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Bond order and valence indices: A personal account
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Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation
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Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
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May 2018 |
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The Direct Catalytic Oxidation of Methane to Methanol-A Critical Assessment
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Transmission electron microscopy on metal–organic frameworks – a review
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Grand Challenges and Future Opportunities for Metal–Organic Frameworks
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The active site of low-temperature methane hydroxylation in iron-containing zeolites
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Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
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Viewpoint on the Partial Oxidation of Methane to Methanol Using Cu- and Fe-Exchanged Zeolites
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August 2018 |
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Configuring Bonds between First-Row Transition Metals
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Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
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October 2019 |
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
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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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January 2019 |
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January 2021 |
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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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Mechanistic insights into heterogeneous methane activation
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January 2017 |
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July 2021 |
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High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase
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Bioinspired chemistry at MOF secondary building units
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Statistical analysis of C–H activation by oxo complexes supports diverse thermodynamic control over reactivity
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January 2021 |
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Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
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December 2020 |
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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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January 2018 |
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Cation-exchanged zeolites for the selective oxidation of methane to methanol
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January 2018 |
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Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation
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March 2019 |
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Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C–H Bond
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August 2018 |
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Electronic Structure Modeling of Metal–Organic Frameworks
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Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
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September 2018 |
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Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage
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May 2020 |
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Continuous Partial Oxidation of Methane to Methanol Catalyzed by Diffusion-Paired Copper Dimers in Copper-Exchanged Zeolites
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June 2019 |
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Necessary and sufficient elastic stability conditions in various crystal systems
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A tale of two methane monooxygenases
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Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation
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July 2019 |
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Synthetic Mononuclear Nonheme Iron–Oxygen Intermediates
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July 2015 |
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Catalytic Oxidation of Methane into Methanol over Copper-Exchanged Zeolites with Oxygen at Low Temperature
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April 2016 |
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Coordination and activation of nitrous oxide by iron zeolites
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April 2021 |
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Iron and Copper Active Sites in Zeolites and Their Correlation to Metalloenzymes
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December 2017 |
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Understanding the diversity of the metal-organic framework ecosystem
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August 2020 |
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Three porous metal–organic frameworks based on an azobenzenetricarboxylate ligand: synthesis, structures, and magnetic properties
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How strain can break the scaling relations of catalysis
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Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
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Splitting Dioxygen over Distant Binuclear Fe Sites in Zeolites. Effect of the Local Arrangement and Framework Topology
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February 2021 |
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Introduction to Metal–Organic Frameworks
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
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High-Resolution Extended X-ray Absorption Fine Structure Analysis Provides Evidence for a Longer Fe···Fe Distance in the Q Intermediate of Methane Monooxygenase
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The Electronic Structure of the Vanadyl Ion
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Extension of the Universal Force Field for Metal–Organic Frameworks
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Status and prospects of the decentralised valorisation of natural gas into energy and energy carriers
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Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots
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Oxidation Reactions with Bioinspired Mononuclear Non-Heme Metal-Oxo Complexes
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Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis
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Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
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March 2019 |
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Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
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Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe 2 M MOF Nodes
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Rational Construction of an Artificial Binuclear Copper Monooxygenase in a Metal–Organic Framework
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Software update: The ORCA program system—Version 5.0
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Being negative can be positive: metal oxide anions promise more selective methane to methanol conversion
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Dioxygen dissociation over man-made system at room temperature to form the active α-oxygen for methane oxidation
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Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane
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Virtual screening of inorganic materials synthesis parameters with deep learning
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Direct Methane to Methanol: The Selectivity–Conversion Limit and Design Strategies
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Magnetic properties of manganese based one-dimensional spin chains
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Catalysis by Metal Organic Frameworks: Perspective and Suggestions for Future Research
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Imaging Beam‐Sensitive Materials by Electron Microscopy
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Geometry optimization made simple with translation and rotation coordinates
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Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study
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Catalytic conversion of methane to more useful chemicals and fuels: a challenge for the 21st century
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Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks
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Beyond Oil and Gas: The Methanol Economy
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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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Metal–organic framework materials as catalysts
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Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol
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Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction
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Dioxygen Activation in Soluble Methane Monooxygenase
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