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Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 4/2010, Volume 107, Issue 16, pp. 7225 - 7229
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2012, Volume 116, Issue 5, pp. 1475 - 1485
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 12/2009, Volume 42, Issue 12, pp. 1944 - 1953
The photoproduction of hydrogen from water and sunlight represents an attractive means of artificial energy conversion for a world still largely dependent on... 
BLUE DIMER | DIOXYGEN | O-O BOND | COUPLED ELECTRON-TRANSFER | WATER-OXIDATION CATALYST | PHOTOSYSTEM-II | STATE | METAL | LIGAND | CHEMISTRY, MULTIDISCIPLINARY | Ligands | Oxidation-reduction reaction | Ruthenium | Catalysis | Chemical properties | Analysis
Journal Article
BBA - Bioenergetics, ISSN 0005-2728, 08/2013, Volume 1827, Issue 8-9, pp. 1003 - 1019
The present status of DFT studies on water oxidation in photosystem II is described. It is argued that a full understanding of all steps is close. In each... 
Transition states | Energy diagrams | Density functional theory | Photosystem II | O―O bond formation | Oxygen evolving complex | O—O bond formation
Journal Article
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, ISSN 0005-2728, 08/2013, Volume 1827, Issue 8-9, pp. 1003 - 1019
The present status of DFT studies on water oxidation in photosystem Ills described. It is argued that a full understanding of all steps is close. In each... 
MN CLUSTER | BIOCHEMISTRY & MOLECULAR BIOLOGY | Energy diagrams | STRUCTURAL MODELS | Photosystem II | MANGANESE COMPLEX | MN4CA COMPLEX | Transition states | OXYGEN-EVOLVING COMPLEX | CHEMICAL CLUSTER APPROACH | ELECTRON-TRANSFER | BIOPHYSICS | Oxygen evolving complex | Density functional theory | S-2 STATE | OXIDIZING COMPLEX | CATALYTIC SITE | O-O bond formation
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2007, Volume 13, Issue 21, pp. 6073 - 6081
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 09/2019, Volume 58, Issue 38, pp. 13472 - 13478
Formation of the O−O bond is considered the critical step in oxidative water cleavage to produce dioxygen. High‐valent metal complexes with terminal oxo... 
iron | oxo ligands | nitrogen ligands | O−O activation | bioinorganic chemistry | Hydrogen | Heme | Catalysis | Oxygen | Biological evolution | Iron | Organic chemistry | Catalase | Peroxide | Peroxidase | Peroxides | Oxidation | Chemical evolution | Coupling | Coordination compounds | Metal complexes
Journal Article
Angewandte Chemie, ISSN 0044-8249, 09/2019, Volume 131, Issue 38, pp. 13606 - 13612
Formation of the O−O bond is considered the critical step in oxidative water cleavage to produce dioxygen. High‐valent metal complexes with terminal oxo... 
Stickstoffliganden | Oxoliganden | Bioanorganische Chemie | Eisen | O-O-Aktivierung | Hydrogen | Heme | Catalysis | Oxygen | Biological evolution | Iron | Organic chemistry | Catalase | Peroxide | Peroxidase | Peroxides | Oxidation | Chemical evolution | Coupling | Coordination compounds | Metal complexes
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2017, Volume 38, Issue 25, pp. 2186 - 2192
OO bond homolysis in hydrogen peroxide (H2O2) has been studied using theoretical methods of four conceptually different types: hybrid DFT (B3LYP, M06‐2X),... 
OO bond homolysis | hydrogen peroxide | radical pair minima
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 09/2012, Volume 2012, Issue 26, pp. 4099 - 4103
Journal Article
ACS Catalysis, ISSN 2155-5435, 12/2018, Volume 8, Issue 12, pp. 11671 - 11678
Understanding the water oxidation mechanism, especially how the O–O bond formation takes place, provides crucial implication for the design of more efficient... 
density functional calculations | homogeneous catalysis | multinuclear iron catalyst | water oxidation | O-O bond formation | MECHANISM | CHEMISTRY, PHYSICAL | FREE-ENERGIES | OXYGEN EVOLUTION | LIGANDS | RUTHENIUM COMPLEX | QUANTUM-CHEMICAL CHARACTERIZATION | COBALT
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 08/2019, Volume 58, Issue 15, pp. 9713 - 9722
The oxomanganese(IV) complex [(dpaq)Mn-IV (O)](+)-Mn+(1-Mn+ , Mn+ = redox-inactive metal ion, H-dpaq =... 
DIOXYGEN ACTIVATION | O-O BOND | NONHEME MANGANESE(IV)-OXO COMPLEXES | SPECTRAL SIMULATION | ACTIVE-SITES | DONOR LIGAND | WATER OXIDATION | BASIS-SETS | SUPEROXIDE DISMUTASES | MN-IV-OXO | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 01/2019, Volume 58, Issue 3, pp. 854 - 858
We demonstrate that the devised incorporation of an alkylamine group into the second coordination sphere of an Fe complex allows to switch its reactivity with... 
N ligands | oxo species | proton coupled electron transfer (PCET) | iron complexes | O−O bond breaking
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 08/2013, Volume 2013, Issue 22‐23, pp. 3874 - 3882
The reactivity of the reduced ZrIIICo0 heterobimetallic complex [(thf)Zr(MesNPiPr2)3CoN2] (1a) towards O–H, S–H, S–S, and O–O bonds has been investigated.... 
Zirconium | Redox chemistry | Radical reactions | Cobalt | O–O activation | O-O activation | THERMOCHEMISTRY | CRYSTAL | CHEMISTRY, INORGANIC & NUCLEAR | LIGANDS | REDUCTION | METAL | RADICALS | COOPERATIVE REACTIVITY | ORGANIC DISULFIDES | Peroxides | Photolysis | Telomerase | Equivalence | Dicumyl peroxide | Disulfides | Chemical bonds | Activation | Substrates
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2019, Volume 58, Issue 3, pp. 854 - 858
We demonstrate that the devised incorporation of an alkylamine group into the second coordination sphere of an FeII complex allows to switch its reactivity... 
FeIV-oxo species | N ligands | proton coupled electron transfer (PCET) | iron complexes | O−O bond breaking | Protons | Oxygen | Hydrogen peroxide | Mossbauer spectroscopy | Electron transfer | Cleavage | Iron
Journal Article