Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory.

Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory.

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http://www.wikidata.org/entity/Q39950389
Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation.Ligation of D1-His332 and D1-Asp170 to the manganese cluster of photosystem II from Synechocystis assessed by multifrequency pulse EPR spectroscopy.The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy.Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications.What controls the magnetic exchange interaction in mixed- and homo-valent Mn7 disc-like clusters? A theoretical perspective.Multifrequency EPR studies of manganese catalases provide a complete description of proteinaceous nitrogen coordination.DFT calculations for intermediate and active states of the diiron center with a tryptophan or tyrosine radical in Escherichia coli ribonucleotide reductaseStructure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study.Metal oxidation states in biological water splitting† †Electronic supplementary information (ESI) available: Additional methodological details and discussion, Tables S1–S10, Fig. S1–S16, spin populations, parameters of optimized structures, experimeMetal oxidation states in biological water splitting.Computation of hyperfine tensors for dinuclear Mn(III) Mn(IV) complexes by broken-symmetry approaches: anisotropy transfer induced by local zero-field splitting.A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding.Influence of HF2− geometry on magnetic interactions elucidated from polymorphs of the metal–organic framework [Ni(HF2)(pyz)2]PF6 (pyz = pyrazine)Mononuclear and dinuclear manganese compounds stabilized by supramolecular interactionsResolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural PhotosynthesisA combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(iii) complex. A complete analysis of the EPR spectrum beyond the strong coupling limitWhat is not required to make a single molecule magnet
P2860

Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory.

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http://www.wikidata.org/entity/Q39950389
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2009 nî lūn-bûn
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2009年の論文
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2009年学术文章
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2009年学术文章
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2009年学术文章
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2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
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2009年學術文章
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name
Magnetic and spectroscopic pro ...... try density functional theory.
@en
Magnetic and spectroscopic pro ...... try density functional theory.
@nl
type
label
Magnetic and spectroscopic pro ...... try density functional theory.
@en
Magnetic and spectroscopic pro ...... try density functional theory.
@nl
prefLabel
Magnetic and spectroscopic pro ...... try density functional theory.
@en
Magnetic and spectroscopic pro ...... try density functional theory.
@nl
P1433
P1476
P2093
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
Magnetic and spectroscopic pro ...... try density functional theory.
@en
P2093
P304
P31
P356
P407
P433
P478
P50
P577
P698