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December 2000 |
Beyond Oil and Gas: The Methanol Economy
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April 2005 |
Platinum Catalysts for the High-Yield Oxidation of Methane to a Methanol Derivative
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April 1998 |
New Catalyst Systems for the Catalytic Conversion of Methane into Methanol
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May 2002 |
Selective Oxidation of Methane to Methanol Catalyzed, with CH Activation, by Homogeneous, Cationic Gold
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September 2004 |
Solid Catalysts for the Selective Low-Temperature Oxidation of Methane to Methanol
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September 2009 |
Direct Catalytic Conversion of Methane to Methanol in an Aqueous Medium by using Copper-Promoted Fe-ZSM-5
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April 2012 |
Catalytic Oxidation of Methane into Methanol over Copper-Exchanged Zeolites with Oxygen at Low Temperature
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April 2016 |
Alkane Oxidation: Methane Monooxygenases, Related Enzymes, and Their Biomimetics
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February 2017 |
Characterization of α-Ketoglutarate-dependent Taurine Dioxygenase from Escherichia coli
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September 1997 |
Evidence for Hydrogen Abstraction from C1 of Taurine by the High-Spin Fe(IV) Intermediate Detected during Oxygen Activation by Taurine:α-Ketoglutarate Dioxygenase (TauD)
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October 2003 |
The First Direct Characterization of a High-Valent Iron Intermediate in the Reaction of an α-Ketoglutarate-Dependent Dioxygenase: A High-Spin Fe(IV) Complex in Taurine/α-Ketoglutarate Dioxygenase (TauD) from Escherichia coli †
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June 2003 |
Biologically inspired oxidation catalysis
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September 2008 |
Tuning Reactivity and Mechanism in Oxidation Reactions by Mononuclear Nonheme Iron(IV)-Oxo Complexes
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February 2014 |
Synthetic Mononuclear Nonheme Iron–Oxygen Intermediates
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July 2015 |
Oxidation Reactions with Bioinspired Mononuclear Non-Heme Metal-Oxo Complexes
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June 2016 |
Dioxygen Activation and Catalytic Aerobic Oxidation by a Mononuclear Nonheme Iron(II) Complex
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March 2005 |
Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol
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June 2015 |
Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane
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April 2018 |
Isolated Fe Sites in Metal Organic Frameworks Catalyze the Direct Conversion of Methane to Methanol
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May 2018 |
Role of metal–oxo complexes in the cleavage of C–H bonds
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January 2011 |
Incorporation of redox-inactive cations promotes iron catalyzed aerobic C–H oxidation at mild potentials
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January 2018 |
Mononuclear (Nitrido)iron(V) and (Oxo)iron(IV) Complexes via Photolysis of [(cyclam-acetato)Fe III (N 3 )] + and Ozonolysis of [(cyclam-acetato)Fe III (O 3 SCF 3 )] + in Water/Acetone Mixtures ‡
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November 2000 |
Chemical and Spectroscopic Evidence for an FeV-Oxo Complex
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February 2007 |
Stereospecific Alkane Hydroxylation by Non-Heme Iron Catalysts: Mechanistic Evidence for an Fe V O Active Species
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July 2001 |
Preparation and Properties of a Monomeric Mn IV −Oxo Complex
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July 2006 |
High-spin Mn–oxo complexes and their relevance to the oxygen-evolving complex within photosystem II
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April 2015 |
Oxygen-Atom Transfer Reactivity of Axially Ligated Mn(V)–Oxo Complexes: Evidence for Enhanced Electrophilic and Nucleophilic Pathways
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September 2014 |
Aqueous FeIVO: Spectroscopic Identification and Oxo-Group Exchange
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October 2005 |
Structural Insights into Nonheme Alkylperoxoiron(III) and Oxoiron(IV) Intermediates by X-ray Absorption Spectroscopy
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December 2004 |
High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy
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January 2013 |
Electron Paramagnetic Resonance and Mössbauer Spectroscopy and Density Functional Theory Analysis of a High-Spin Fe IV –Oxo Complex
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May 2012 |
Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
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August 2016 |
Electronic Design Criteria for O−O Bond Formation via Metal−Oxo Complexes
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March 2008 |
cPCET versus HAT: A Direct Theoretical Method for Distinguishing X-H Bond-Activation Mechanisms
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August 2018 |
Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes
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July 2010 |
Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity
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February 2016 |
Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O–O Bond Formation during Water Oxidation?
