Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal–Organic Framework MFU-4l
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[1] I. Zilberberg,et al. Extremely Low Barrier Activation of Methane on Spin-Polarized Ferryl Ion [Feo]2+ at the Four-Membered Ring of Zeolite , 2022, SSRN Electronic Journal.
[2] H. Kulik,et al. Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation , 2022, ACS Catalysis.
[3] H. Kulik,et al. New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts , 2022, JACS Au.
[4] W. Schöllkopf,et al. Gas‐Phase Mechanism of O.−/Ni2+‐Mediated Methane Conversion to Formaldehyde , 2022, Angewandte Chemie.
[5] Justin M. Notestein,et al. Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework. , 2022, Physical chemistry chemical physics : PCCP.
[6] Nicholas R. Jernigan,et al. Kinetic Probes of the Origin of Activity in MOF-Based C–H Oxidation Catalysts , 2021, ACS Catalysis.
[7] Chenghua Sun,et al. Mechanistic Insights into Direct Methane Oxidation to Methanol on Single-Atom Transition-Metal-Modified Graphyne , 2021, ACS Applied Nano Materials.
[8] Andrew S. Rosen,et al. Fine-Tuning a Robust Metal-Organic Framework toward Enhanced Clean Energy Gas Storage. , 2021, Journal of the American Chemical Society.
[9] B. Gates,et al. Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal-Organic Framework Nodes. , 2021, Journal of the American Chemical Society.
[10] B. Sels,et al. Cage effects control the mechanism of methane hydroxylation in zeolites , 2021, Science.
[11] O. Farha,et al. Insights into Catalytic Hydrolysis of Organophosphonates at M-OH Sites of Azolate-Based Metal Organic Frameworks. , 2021, Journal of the American Chemical Society.
[12] D. Pantazis,et al. Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations , 2021, Journal of the American Chemical Society.
[13] B. Sels,et al. Coordination and activation of nitrous oxide by iron zeolites , 2021, Nature Catalysis.
[14] H. Kulik,et al. Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error. , 2021, The journal of physical chemistry letters.
[15] F. Passarini,et al. Biogas to Syngas through the Combined Steam/Dry Reforming Process: An Environmental Impact Assessment , 2021, Energy & Fuels.
[16] B. Ipek,et al. A potential catalyst for continuous methane partial oxidation to methanol using N2O: Cu-SSZ-39. , 2021, Chemical communications.
[17] Connie C. Lu,et al. Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane , 2020, ACS Catalysis.
[18] David Fairen-Jimenez,et al. Materials Informatics with PoreBlazer v4.0 and the CSD MOF Database , 2020, Chemistry of Materials.
[19] J. Harvey,et al. Energetics of non-heme iron reactivity: can ab initio calculations provide the right answer? , 2020, Physical chemistry chemical physics : PCCP.
[20] H. Kulik,et al. Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts , 2020, ACS Catalysis.
[21] N. Lehnert,et al. Iron and manganese oxo complexes, oxo wall and beyond , 2020, Nature Reviews Chemistry.
[22] R. Snurr,et al. Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol. , 2020, ACS applied materials & interfaces.
[23] C. Wade,et al. Insights into CO2 Adsorption in M–OH Functionalized MOFs , 2020 .
[24] Moran Feller,et al. Chemical reactivity under nanoconfinement , 2020, Nature Nanotechnology.
[25] Andrew S. Rosen,et al. High-Valent Metal-Oxo Species at the Nodes of Metal-Triazolate Frameworks: The Effects of Ligand Exchange and Two-State Reactivity for C-H Bond Activation. , 2020, Angewandte Chemie.
[26] R. Snurr,et al. DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol. , 2020, The journal of physical chemistry. A.
[27] Justin M. Notestein,et al. Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe2M MOF Nodes , 2020, ACS Catalysis.
[28] Michelle L. Beauvais,et al. Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework. , 2019, Journal of the American Chemical Society.
[29] H. Kulik,et al. Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry. , 2019, Journal of chemical theory and computation.
[30] J. Gascón,et al. Breaking Linear Scaling Relationships with Secondary Interactions in Confined Space: A Case Study of Methane Oxidation by Fe/ZSM-5 Zeolite , 2019, ACS Catalysis.
[31] Dehui Deng,et al. Direct Methane Conversion under Mild Condition by Thermo-, Electro-, or Photocatalysis , 2019, Chem.
[32] D. Volkmer,et al. Organometallic MFU-4l(arge) Metal–Organic Frameworks , 2019, Organometallics.
[33] Yoshihiro Shimoyama,et al. Metal-Oxyl Species and Their Possible Roles in Chemical Oxidations. , 2019, Inorganic chemistry.
[34] J. Harvey,et al. Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes. , 2019, Journal of chemical theory and computation.
[35] Randall Q. Snurr,et al. Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory , 2019, J. Comput. Chem..
[36] B. Martín‐Matute,et al. Metal-Organic Frameworks as Catalysts for Organic Synthesis: A Critical Perspective. , 2019, Journal of the American Chemical Society.
[37] Gourab Mukherjee,et al. Interplay Between Steric and Electronic Effects: A Joint Spectroscopy and Computational Study of Nonheme Iron(IV)-Oxo Complexes. , 2019, Chemistry.
[38] Andrew S. Rosen,et al. Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation , 2019, ACS Catalysis.
[39] Connie C. Lu,et al. 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 , 2019, ACS Catalysis.
