009-2614(88)87241-5  0.149
1984 Brandemark U, Siegbahn PEM. Dissociation of diimide Theoretica Chimica Acta. 66: 217-232. DOI: 10.1007/BF00549671  0.147
1989 Blomberg MRA, Schuele J, Siegbahn PEM. Ligand effects on metal-R bonding, where R is hydrogen or alkyl. A quantum chemical study Journal of the American Chemical Society. 111: 6156-6163. DOI: 10.1021/JA00198A027  0.147
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  0.147
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  0.147
1998 Siegbahn PE, Blomberg MR, Pavlov M. A comparison of electron transfer in ribonucleotide reductase and the bacterial photosynthetic reaction center Chemical Physics Letters. 292: 421-430. DOI: 10.1016/S0009-2614(98)00688-5  0.146
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  0.146
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  0.146
1994 Siegbahn PE. Halide ligand effects on olefin insertion into metal-hydrogen bonds for second row transition metal complexes Journal of Organometallic Chemistry. 478: 83-93. DOI: 10.1016/0022-328X(94)88160-X  0.145
1993 Siegbahn PEM, Blomberg MRA, Svensson M. A theoretical study of the activation of the carbon-hydrogen bond in ethylene by second-row transition-metal atoms Journal of the American Chemical Society. 115: 1952-1958. DOI: 10.1021/JA00058A048  0.145
1984 LENGSFIELD BHI, SIEGBAHN PEM, LIU B. ChemInform Abstract: AB INITIO ASSIGNMENT OF THE UV SPECTRA OF THE ETHYL, ISOPROPYL, AND TERT-BUTYL RADICALS Chemischer Informationsdienst. 15. DOI: 10.1002/CHIN.198446042  0.145
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  0.144
1995 Siegbahn PEM, Svensson M, Crabtree RH. A Theoretical Study of Mercury Photosensitized Reactions Journal of the American Chemical Society. 117: 6758-6765. DOI: 10.1021/Ja00130A016  0.144
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  0.144
1998 Yi SS, Blomberg MRA, Siegbahn PEM, Weisshaar JC. Statistical modeling of gas-phase organometallic reactions based on density functional theory: Ni+ + C3H8 Journal of Physical Chemistry A. 102: 395-411. DOI: 10.1021/Jp972674A  0.142
1986 Blomberg MR, Brandemark UB, Siegbahn PE. The binding in neutral transition metal-water complexes Chemical Physics Letters. 126: 317-324. DOI: 10.1016/S0009-2614(86)80091-4  0.141
2003 Bassan A, Blomberg MR, Siegbahn PE. Theoretical studies of oxygen activation by non-heme iron enzymes Journal of Inorganic Biochemistry. 96: 62. DOI: 10.1016/S0162-0134(03)80510-X  0.14
1987 Panas I, Siegbahn P, Wahlgren U. Model studies of the chemisorption of hydrogen and oxygen on nickel surfaces. I. The design of a one-electron effective core potential which includes 3d relaxation effects Chemical Physics. 112: 325-337. DOI: 10.1016/0301-0104(87)85101-7  0.138
1988 BOWEN-JENKINS P, PETTERSSON LGM, SIEGBAHN P, ALMLOEF J, TAYLOR PR. ChemInform Abstract: The Bond Distance in Methane Cheminform. 19. DOI: 10.1002/CHIN.198838068  0.137
2010 SIEGBAHN PEM. ChemInform Abstract: Comparative Study of the Bond Strengths of the Second Row Transition Metal Hydrides, Fluorides, and Chlorides. Cheminform. 24: no-no. DOI: 10.1002/CHIN.199347004  0.137
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  0.137
1984 Lengsfield BH, Siegbahn PEM, Liu B. Ab initio assignment of the UV spectra of the ethyl, isopropyl, and t‐butyl radicals The Journal of Chemical Physics. 81: 710-716. DOI: 10.1063/1.447754  0.136
1996 Siegbahn PEM. Models for the description of the H3O+ and OH? ions in water Journal of Computational Chemistry. 17: 1099-1107. DOI: 10.1002/(SICI)1096-987X(19960715)17:9<1099::AID-JCC2>3.0.CO;2-N  0.135
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  0.135
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  0.134
