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Mechanistic insight into the effect of active site motif structures on direct oxidation of methane to methanol over Cu-ZSM-5

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A computational study on N2adsorption in Cu-ZSM-5

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Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations

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Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

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Determination of the oxidation and coordination state of copper on different Cu-based catalysts by XANES spectroscopy in situ or in operando conditions

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Theoretical studies of Cu(i) sites in faujasite and their interaction with carbon monoxide

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Site-specific Xe additions into Cu–ZSM-5 zeolite

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Electronic view on ethene adsorption in Cu(i) exchanged zeolites

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Synthesis of an unexpected [Zn2]2+ species utilizing an MFI-type zeolite as a nano-reaction pot and its manipulation with light and heat

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Investigation of IR vibrational band of C–O bond of carbonyl species in Cu+-MFI zeolites

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Rationally designing mixed Cu–(μ-O)–M (M = Cu, Ag, Zn, Au) centers over zeolite materials with high catalytic activity towards methane activation

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Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy

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Development of a new analysis method evaluating adsorption energies for the respective ion-exchanged sites on alkali-metal ion-exchanged ZSM-5 utilizing CO as a probe molecule: IR-spectroscopic and calorimetric studies combined with a DFT method

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Why do zeolites induce an unprecedented electronic state on exchanged metal ions?

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A comparative theoretical study of the reactivities of the Al+ and Cu+ ions toward methylamine and dimethylamine

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Unprecedented Reversible Redox Process in the ZnMFI—H2 System Involving Formation of Stable Atomic Zn0

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A DFT study on Cu-ZSM-5 as a catalyst for NO decomposition: Possible activity of a Cu(I) pair located at the T3 tetrahedral sites

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[Cu2O]2+ Active Site Formation in Cu–ZSM-5: Geometric and Electronic Structure Requirements for N2O Activation

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On the nature of spin- and orbital-resolved Cu+–NO charge transfer in the gas phase and at Cu(I) sites in zeolites

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Electron hole formation in acidic zeolite catalysts

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Crystallographic Determination of the Positions of the Copper Cations in Zeolite MFI

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Effects of ZSM-5 Zeolite Confinement on Reaction Intermediates during Dioxygen Activation by Enclosed Dicopper Cations

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Density Functional Theory Calculation on the Dissociation Mechanism of Nitric Oxide Catalyzed by Cu4 Cluster in ZSM‐5 (Cu4‐ZSM‐5) and Bimetal Cu3Fe in ZSM‐5 (Cu3Fe‐ZSM‐5)

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Theoretical Study of the Adsorption of the Butanol Isomers in H-ZSM-5

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Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations

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QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

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DFT Study on Mechanisms of the N2O Direct Catalytic Decomposition over Cu-ZSM-5: The Detailed Investigation on NO Formation Mechanism

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Possibility of Copper-Ion-Exchanged MFI-Type Zeolite as C–H Bond Activation Material for Propane and the Driving Force for Activation

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Aluminum Siting in Silicon‐Rich Zeolite Frameworks: A Combined High‐Resolution 27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM‐5

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Potential for C−H Activation in CH4Utilizing a CuMFI-Type Zeolite as a Catalyst

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The mechanism of NO and N2O decomposition catalyzed by short-distance Cu(I) pairs in Cu-ZSM-5: A DFT study on the possible role of NO and NO2 in the [Cu O Cu]2+ active site reduction

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Computational and Fourier Transform Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on the Zeolites Na-ZSM-5 and K-ZSM-5: Evidence of Dual-Cation Sites

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DFT Cluster Modeling of Molecular and Dissociative Hydrogen Adsorption on Zn2+ Ions with Distant Placing of Aluminum in the Framework of High-Silica Zeolites

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A New Strategy for the Improvement of the N2Adsorption Properties of Copper-Ion-Exchanged MFI-Type Zeolites at Room Temperature

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A cluster DFT study of NH3 and NO adsorption on the (MoO2)2+/HZSM-5 surface: Lewis versus Brønsted acid sites

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(Al)MCM-41 Molecular Sieves. Aluminium Distribution, Uniformity and Structure of Inner Surface

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Density Functional Theory Investigation of Cu, Ni, and Ag Inclusion in ZSM-5 to Study Dihydrogen Binding for Cryogenic Molecular Sieve Bed Adsorber in Nuclear Fusion Systems

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Single and Dual Cation Sites in Zeolites: Theoretical Calculations and FTIR Spectroscopic Studies on CO Adsorption on K-FER

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