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Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N2O and CO2 adsorption in MFU-4l, CuI-MFU-4l and Li-MFU-4l
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Metal–Oxyl Species and Their Possible Roles in Chemical Oxidations
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The Direct Catalytic Oxidation of Methane to Methanol-A Critical Assessment
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New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts
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Biogas to Syngas through the Combined Steam/Dry Reforming Process: An Environmental Impact Assessment
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Strategies for the Direct Catalytic Valorization of Methane Using Heterogeneous Catalysis: Challenges and Opportunities
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Scorpionate-Type Coordination in MFU-4 l Metal-Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites
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A Structural Mimic of Carbonic Anhydrase in a Metal-Organic Framework
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Binding and Activation of N 2 O at Transition-Metal Centers: Recent Mechanistic Insights
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Selective anaerobic oxidation of methane enables direct synthesis of methanol
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Elucidating Gating Effects for Hydrogen Sorption in MFU-4-Type Triazolate-Based Metal-Organic Frameworks Featuring Different Pore Sizes
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Viewpoint on the Partial Oxidation of Methane to Methanol Using Cu- and Fe-Exchanged Zeolites
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Status of Reactive Non-Heme Metal–Oxygen Intermediates in Chemical and Enzymatic Reactions
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Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
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Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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Direct Methane Conversion under Mild Condition by Thermo-, Electro-, or Photocatalysis
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September 2019 |
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Bracing copper for the catalytic oxidation of C–H bonds
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Cage effects control the mechanism of methane hydroxylation in zeolites
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Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework
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October 2019 |
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A potential catalyst for continuous methane partial oxidation to methanol using N2O: Cu-SSZ-39
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Interplay Between Steric and Electronic Effects: A Joint Spectroscopy and Computational Study of Nonheme Iron(IV)‐Oxo Complexes
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The Fundamental Role of Exchange-Enhanced Reactivity in CH Activation by S=2 Oxo Iron(IV) Complexes
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Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol
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Ethylene Epoxidation with Nitrous Oxide over Fe-BTC Metal-Organic Frameworks: A DFT Study
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Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error
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Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations
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April 2021 |
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Million-fold activation of the [Fe2(µ-O)2] diamond core for C–H bond cleavage
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Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes
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Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by Fe IV ═O
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Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories
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Insights into CO 2 Adsorption in M–OH Functionalized MOFs
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Oxidation Reactions with Bioinspired Mononuclear Non-Heme Metal-Oxo Complexes
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Isolated Fe Sites in Metal Organic Frameworks Catalyze the Direct Conversion of Methane to Methanol
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Exploring mechanistic routes for light alkane oxidation with an iron–triazolate metal–organic framework
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Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe 2 (dobdc)
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol
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