1984 Mathisen KB, Siegbahn PE. CAS SCF and contracted CI calculations on the HO3 radical Chemical Physics. 90: 225-230. DOI: 10.1016/0301-0104(84)85321-5  0.134
2010 CRABTREE RH, SIEGBAHN PEM, EISENSTEIN O, RHEINGOLD AL, KOETZLE TF. ChemInform Abstract: A New Intermolecular Interaction: Unconventional Hydrogen Bonds with Element-Hydride Bonds as Proton Acceptor Cheminform. 27: no-no. DOI: 10.1002/CHIN.199644250  0.134
1993 Siegbahn PEM. A comparative study of the bond strengths of the second row transition metal hydrides, fluorides, and chlorides Theoretica Chimica Acta. 86: 219-228. DOI: 10.1007/BF01130818  0.133
1999 Klooster WT, Koetzle TF, Siegbahn PEM, Richardson TB, Crabtree RH. Study of the N-H···H-B dihydrogen bond including the crystal structure of BH3NH3 by neutron diffraction Journal of the American Chemical Society. 121: 6337-6343. DOI: 10.1021/Ja9825332  0.133
1985 Blomberg MRA, Brandemark UB, Siegbahn PEM, Mathisen KB, Karlstroem G. Interaction between nickel and the ligand groups carbonyl, water, and phosphine The Journal of Physical Chemistry. 89: 2171-2180. DOI: 10.1021/J100257A008  0.132
1973 Dejardin P, Kochanski E, Veillard A, Roos B, Siegbahn P. MC-SCF and CI calculations for the ammonia molecule The Journal of Chemical Physics. 59: 5546-5553.  0.132
1990 B�rve KJ, Siegbahn PEM. A note on the electronic structure of O 2 ? Theoretica Chimica Acta. 77: 409-413. DOI: 10.1007/BF01374531  0.132
1987 Veillard A, Strich A, Daniel C, Siegbahn PEM. A CAS SCF CCI study of the lowest excited states of HMn(CO)5 and Fe(CO)5 Chemical Physics Letters. 141: 329-333. DOI: 10.1016/0009-2614(87)85033-9  0.132
1996 Crabtree RH, Siegbahn PE, Eisenstein O, Rheingold AL, Koetzle TF. A new intermolecular interaction: unconventional hydrogen bonds with element-hydride bonds as proton acceptor. Accounts of Chemical Research. 29: 348-54. PMID 19904922 DOI: 10.1021/Ar950150S  0.131
1994 Siegbahn PEM. The activation of the C-H bond in acetylene by second row transition metal atoms Theoretica Chimica Acta. 87: 277-292. DOI: 10.1007/BF01113384  0.131
1996 Siegbahn PEM. Two, Three, and Four Water Chain Models for the Nucleophilic Addition Step in the Wacker Process The Journal of Physical Chemistry. 100: 14672-14680. DOI: 10.1021/JP961327I  0.13
2010 AKESSON R, PETTERSSON LGM, SANDSTROEM M, SIEGBAHN PEM, WAHLGREN U. ChemInform Abstract: Theoretical ab initio SCF Study of Binding Energies and Ligand-Field Effects for the Hexahydrated Divalent Ions of the First-Row Transition Metals Cheminform. 24: no-no. DOI: 10.1002/CHIN.199315001  0.129
2015 Blomberg MR, Siegbahn PE. How cytochrome c oxidase can pump four protons per oxygen molecule at high electrochemical gradient. Biochimica Et Biophysica Acta. 1847: 364-76. PMID 25529353 DOI: 10.1016/j.bbabio.2014.12.005  0.129
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  0.129
1985 Pettersson LGM, Siegbahn PEM. The effect of 3d shell back bonding on the binding of chlorine containing molecules The Journal of Chemical Physics. 83: 3538-3546. DOI: 10.1063/1.449159  0.129
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  0.128
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  0.128
1981 Siegbahn PEM. Large scale contracted MC–CI calculations on acetylene and its dissociation into two CH(2Π) radicals The Journal of Chemical Physics. 75: 2314-2320. DOI: 10.1063/1.442294  0.128
1987 BAUSCHLICHER CWJ, PETTERSSON LGM, SIEGBAHN PEM. ChemInform Abstract: The Bonding in FeN2, FeCO, and Fe2N2: Model Systems for Side-on Bonding of CO and N2 Cheminform. 18. DOI: 10.1002/CHIN.198747003  0.126
