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

This publication has 80 references indexed in Scilit:

• Investigating the Influence of Fe Speciation on N2O Decomposition Over Fe–ZSM-5 Catalysts
  Topics in Catalysis, 2018
• The Direct Catalytic Oxidation of Methane to Methanol—A Critical Assessment
  Angewandte Chemie International Edition, 2017
• Comparative Study of Diverse Copper Zeolites for the Conversion of Methane into Methanol
  ChemCatChem, 2017
• Ethylene Epoxidation with Nitrous Oxide over Fe–BTC Metal–Organic Frameworks: A DFT Study
  Chemphyschem, 2016
• Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
  Journal of Computational Chemistry, 2015
• Discovering the Active Sites for C3 Separation in MIL‐100(Fe) by Using Operando IR Spectroscopy
  Chemistry – A European Journal, 2012
• Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
  Chemistry – A European Journal, 2012
• Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes
  Angewandte Chemie International Edition, 2010
• Reactions of H₂, CH₄, C₂H₆, and C₃H₈ with [(MgO)_n]⁺ Clusters Studied by Density Functional Theory
  ChemCatChem, 2010
• Experiment and Theory Reveal the Fundamental Difference between Two‐State and Single‐State Reactivity Patterns in Nonheme Fe^IVO versus Ru^IVO Oxidants
  Angewandte Chemie International Edition, 2008