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Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Evaluation of density functional theory in the bond rupture of octane
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Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems
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The Dehydrogenation Reaction of Light Alkanes Catalyzed by Zeolites
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A Theoretical Description for the Monomolecular Cracking of C-C Bonds over Acidic Zeolites
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Monomolecular Conversion of Light Alkanes over H-ZSM-5
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Mechanisms of Hydrocarbon Conversion in Zeolites: A Quantum Mechanical Study
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Dehydrogenation of Light Alkanes over Zeolites
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Chemical Kinetics and Catalysis
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A quantum-chemical study of adsorbed nonclassical carbonium ions as active intermediates in catalytic transformations of paraffins. II. Protolytic dehydrogenation and hydrogen-deuterium hetero-isotope exchange of paraffins on high-silica zeolites
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A quantum-chemical study of adsorbed nonclassical carbonium ions as active intermediates in catalytic transformations of paraffins. I. Protolytic cracking of ethane on high silica zeolites
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Density functional studies of the carbonium ion species CH+5, C2H+7 and C3H+9
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Heterogeneity of OH groups in NaH$z.sbnd;ZSM-5 zeolite studied by infrared spectroscopy
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An ab initio study of ethane conversion reactions on zeolites using the complete basis set composite energy method
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Perspectives on the first principles elucidation and the design of active sites
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Calculation of the properties of acid sites of the zeolite ZSM-5 using ONIOM method
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Studies in Surface Scienceand Catalysis
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Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites
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The Molecular Basis of Zeolite Catalysis:A Review of Theoretical Simulations
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Theoretical studies of pentene cracking on zeolites: C–C β-scission processes
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Studies in Surface Science and Catalysis
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Ab initio calculations on the mechanisms of hydrocarbon conversion in zeolites: Skeletal isomerisation and olefin chemisorption
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Intrinsic Activation Barriers for a Prototype Hydrogenolysis Reaction D + C2H6 .fwdarw. DCH3 + CH3 in C3V Symmetry
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Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods
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Density Functional Theory Calculations of the Transition States for Hydrogen Exchange and Dehydrogenation of Methane by a Broensted Zeolitic Proton
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Ab initio molecular orbital cluster studies of the zeolite ZSM-5. 1. Proton affinities
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Ab initio molecular orbital calculations of the protonation of propylene and isobutene by acidic hydroxyl groups of isomorphously substituted zeolites
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How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?
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A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Methane on a Zeolite Cluster
inferredcites →https://doi.org/10.1021/jp037149sopenalex-snapshot
A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster
inferredcites →https://doi.org/10.1021/jp037770sopenalex-snapshot
Hybrid Quantum Chemical and Density Functional Theory (ONIOM) Study of the Acid Sites in Zeolite ZSM-5
inferredcites →https://doi.org/10.1021/jp9523231openalex-snapshot
Activation of C−H and C−C Bonds by an Acidic Zeolite: A Density Functional Study
inferredcites →https://doi.org/10.1021/jp960578oopenalex-snapshot
Ab Initio Calculations of the Transition State Energy and Position for the Reaction H + C2H5R → HH + C2H4R, with R = H, CH3, NH2, CN, CF3, C5H6: Comparison to Marcus' Theory, Miller's Theory, and Bockris' Model
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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
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Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach
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Cracking of Hydrocarbons on Zeolite Catalysts: Density Functional and Hartree−Fock Calculations on the Mechanism of the β-Scission Reaction
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An Evaluation of Density Functional Theory and ab Initio Predictions for Bridge-Bonded Aluminum Compounds
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Reactivity of Alkanes on Zeolites: A Theoretical ab Initio Study of the H/H Exchange
inferredcites →https://doi.org/10.1021/jp993194hopenalex-snapshot
Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5
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The Transition State in Heterogeneous Catalysis
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In situ 1H MAS NMR studies of the H/D exchange of deuterated propane adsorbed on zeolite H‐ZSM‐5
inferredcites →https://doi.org/10.1023/a:1019183110705openalex-snapshot
Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts
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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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Reaction class transition state theory: Hydrogen abstraction reactions by hydrogen atoms as test cases
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An improved algorithm for reaction path following
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Density-functional thermochemistry. III. The role of exact exchange
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A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Kinetic Analysis of Monomolecular Cracking of Normal Alkanes (C4-6) Over Brønsted Acid Site of Zeolitic Type Catalyst with Evaluation of Transition State Based on Quantum-Chemical Modeling
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High‐Temperature Produced Catalytic Sites Selective for n‐Alkane Dehydrogenation in Acid Zeolites: The Case of HZSM‐5
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n‐Butane Monomolecular Cracking on Acidic Zeolites: A Density Functional Study
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Understanding Brønsted‐Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory
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Regioselectivity of carbonium ion transition states in zeolites
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Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics
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Entropy considerations in monomolecular cracking of alkanes on acidic zeolites
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RETRACTED: Kinetic analysis of monomolecular cracking of normal Alkanes (C4C6) over Brønsted Acid site of Zeolitic type catalyst with energetic evaluation of transition states using Quantum-Chemical modeling
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Computational study on IM-5 zeolite: What is its preferential location of Al and proton siting?
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A DFT study on the reaction mechanisms of ketene–ketone [2+2+2] cycloaddition to form 3-aryglutaric anhydrides under a Lewis acid catalysis: What is the role of BF3?
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Hydrocarbon conversion with zeolites — a clair-obscur
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Progress in development and application of solid-state NMR for solid acid catalysis
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Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
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31 P NMR Chemical Shifts of Phosphorus Probes as Reliable and Practical Acidity Scales for Solid and Liquid Catalysts
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Mechanistic Insights into the Pore Confinement Effect on Bimolecular and Monomolecular Cracking Mechanisms of N -Octane over HY and HZSM-5 Zeolites: A DFT Study
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