1992 Aakesson R, Pettersson LGM, Sandstroem M, Siegbahn PEM, Wahlgren U. Theoretical ab initio SCF study of binding energies and ligand-field effects for the hexahydrated divalent ions of the first-row transition metals The Journal of Physical Chemistry. 96: 10773-10779. DOI: 10.1021/J100205A034  0.126
1994 Blomberg MRA, Siegbahn PEM, Svensson M. Reaction of Second-Row Transition-Metal Cations with Methane The Journal of Physical Chemistry. 98: 2062-2071. DOI: 10.1021/J100059A014  0.126
1993 Blomberg MRA, Siegbahn PEM. Bridge bonding of nitrogen to dinuclear transition metal systems Journal of the American Chemical Society. 115: 6908-6915. DOI: 10.1021/JA00068A058  0.126
2000 Himo F, Siegbahn PEM. Very stable ribonucleotide substrate radical relevant for class I ribonucleotide reductase Journal of Physical Chemistry B. 104: 7502-7509.  0.126
1991 Svensson M, Blomberg MRA, Siegbahn PEM. Reaction of second-row transition-metal atoms with methane Journal of the American Chemical Society. 113: 7076-7077. DOI: 10.1021/JA00018A077  0.125
1992 Pettersson L, Siegbahn P, Broström L, Mannervik S, Larsson M. Theoretical potential curves for the A 2Π and X 2Σ+ states of NO2+ and an experimental search for the A–X transition Chemical Physics Letters. 191: 279-286. DOI: 10.1016/0009-2614(92)85301-P  0.125
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  0.124
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  0.124
1974 Kowalewski J, Roos B, Siegbahn P, Vestin R. Large configuration interaction calculations of nuclear spin—spin coupling constants. I. HD molecule Chemical Physics. 3: 70-77. DOI: 10.1016/0301-0104(74)80076-5  0.124
1987 BLOMBERG MRA, SIEGBAHN PEM, BAECKVALL J. ChemInform Abstract: Theoretical Study of the Cyclopropane Ring Opening by Palladium(II) Complexes. Cheminform. 18. DOI: 10.1002/CHIN.198746082  0.124
1988 Panas I, Siegbahn P. A theoretical study of the peroxo and superoxo forms of molecular oxygen on metal surfaces Chemical Physics Letters. 153: 458-464. DOI: 10.1016/0009-2614(88)85243-6  0.124
1991 Nygren MA, Siegbahn PEM, Jin C, Guo T, Smalley RE. Electronic shell closings in metal cluster plus adsorbate systems: Cu+7CO and Cu+17CO Journal of Chemical Physics. 95: 6181-6184. DOI: 10.1063/1.461588  0.123
2000 Siegbahn PEM, Blomberg MRA. Transition-Metal Systems in Biochemistry Studied by High-Accuracy Quantum Chemical Methods Chemical Reviews. 100: 421-437.  0.123
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  0.122
1978 Siegbahn PE. Multiple substitution effects in configuration interaction calculations Chemical Physics Letters. 55: 386-394. DOI: 10.1016/0009-2614(78)87046-8  0.122
1987 Bauschlicher CW, Pettersson LGM, Siegbahn PEM. The bonding in FeN2, FeCO, and Fe2N2: Model systems for side‐on bonding of CO and N2 The Journal of Chemical Physics. 87: 2129-2137. DOI: 10.1063/1.453137  0.122
2015 Blomberg MR, Siegbahn PE. Protonation of the binuclear active site in cytochrome c oxidase decreases the reduction potential of CuB. Biochimica Et Biophysica Acta. 1847: 1173-80. PMID 26072193 DOI: 10.1016/j.bbabio.2015.06.008  0.121
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  0.121
1990 Antonsson H, Nilsson A, Mårtensson N, Panas I, Siegbahn PEM. Vibrational Motion And Geometrical Structure In Adsorbed Co Studied By Core Level Photoelectron-Spectroscopy Journal of Electron Spectroscopy and Related Phenomena. 54: 601-613. DOI: 10.1016/0368-2048(90)80252-6  0.121
2010 BLOMBERG MRA, SIEGBAHN PEM, LEE TJ, RENDELL AP, RICE JE. ChemInform Abstract: Binding Energies and Bond Distances of Ni(CO)x, x = 1-4: An Application of Coupled-Cluster Theory. Cheminform. 23: no-no. DOI: 10.1002/CHIN.199207228  0.121
2011 Robb M, Siegbahn P, Lindh R. Foreword International Journal of Quantum Chemistry. 111: 3255. DOI: 10.1002/qua.23105  0.12
