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DFT Investigation of Alkoxide Formation from Olefins in H-ZSM-5
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Acid-base catalysis in zeolites from first principles
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Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems
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Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States
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Mechanisms of Hydrocarbon Conversion in Zeolites: A Quantum Mechanical Study
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DFT Study of the Isomerization of Hexyl Species Involved in the Acid-Catalyzed Conversion of 2-Methyl-Pentene-2
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The effects of local structural relaxation on aluminum siting within H-ZSM-5
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The energetics of sorption by molecular sieves: Surface curvature effects
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Quantum chemical study of the electronic structure and geometry of surface alkoxy groups as probable active intermediates of heterogeneous acidic catalysts: What are the adsorbed carbenium ions?
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Alkane sorption in molecular sieves: The contribution of ordering, intermolecular interactions, and sorption on Brønsted acid sites
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An assessment of density functional methods for studying molecular adsorption in cluster models of zeolites
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Sorption of light alkanes on H-ZSM5 and H-mordenite
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The Catalytic Site from a Chemical Point of View
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Adsorbed carbocations as transition states in heterogeneous acid catalyzed transformations of hydrocarbons
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The cluster approach to molecular heterogeneous catalysis1Communication presented at the First Francqui Colloquium, Brussels, 19–20 February 1996.1
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Reactivity Theory of Zeolitic Broensted Acidic Sites
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Electronic Confinement of Molecules in Microscopic Pores. A New Concept Which Contributes to the Explanation of the Catalytic Activity of Zeolites
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inferredcites →https://doi.org/10.1021/jp9720552openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp973203ropenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp981836fopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp990987vopenalex-snapshot
Theoretical Study of Bimolecular Reactions between Carbenium Ions and Paraffins: The Proposal of a Common Intermediate for Hydride Transfer, Disproportionation, Dehydrogenation, and Alkylation
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A computer simulation study of distribution, structure and acid strength of active sites in H-ZSM-5 catalyst
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Translational proton motion in zeolite H-ZSM-5. Energy barriers and jump rates from DFT calculations
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IR study of ethene and propene oligomerization on H-ZSM-5: hydrogen-bonded precursor formation, initiation and propagation mechanisms and structure of the entrapped oligomers
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Density-functional thermochemistry. III. The role of exact exchange
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On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy
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Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions
inferred← citeshttps://doi.org/10.1021/jacsau.6c00067openalex-snapshot
Framework Flexibility Governs Molecular Accessibility and Selectivity in Zeolite Catalysts
inferred← citeshttps://doi.org/10.1021/jp036205mopenalex-snapshot
DFT-Based Reaction Pathway Analysis of Hexadiene Cyclization via Carbenium Ion Intermediates: Mechanistic Study of Light Alkane Aromatization Catalysis
inferred← citeshttps://doi.org/10.1021/jp050032eopenalex-snapshot
DFT Investigation of Alkoxide vs Alkylammonium Formation in Amine-Substituted Zeolites
inferred← citeshttps://doi.org/10.1021/jp0534129openalex-snapshot
G3(MP2) Enthalpies of Hydrogenation, Isomerization, and Formation of Extended Linear Polyacetylenes
inferred← citeshttps://doi.org/10.1021/jp061644hopenalex-snapshot
Structures and Reaction Mechanisms of Cumene Formation via Benzene Alkylation with Propylene in a Newly Synthesized ITQ-24 Zeolite: An Embedded ONIOM Study
inferred← citeshttps://doi.org/10.1021/jp061892dopenalex-snapshot
Direct Probing of Sorbent−Solvent Interactions for Amylose Tris(3,5-dimethylphenylcarbamate) Using Infrared Spectroscopy, X-ray Diffraction, Solid-state NMR, and DFT Modeling
inferred← citeshttps://doi.org/10.1021/jp103247fopenalex-snapshot
