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Effective Oxidation State Analysis for Solids. [PDF]
J Chem Theory ComputWe present the generalization of the effective oxidation state (EOS) method to assign oxidation states from wave function analysis to solid-state calculations. The scheme is realized in the framework of the Quantum Theory of Atoms in Molecules (QTAIM), and makes use of the atomic overlap matrices (AOM) of the atoms of the unit cell, expressed (whenever
Comas-Vilà G +5 more
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Angewandte Chemie - International Edition, 2016 AbstractIn a recent paper, Wang et al. found an iridium‐containing compound with a formal oxidation state of 9. This is the highest oxidation state ever found in a stable compound. To learn if this is the highest chemical oxidation state possible, Kohn–Sham density functional theory was used to study various compounds, including PdO42+, PtO42+, PtO3F22+
Haoyu S Yu, Donald G Truhlar
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Identification of Oxidation State +1 in a Molecular Uranium Complex. [PDF]
J Am Chem Soc, 2022 Barluzzi L +3 more
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In defence of oxidation states
Dalton Transactions, 2022 In this Perspective, some of the criticisms which have been made concerning the use of oxidation states are addressed, particularly in the context of the teaching of inorganic chemistry.
Nicholas C. Norman, Paul G. Pringle
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Constructing multiple active sites in iron oxide catalysts for improving carbonylation reactions
Nature Communications, 2023 Surface engineering is a promising strategy to improve the catalytic activities of heterogeneous catalysts. Nevertheless, few studies have been devoted to investigate the catalytic behavior differences of the multiple metal active sites triggered by the ...
Shujuan Liu +6 more
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Oxidation states and ionicity [PDF]
Nature Materials, 2018 The concepts of oxidation state and atomic charge are entangled in modern materials science. We distinguish between these quantities and consider their fundamental limitations and utility for understanding material properties. We discuss the nature of bonding between atoms and the techniques that have been developed for partitioning electron density ...
Aron Walsh +4 more
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A facile strategy for incorporation of PtCo alloy into UiO-66-NH2 for cinnamaldehyde hydrogenation
Catalysis Communications, 2023 As a material with multifunctional ligands, metal-organic frameworks (MOFs) can effectively regulate the electronic and geometric state of supported metal nanoparticles (MNPs).
Haiyu Shen +6 more
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Nature Communications, 2021 While solar-to-fuel conversion offers a renewable energy production strategy, photoelectrochemical water splitting requires further optimization.
Beibei Zhang +7 more
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Green Synthesis and Catalysis, 2022 We report the highly efficient conversion of readily available biomass-derived polyols with amines to valuable furfurylamines or β-amino alcohols compounds using ruthenium catalysis.
Le Jia +5 more
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Nature Communications, 2021 Catalyst deactivation caused by the aggregation of active metal species poses great challenges for supported metal catalyzed solid-liquid reactions. Here, the authors develop a hypercrosslinked polymer integrated with N-heterocyclic carbene (NHC) as ...
Chengtao Yue +5 more
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