1985 Luethi HP, Siegbahn PEM, Almloef J. The effect of electron correlation on the metal-ligand interaction in iron pentacarbonyl (Fe(CO)5) The Journal of Physical Chemistry. 89: 2156-2161. DOI: 10.1021/J100257A006  0.119
1987 Blomberg MRA, Siegbahn PEM, Baeckvall JE. Theoretical study of cyclopropane ring opening by palladium(II) complexes Journal of the American Chemical Society. 109: 4450-4456. DOI: 10.1021/JA00249A004  0.119
2010 CARROLL JJ, HAUG KL, WEISSHAAR JC, BLOMBERG MRA, SIEGBAHN PEM, SVENSSON M. ChemInform Abstract: Gas Phase Reactions of Second-Row Transition Metal Atoms with Small Hydrocarbons: Experiment and Theory. Cheminform. 27: no-no. DOI: 10.1002/CHIN.199604207  0.118
1986 Larsson M, Siegbahn PEM. Erratum: A theoretical study of the radiative lifetime of the CH A 2Δ state [J. Chem. Phys. 79, 2270 (1983)] The Journal of Chemical Physics. 85: 4208-4208. DOI: 10.1063/1.451869  0.118
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  0.118
1995 Carroll JJ, Weisshaar JC, Siegbahn PEM, Wittborn CAM, Blomberg MRA. Experimental and theoretical study of the gas phase reactions between small linear alkanes and the platinum and iridium atoms Journal of Physical Chemistry. 99: 14388-14396. DOI: 10.1021/J100039A028  0.118
1997 Wittborn AMC, Costas M, Blomberg MRA, Siegbahn PEM. The C–H activation reaction of methane for all transition metal atoms from the three transition rows The Journal of Chemical Physics. 107: 4318-4328. DOI: 10.1063/1.474772  0.117
1991 Blomberg MRA, Siegbahn PEM, Svensson M. Atomic rhodium and niobium insertion into the carbon-hydrogen bond of methane The Journal of Physical Chemistry. 95: 4313-4318. DOI: 10.1021/J100164A026  0.117
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  0.117
1988 Panas I, Siegbahn P, Wahlgren U. Model studies of the chemisorption of hydrogen and oxygen on nickel surfaces Theoretica Chimica Acta. 74: 167-184. DOI: 10.1007/BF00527141  0.117
1995 Siegbahn PEM. Trends of Metal-Carbon Bond Strengths in Transition Metal Complexes The Journal of Physical Chemistry. 99: 12723-12729. DOI: 10.1021/J100034A007  0.116
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  0.116
1993 Blomberg MRA, Karlsson CAM, Siegbahn PEM. Carbonyl insertion into metal-hydrogen and metal-methyl bonds for second-row transition metal atoms The Journal of Physical Chemistry. 97: 9341-9350. DOI: 10.1021/J100139A015  0.116
1993 Hermann K, Witko M, Pettersson LGM, Siegbahn P. Binding of radical species to surfaces: Cluster models for OH on Cu(111) The Journal of Chemical Physics. 99: 610-619. DOI: 10.1063/1.465733  0.115
1995 Carroll JJ, Haug KL, Weisshaar JC, Blomberg MRA, Siegbahn PEM, Svensson M. Gas phase reactions of second-row transition metal atoms with small hydrocarbons: Experiment and theory Journal of Physical Chemistry. 99: 13955-13969. DOI: 10.1021/J100038A030  0.115
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  0.115
1992 Blomberg MRA, Siegbahn PEM, Svensson M. A theoretical study of the reactivity of palladium clusters with methane The Journal of Physical Chemistry. 96: 5783-5789. DOI: 10.1021/J100193A024  0.114
1994 Siegbahn PEM. The bonding in second row transition metal dihydrides, difluorides and dichlorides Theoretica Chimica Acta. 87: 441-452. DOI: 10.1007/BF01127807  0.113
1984 BRANDEMARK UB, BLOMBERG MRA, PETTERSSON LGM, SIEGBAHN PEM. ChemInform Abstract: THEORETICAL INVESTIGATION OF THE ADDITION OF MOLECULAR HYDROGEN TO PALLADIUM AND DIAQUAPALLADIUM ((H2O)2PD) Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198452032  0.113
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  0.113
1994 Wahlgren U, Siegbahn PEM. On the use of smalld-spaces in SCF and CI calculations on transition metals Theoretica Chimica Acta. 87: 267-275. DOI: 10.1007/BF01113383  0.113