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August 2012 |
Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene
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August 2018 |
Trapping Iron(III)–Oxo Species at the Boundary of the “Oxo Wall”: Insights into the Nature of the Fe(III)–O Bond
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October 2018 |
Living with Oxygen
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July 2018 |
Revisiting the Polyoxometalate-Based Late-Transition-Metal-Oxo Complexes: The “Oxo Wall” Stands
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June 2012 |
Metal-centered oxygen atom transfer reactions
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December 1987 |
Enhanced Electron-Transfer Reactivity of a Long-Lived Photoexcited State of a Cobalt–Oxygen Complex
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August 2018 |
Electrocatalytic water oxidation by a molecular cobalt complex through a high valent cobalt oxo intermediate
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January 2016 |
M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
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June 2019 |
Spectroscopic and Quantum Chemical Studies on Low-Spin Fe IV O Complexes: Fe−O Bonding and Its Contributions to Reactivity
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December 2007 |
A ligand field chemistry of oxygen generation by the oxygen-evolving complex and synthetic active sites
- Betley, Theodore A.; Surendranath, Yogesh; Childress, Montana V.
-
Philosophical Transactions of the Royal Society B: Biological Sciences, Vol. 363, Issue 1494
https://doi.org/10.1098/rstb.2007.2226
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October 2007 |
The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation
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July 2007 |
Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes
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June 2006 |
Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States
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July 2007 |
Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways
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June 2017 |
The Fundamental Role of Exchange-Enhanced Reactivity in CH Activation by S=2 Oxo Iron(IV) Complexes
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March 2010 |
Modeling the cis-Oxo-Labile Binding Site Motif of Non-Heme Iron Oxygenases: Water Exchange and Oxidation Reactivity of a Non-Heme Iron(IV)-Oxo Compound Bearing a Tripodal Tetradentate Ligand
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January 2011 |
Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations
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June 2005 |
An FeIVO complex of a tetradentate tripodal nonheme ligand
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March 2003 |
Nonheme Fe IV O Complexes That Can Oxidize the C−H Bonds of Cyclohexane at Room Temperature
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January 2004 |
Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation
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March 2019 |
Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation
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October 2016 |
Computational Screening of Bimetal-Functionalized Zr 6 O 8 MOF Nodes for Methane C–H Bond Activation
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July 2017 |
In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage
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March 2015 |
Ligands for Dinitrogen Fixation at Schrock-Type Catalysts
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February 2009 |
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
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October 2006 |
Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
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April 2006 |
Towards the computational design of solid catalysts
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April 2009 |
When Is Ligand p K a a Good Descriptor for Catalyst Energetics? In Search of Optimal CO 2 Hydration Catalysts
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April 2018 |
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by Fe IV ═O
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January 2018 |
Understanding trends in C–H bond activation in heterogeneous catalysis
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October 2016 |
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
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October 2018 |
Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study
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April 2017 |
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
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July 2007 |
Scaling relations between adsorption energies for computational screening and design of catalysts
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January 2014 |
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
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June 2016 |
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
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May 2004 |
Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis
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December 2009 |
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
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March 2011 |
Activity Descriptors for CO 2 Electroreduction to Methane on Transition-Metal Catalysts
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January 2012 |
Electronic factors determining the reactivity of metal surfaces
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Why gold is the noblest of all the metals
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Coordinatively Unsaturated Metal–Organic Frameworks M 3 (btc) 2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N 2 O: Insight from DFT Calculations
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October 2017 |
Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents
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December 2010 |
Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions
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January 2011 |
Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation
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August 2016 |
Formation, Structure, and EPR Detection of a High Spin Fe IV —Oxo Species Derived from Either an Fe III —Oxo or Fe III —OH Complex
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September 2010 |
Role of the Secondary Coordination Sphere in Metal-Mediated Dioxygen Activation
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April 2010 |
Molecular Designs for Controlling the Local Environments around Metal Ions
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July 2015 |
Machine learning for heterogeneous catalyst design and discovery
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May 2018 |
Machine learning in catalysis
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April 2018 |
Machine learning for molecular and materials science
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July 2018 |
Machine learning in materials informatics: recent applications and prospects
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December 2017 |
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
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March 2019 |
Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
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August 2018 |
To address surface reaction network complexity using scaling relations machine learning and DFT calculations
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March 2017 |
Machine-Learning-Augmented Chemisorption Model for CO 2 Electroreduction Catalyst Screening
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August 2015 |
Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
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January 2018 |
Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution
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September 2018 |
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
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September 2018 |
Machine-Learning Energy Gaps of Porphyrins with Molecular Graph Representations
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April 2018 |
Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
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April 2017 |
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships
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November 2017 |
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
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Predicting electronic structure properties of transition metal complexes with neural networks
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January 2017 |
A quantitative uncertainty metric controls error in neural network-driven chemical discovery
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January 2019 |
Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis
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January 2019 |
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
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September 2018 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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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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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Accurate Coulomb-fitting basis sets for H to Rn
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Hyperopt: A Python Library for Optimizing the Hyperparameters of Machine Learning Algorithms
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Water-Soluble Iron(IV)-Oxo Complexes Supported by Pentapyridine Ligands: Axial Ligand Effects on Hydrogen Atom and Oxygen Atom Transfer Reactivity
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May 2011 |
Describing Anions by Density Functional Theory: Fractional Electron Affinity
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C−H Bond Activations by Metal Oxo Compounds
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