New Insights into the Effects of Acid Strength on the Solid Acid-Catalyzed Reaction: Theoretical Calculation Study of Olefinic Hydrocarbon Protonation Reaction
inferred← citeshttps://doi.org/10.1021/jp107082topenalex-snapshot
Activation Energies for the Reaction of Ethoxy Species to Ethene over Zeolites
inferred← citeshttps://doi.org/10.1021/jp203284fopenalex-snapshot
Butene Isomerization and Double-Bond Migration on the H-ZSM-5 Outer Surface: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/jp2123828openalex-snapshot
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5
inferred← citeshttps://doi.org/10.1021/jp304081kopenalex-snapshot
Isobutene Protonation in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22
inferred← citeshttps://doi.org/10.1021/jp306003eopenalex-snapshot
Methylation of Ethene by Surface Methoxides: A Periodic PBE+D Study across Zeolites
inferred← citeshttps://doi.org/10.1021/jp403504nopenalex-snapshot
β-Scission of Olefins on Acidic Zeolites: A Periodic PBE-D Study in H-ZSM-5
inferred← citeshttps://doi.org/10.1021/jp712071kopenalex-snapshot
Brønsted Acid Catalyzed Cyclization of C7 and C8 Dienes in HZSM-5: A Hybrid QM/MM Study and Comparison with C6 Diene Cyclization
inferred← citeshttps://doi.org/10.1021/jp8069767openalex-snapshot
Anionic Oligomerization of Ethylene over Ga/ZSM-5 Zeolite: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/jp809746aopenalex-snapshot
Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study
inferred← citeshttps://doi.org/10.1021/la047395aopenalex-snapshot
Ab Initio and Microcalorimetric Investigations of Alkene Adsorption on Phosphotungstic Acid
inferred← citeshttps://doi.org/10.1039/c5cy02271aopenalex-snapshot
Zeolite-catalysed C–C bond forming reactions for biomass conversion to fuels and chemicals
inferred← citeshttps://doi.org/10.1039/c6cy00467aopenalex-snapshot
Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study
inferred← citeshttps://doi.org/10.1039/c8cy01194jopenalex-snapshot
Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations
inferred← citeshttps://doi.org/10.1039/d2cy00701kopenalex-snapshot
DFT based microkinetic modeling of confinement driven [4 + 2] Diels–Alder reactions between ethene and isoprene in H-ZSM5
inferred← citeshttps://doi.org/10.1039/d3cy00642eopenalex-snapshot
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
inferred← citeshttps://doi.org/10.1039/d4cy01057dopenalex-snapshot
Operando spectroscopy unravels the nature of deactivating species and their precursors in alkene oligomerization catalysis
inferred← citeshttps://doi.org/10.1039/d5ta06534hopenalex-snapshot
Roles of alkaline-earth metals and electron density of Al 3+ in octanol dehydration for linear alpha-olefin production
inferred← citeshttps://doi.org/10.1073/pnas.1619557114openalex-snapshot
Stability of bound species during alkene reactions on solid acids
inferred← citeshttps://doi.org/10.1080/00986445.2012.737385openalex-snapshot
AROMATIZATION OF PROPYLENE OVER HZSM-5: A DESIGN OF EXPERIMENTS (DOE) APPROACH
inferred← citeshttps://doi.org/10.1080/01614940701804745openalex-snapshot
Propane Aromatization over HZSM‐5 and Ga/HZSM‐5 Catalysts
inferred← citeshttps://doi.org/10.1080/08927020903530963openalex-snapshot
Computational study of simple and water-assisted tautomerism of 1,3-oxazine-4,6-diones and 1,3-thiazine-4,6-diones
inferred← citeshttps://doi.org/10.1080/08927022.2011.582585openalex-snapshot
Computational study of dynamic motions and possibility of crossing between surfaces in 3-hydroxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-one
inferred← citeshttps://doi.org/10.1134/s0022476612040063openalex-snapshot
DFT, AIM, and NBO analyses of 1-methyl-2-thioxoimidazolidin-4-one tautomers and their complexes with iodine
inferred← citeshttps://doi.org/10.1134/s0965544116030063openalex-snapshot
Triptane synthesis from methanol and dimethyl ether: A review
inferred← citeshttps://doi.org/10.1134/s1070427219020101openalex-snapshot
Conversion of Dimethyl Ether to a Mixture of Liquid Hydrocarbons with Increased Triptane Content
inferred← citeshttps://doi.org/10.1135/cccc20041537openalex-snapshot
Bridging Methoxy Groups in NaY, NaX and NaLSX Zeolites
inferred← citeshttps://doi.org/10.18799/24131830/2023/7/4220openalex-snapshot
CALCULATION OF THERMODYNAMIC AND KINETIC PARAMETERS OF CATALYTIC CRACKING REACTIONS ON LEWIS AND BRØNSTED ACID SITES
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3737180/v1openalex-snapshot
DFT study of the possible mechanisms for the synthesis of α-cyanophosphonates from β- nitrostyrenes
inferred← citeshttps://doi.org/10.2139/ssrn.6096870openalex-snapshot
Engineering Regenerable ZSM-5 Catalysts: Si/Al Ratio Optimization for Controlled Coke Deposition in 1-Hexene Transformation
inferred← citeshttps://doi.org/10.2202/1542-6580.1667openalex-snapshot
Desulfurization of FCC Gasoline: Novel Catalytic Processes with Zeolites
inferred← citeshttps://doi.org/10.5012/bkcs.2011.32.6.1851openalex-snapshot
Zeolite-catalyzed Isomerization of 1-Hexene to trans-2-Hexene: An ONIOM Study
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