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1. Full Text Is there computational support for an unprotonated carbon in the E-4 state of nitrogenase?
by Siegbahn, Per E. M
Journal of computational chemistry, ISSN 0192-8651, 05/2018, Volume 39, Issue 12, pp. 743 - 747
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology
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2. Full Text How cytochrome c oxidase can pump four protons per oxygen molecule at high electrochemical gradient
by Blomberg, Margareta R.A and Siegbahn, Per E.M
Biochimica et biophysica acta. Bioenergetics, ISSN 0005-2728, 03/2015, Volume 1847, Issue 3, pp. 364 - 376
Cytochrome c oxidase | Density functional theory | Proton pumping | Energy profile | Reduction potential | Protons | Catalytic Domain | Oxidation-Reduction | Proton Pumps - chemistry | Models, Molecular | Electron Transport Complex IV - chemistry | Iron - metabolism | Oxygen - metabolism | Proton Pumps - metabolism | Electron Transport Complex IV - metabolism | Models, Biological | Computer Simulation | Copper - metabolism | Oxygen - chemistry | Protein Conformation | Catalysis | Energy Transfer | Cytochrome c | Cytochrome oxidase | Density functionals | Chemical properties | Specific gravity | Heme
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3. Full Text An investigation of possible competing mechanisms for Ni-containing methyl-coenzyme M reductase
by Chen, Shi-Lu and Blomberg, Margareta R. A and Siegbahn, Per E. M
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2014, Volume 16, Issue 27, pp. 14029 - 14035
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Models, Chemical | Nickel - chemistry | Computer Simulation | Metalloporphyrins - chemistry | Models, Molecular | Substrate Specificity | Methane - chemistry | Enzyme Activation | Coenzymes - chemistry | Index Medicus | Methane | Reductases | Density functional theory | Affinity | Formations | Nickel | Acceptability | Crystal structure
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4. Full Text Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution
by Su, Xiao‐Jun and Gao, Meng and Jiao, Lei and Liao, Rong‐Zhen and Siegbahn, Per E. M and Cheng, Jin‐Pei and Zhang, Ming‐Tian
Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2015, Volume 54, Issue 16, pp. 4909 - 4914
OO coupling | copper | homogeneous catalysis | water oxidation | superoxide complexes | Copper | O-O coupling | Superoxide complexes | Homogeneous catalysis | Water oxidation | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Copper compounds | Oxidation-reduction reaction | Superoxide | Catalysis | Stability | BONDING | SOLUTIONS | LIGANDS | Aqueous solutions | Oxidation | Coordination compounds | JOINING | CATALYSTS | COPPER COMPOUNDS | MATHEMATICAL ANALYSIS | WATER
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5. Full Text Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release
by Siegbahn, Per E.M
Biochimica et biophysica acta. Bioenergetics, ISSN 0005-2728, 08/2013, Volume 1827, Issue 8-9, pp. 1003 - 1019
Transition states | Energy diagrams | Density functional theory | Photosystem II | O―O bond formation | Oxygen evolving complex | O—O bond formation | Protons | Models, Molecular | Oxidation-Reduction | Photosystem II Protein Complex - chemistry | Oxygen - chemistry | Water - chemistry
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6. Full Text Quantum Chemical Studies of Mechanisms for Metalloenzymes
by Blomberg, Margareta R. A and Borowski, Tomasz and Himo, Fahmi and Liao, Rong-Zhen and Siegbahn, Per E. M
Chemical reviews, ISSN 0009-2665, 04/2014, Volume 114, Issue 7, pp. 3601 - 3658
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Nitrogenase - metabolism | Oxidoreductases - metabolism | Nitrogenase - chemistry | Cytochrome P-450 Enzyme System - metabolism | Oxygenases - chemistry | Hydrogenase - chemistry | Oxidoreductases - chemistry | Photosystem II Protein Complex - metabolism | Coenzymes - metabolism | Cytochrome P-450 Enzyme System - chemistry | Hydrogenase - metabolism | Metalloproteins - metabolism | Quantum Theory | Metalloproteins - chemistry | Heme - chemistry | Oxygenases - metabolism | Photosystem II Protein Complex - chemistry | Coenzymes - chemistry | Research | Chemical properties | Quantum chemistry | Metalloenzymes | Enzymes | Biochemistry | Iron | Catalysis | Copper | Index Medicus
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7. Full Text Structures and Energetics for O2 Formation in Photosystem II
by Siegbahn, Per E. M
Accounts of chemical research, ISSN 0001-4842, 12/2009, Volume 42, Issue 12, pp. 1871 - 1880
Models, Chemical | Oxidation-Reduction | Calcium - metabolism | Water - metabolism | Models, Molecular | Crystallography, X-Ray | Manganese - chemistry | Calcium - chemistry | Oxygen - metabolism | Photosystem II Protein Complex - metabolism | Manganese - metabolism | Photosystem II Protein Complex - chemistry | Oxygen - chemistry | Water - chemistry | Index Medicus
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8. Full Text Computational Studies of [NiFe] and [FeFe] Hydrogenases
by Siegbahn, Per E. M and Tye, Jesse W and Hall, Michael B
Chemical reviews, ISSN 0009-2665, 10/2007, Volume 107, Issue 10, pp. 4414 - 4435
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Electric Power Supplies | Models, Chemical | Oxidation-Reduction | Computational Biology | Enzyme Inhibitors - pharmacology | Hydrogenase - chemistry | Iron-Sulfur Proteins - chemistry | Hydrogen - chemistry | Cyanides - metabolism | Hydrogenase - metabolism | Algorithms | Carbon Monoxide - pharmacology | Cyanides - chemistry | Iron-Sulfur Proteins - metabolism | Catalysis | Enzyme Activation | Binding Sites | Hydrogen - metabolism | Hydrogen-Ion Concentration | Oxidases | Analysis | Mechanical properties | Density functionals | Nickel compounds | Oxidation-reduction reaction | Chemical properties | Structure | Enzymes | Hydrogen bonds | Hydrogen | Chemical reactions | Mathematical models | Biochemistry | Index Medicus
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9. Full Text Water oxidation energy diagrams for photosystem II for different protonation states, and the effect of removing calcium
by Siegbahn, Per E. M
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2014, Volume 16, Issue 24, pp. 11893 - 11900
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Protons | Thermodynamics | Oxidation-Reduction | Photosystem II Protein Complex - chemistry | Water - chemistry | Models, Molecular | Calcium - chemistry | Index Medicus | Hydroxides | Calcium | Shells | Charge | Protonation | Ligands | Oxidation | Electrode potentials
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