[40] J. Harvey,et al. Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes. , 2019, Journal of chemical theory and computation.
[41] Christopher H. Hendon,et al. A Structural Mimic of Carbonic Anhydrase in a Metal-Organic Framework , 2018, Chem.
[42] P. Serna,et al. Viewpoint on the Partial Oxidation of Methane to Methanol Using Cu- and Fe-Exchanged Zeolites , 2018, ACS Catalysis.
[43] G. Davies,et al. Bracing copper for the catalytic oxidation of C–H bonds , 2018, Nature Catalysis.
[44] J. Gascón,et al. Mechanistic Complexity of Methane Oxidation with H2O2 by Single-Site Fe/ZSM-5 Catalyst , 2018, ACS catalysis.
[45] J. Nørskov,et al. Direct Methane to Methanol: The Selectivity–Conversion Limit and Design Strategies , 2018, ACS Catalysis.
[46] J. Gascón,et al. Isolated Fe Sites in Metal Organic Frameworks Catalyze the Direct Conversion of Methane to Methanol , 2018 .
[47] Terry Z. H. Gani,et al. Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV═O , 2018 .
[48] Jeroen A van Bokhoven,et al. The Direct Catalytic Oxidation of Methane to Methanol-A Critical Assessment. , 2017, Angewandte Chemie.
[49] C. Janiak,et al. MOF catalysts in biomass upgrading towards value-added fine chemicals , 2017 .
[50] Michael Walter,et al. The atomic simulation environment-a Python library for working with atoms. , 2017, Journal of physics. Condensed matter : an Institute of Physics journal.
[51] D. Palagin,et al. Selective anaerobic oxidation of methane enables direct synthesis of methanol , 2017, Science.
[52] M. Probst,et al. Ethylene Epoxidation with Nitrous Oxide over Fe-BTC Metal-Organic Frameworks: A DFT Study. , 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.
[53] S. Faramawy,et al. Natural gas origin, composition, and processing: A review , 2016 .
[54] K. Ray,et al. Oxidation Reactions with Bioinspired Mononuclear Non-Heme Metal-Oxo Complexes. , 2016, Angewandte Chemie.
[55] J. Gascón,et al. Strategies for the direct catalytic valorization of methane using heterogeneous catalysis:challenges and opportunities , 2016 .
[56] K. Reuter,et al. 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 , 2015 .
[57] K. Reuter,et al. Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal-Organic Frameworks Comprising Single-Site Active Centers. , 2015, Chemistry.
[58] D. Truhlar,et al. Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). , 2015, Journal of the American Chemical Society.
[59] Zhuqi Chen,et al. The reactivity of the active metal oxo and hydroxo intermediates and their implications in oxidations. , 2015, Chemical Society reviews.
[60] F. Pfaff,et al. Status of reactive non-heme metal-oxygen intermediates in chemical and enzymatic reactions. , 2014, Journal of the American Chemical Society.
[61] Craig M. Brown,et al. Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites. , 2014, Nature chemistry.
[62] Kurt Stokbro,et al. Improved initial guess for minimum energy path calculations. , 2014, The Journal of chemical physics.
[63] Maciej Grzywa,et al. Scorpionate-type coordination in MFU-4l metal-organic frameworks: small-molecule binding and activation upon the thermally activated formation of open metal sites. , 2014, Angewandte Chemie.
[64] G. Henkelman,et al. Solid-state dimer method for calculating solid-solid phase transitions. , 2014, The Journal of chemical physics.
[65] S. Grimme,et al. DFT-D3 Study of Some Molecular Crystals , 2014 .
[66] M. Hirscher,et al. MFU‐4 – A Metal‐Organic Framework for Highly Effective H2/D2 Separation , 2013, Advanced materials.
[67] K. Ray,et al. The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes , 2012, Nature Communications.
[68] Stefan Grimme,et al. Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..
[69] M. Hirscher,et al. Elucidating gating effects for hydrogen sorption in MFU-4-type triazolate-based metal-organic frameworks featuring different pore sizes. , 2011, Chemistry.
[70] Hui Chen,et al. Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories , 2010 .
[71] S. Shaik,et al. The fundamental role of exchange-enhanced reactivity in C-H activation by S=2 oxo iron(IV) complexes. , 2010, Angewandte Chemie.
[72] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[73] L. Que,et al. Million-fold activation of the [Fe2(μ-O)2] diamond core for C-H bond cleavage , 2010, Nature chemistry.
[74] K. Theopold,et al. C-H bond activations by metal oxo compounds. , 2010, Chemical reviews.
[75] W. Tolman. Binding and activation of N2O at transition-metal centers: recent mechanistic insights. , 2010, Angewandte Chemie.
[76] Nadine Unger,et al. Improved Attribution of Climate Forcing to Emissions , 2009, Science.
[77] G. Henkelman,et al. Optimization methods for finding minimum energy paths. , 2008, The Journal of chemical physics.
[78] Paul Sherwood,et al. Superlinearly converging dimer method for transition state search. , 2008, The Journal of chemical physics.
[79] A. Bell,et al. Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method. , 2005, The Journal of chemical physics.
[80] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[81] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[82] G. Henkelman,et al. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points , 2000 .
[83] G. Henkelman,et al. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives , 1999 .
[84] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[85] C. Humphreys,et al. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study , 1998 .
[86] Adrian P. Sutton,et al. Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide , 1997 .
[87] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[88] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.