1982 Bauschlicher CW, Walch SP, Siegbahn PEM. On the nature of the bonding in Cu2 The Journal of Chemical Physics. 76: 6015-6017. DOI: 10.1063/1.442955  0.112
2011 Siegbahn P, lindh R. Björn O. Roos: 1937-2010 mentor, colleague, innovator International Journal of Quantum Chemistry. DOI: 10.1002/qua.23104  0.112
1982 Larsson M, Blomberg MR, Siegbahn PE. Theoretical and experimental studies of a new predissociation in theA2Δ state of CCl Molecular Physics. 46: 365-382. DOI: 10.1080/00268978200101281  0.112
1992 Siegbahn PEM, Blomberg MRA. Theoretical study of the activation of carbon-carbon bonds by transition metal atoms Journal of the American Chemical Society. 114: 10548-10556. DOI: 10.1021/JA00052A059  0.111
1996 SIEGBAHN PEM. Solvent effects on the relative stability of the PdCl2(H2O)n and PdHCl(H2O)n cis and trans isomers Molecular Physics. 89: 279-296. DOI: 10.1080/002689796174137  0.111
1984 Brandemark U, Siegbahn PEM. The reactions between negative hydrogen ions and silane Theoretica Chimica Acta. 66: 233-243. DOI: 10.1007/BF00549672  0.111
1992 Nygren MA, Siegbahn PEM, Wahlgren U, Aakeby H. Theoretical ionization energies and geometries for nickel (Nin 4 .ltoreq. n .ltoreq. 9) The Journal of Physical Chemistry. 96: 3633-3640. DOI: 10.1021/J100188A016  0.11
1984 Brandemark UB, Blomberg MRA, Pettersson LGM, Siegbahn PEM. Theoretical investigation of the addition of molecular hydrogen to palladium and diaquapalladium ((H2O)2Pd) The Journal of Physical Chemistry. 88: 4617-4621. DOI: 10.1021/J150664A035  0.109
1992 Blomberg MRA, Siegbahn PEM, Svensson M. Theoretical study of the binding of ethylene to second-row transition metal atoms The Journal of Physical Chemistry. 96: 9794-9800. DOI: 10.1021/J100203A040  0.109
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  0.109
1996 Blomberg MRA, Siegbahn PEM, Svensson M. Comparisons of results from parametrized configuration interaction (PCI‐80) and from hybrid density functional theory with experiments for first row transition metal compounds The Journal of Chemical Physics. 104: 9546-9554. DOI: 10.1063/1.471673  0.109
1985 Blomberg MRA, Siegbahn PEM, Strich A. A theoretical study of the interaction between nickel and oxygen Chemical Physics. 97: 287-301. DOI: 10.1016/0301-0104(85)87038-5  0.107
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  0.107
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  0.107
1983 Larsson M, Siegbahn PEM. A theoretical study of the radiative lifetime of the CH A 2Δ state The Journal of Chemical Physics. 79: 2270-2277. DOI: 10.1063/1.446077  0.106
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  0.106
1984 Siegbahn PEM. Current status of the multiconfiguration–configuration interaction (MC–CI) method as applied to molecules containing transition-metal atoms Faraday Symp. Chem. Soc.. 19: 97-107. DOI: 10.1039/FS9841900097  0.104
1986 Siegbahn PEM, Brandemark UB. Orientational preference of two ethylene ligands bound to a nickel atom Theoretica Chimica Acta. 69: 119-133. DOI: 10.1007/BF00527684  0.104
1997 Blomberg MRA, Siegbahn PEM. A comparative study of high-spin manganese and iron complexes Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 72-80. DOI: 10.1007/S002140050239  0.104
1980 Siegbahn PEM. Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations The Journal of Chemical Physics. 72: 1647-1656. DOI: 10.1063/1.439365  0.102
2020 Zhang Y, Chen J, Siegbahn PEM, Liao R. Harnessing Noninnocent Porphyrin Ligand to Circumvent Fe-Hydride Formation in the Selective Fe-Catalyzed CO2 Reduction in Aqueous Solution Acs Catalysis. 10: 6332-6345. DOI: 10.1021/acscatal.0c00559  0.102
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