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Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems
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The tert‐Butyl Cation in H‐Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
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Application of semiempirical long‐range dispersion corrections to periodic systems in density functional theory
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Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride
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Symmetry numbers and chemical reaction rates
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Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
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Catalytic Applications of Zeolites in Chemical Industry
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Impact of Zeolites on the Petroleum and Petrochemical Industry
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Electronic structure calculations on workstation computers: The program system turbomole
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Auxiliary basis sets to approximate Coulomb potentials
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Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)
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Studies of the hydrogen held by solids XXI. The interaction between ethylene and hydroxyl groups of a Y-zeolite at elevated temperatures
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Calorimetric study of the absorption of n-butane and but-l-ene on a highly dealuminated Y-type zeolite and on silicalite
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The orthorhombic/monoclinic transition in single crystals of zeolite ZSM-5
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites
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Calorimetric study on the state of benzene and cyclopentane sorbed on H-ZSM-5 with different Si/Al ratios
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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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Thermodynamic and Kinetics Data of Sorption in Zeolites Determined by FTIR
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An FT-IR study of the internal and external surfaces of HZSM5 zeolite
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Density Functionals with Broad Applicability in Chemistry
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Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost
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Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
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Examination of the monoclinic/orthorhombic transition in silicalite using XRD and silicon NMR
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Crystal structure and structure-related properties of ZSM-5
inferredcites →https://doi.org/10.1021/ja0283302openalex-snapshot
Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts
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Catalytic Benzene Alkylation over Mesoporous Zeolite Single Crystals: Improving Activity and Selectivity with a New Family of Porous Materials
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Computational Elucidation of the Transition State Shape Selectivity Phenomenon
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Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
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Ab Initio Study of Hydrogen Adsorption in MOF-5
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Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A Qualitative Rule To Predict Success or Failure of GGAs
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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/jp066715ropenalex-snapshot
Orientation of Alkyl-Substituted Aromatic Molecules during Sorption in the Pores of H/ZSM-5 Zeolites
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Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations
inferredcites →https://doi.org/10.1021/jp8036022openalex-snapshot
Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5
inferredcites →https://doi.org/10.1021/jp8073046openalex-snapshot
Analysis of Diffusion Limitation in the Alkylation of Benzene over H-ZSM-5 by Combining Quantum Chemical Calculations, Molecular Simulations, and a Continuum Approach
inferredcites →https://doi.org/10.1021/jp9003938openalex-snapshot
Benzenium−Ethene Complex: A Fundamental Problem for Standard Second-Order Møller−Plesset Theory
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An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
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Describing the Diffusion of Guest Molecules Inside Porous Structures
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Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients
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Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics[ndash ]shell-model potential approach based on DFT
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Probing the acid sites in confined spaces of microporous materials by vibrational spectroscopy
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation
inferredcites →https://doi.org/10.1039/b608262aopenalex-snapshot
Treating dispersion effects in extended systems by hybrid MP2:DFT calculations—protonation of isobutene in zeolite ferrierite
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B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
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Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
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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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Some applications of the transition state method to the calculation of reaction velocities, especially in solution
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Ab initio density functional investigation of the (001) surface of mordenite
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Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation
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Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
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The Activated Complex in Chemical Reactions
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Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
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Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.464303openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
inferredcites →https://doi.org/10.1063/1.467146openalex-snapshot
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
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Density functional based studies of transition states and barriers for hydrogen exchange and abstraction reactions
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Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
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Finding transition structures in extended systems: A strategy based on a combined quantum mechanics–empirical valence bond approach
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Molecular simulation of alkene adsorption in zeolites
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Ab initio molecular dynamics for open-shell transition metals
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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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Projector augmented-wave method
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.73.205101openalex-snapshot
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
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Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
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Generalized Gradient Approximation Made Simple
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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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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High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5
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A QM/QM hybrid method for MP2/Plane-Wave-DFT studies of extended systems
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Influence of brønsted-acid and cation-exchange sites on ethene adsorption in ZSM-5
inferred← citeshttps://doi.org/10.1016/j.micromeso.2022.111910openalex-snapshot
Excellent catalytic performance of Cu+ modified HZSM-5 to produce para-xylene via the toluene methylation reaction: High catalytic active site combining with channel shape selectivity
inferred← citeshttps://doi.org/10.1016/j.micromeso.2022.111926openalex-snapshot
A theoretical insight into diffusion mechanism of benzene-methanol alkylation reaction in ZSM-5 zeolite
inferred← citeshttps://doi.org/10.1016/j.micromeso.2022.112393openalex-snapshot
Aldol condensation reaction in hierarchical ZSM-5 zeolite: A molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.molcata.2016.07.051openalex-snapshot
Methylation of benzene with methanol over HZSM-11 and HZSM-5: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.msec.2016.12.058openalex-snapshot
Carbon nanotube as a carrier in drug delivery system for carnosine dipeptide: A computer simulation study
inferred← citeshttps://doi.org/10.1016/j.mtchem.2025.103202openalex-snapshot
Effect of Brønsted acid over [GaO]+/HZSM-5 zeolite on cyclization and cracking reactions of long-chain olefins during methanol to aromatics
inferred← citeshttps://doi.org/10.1016/j.rser.2017.01.030openalex-snapshot
Producing jet fuel from biomass lignin: Potential pathways to alkyl-benzenes and cycloalkanes
inferred← citeshttps://doi.org/10.1016/j.seppur.2024.129699openalex-snapshot
Molecular simulation on competitive adsorption of ethanol, acetaldehyde and acetic acid on zeolites in humid conditions
inferred← citeshttps://doi.org/10.1016/s1872-2067(16)62523-8openalex-snapshot
Methylation of toluene with methanol over HZSM-5: A periodic density functional theory investigation
inferred← citeshttps://doi.org/10.1021/acs.accounts.9b00506openalex-snapshot
Ab Initio Calculations for Molecule–Surface Interactions with Chemical Accuracy
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00076openalex-snapshot
First-Generation Organic Reaction Intermediates in Zeolite Chemistry and Catalysis
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c00414openalex-snapshot
Diminishing Ethylbenzene in Methylation of Benzene with Methanol: Disentanglement of Methanol to Olefin Reactions over MFI Gallium Silicate
inferred← citeshttps://doi.org/10.1021/acs.iecr.6b02701openalex-snapshot
Catalytic Chemistry for Methane Dehydroaromatization (MDA) on a Bifunctional Mo/HZSM-5 Catalyst in a Packed Bed
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00597openalex-snapshot
Rigid Body Approximation for the Anharmonic Description of Molecule–Surface Vibrations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00427openalex-snapshot
Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c01066openalex-snapshot
Theoretical Study on the NOx Selective Catalytic Reduction on Single-Cu Sites and Brønsted Acid Sites in Cu-SSZ-13
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c04270openalex-snapshot
Understanding Water–Zeolite Interactions: On the Accuracy of Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c03408openalex-snapshot
Methanol-Mediated Hydrogen Transfer Reactions at Surface Lewis Acid Sites of H-SSZ-13
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c07342openalex-snapshot
Toward Realistic Simulations of Zeolite Catalytic Processes: A Mini Review
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b01739openalex-snapshot
Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b01911openalex-snapshot
Methanol Oxidation to Formaldehyde on VSiBEA Zeolite: A Combined DFT/vdW/Transition Path Sampling and Experimental Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c05954openalex-snapshot
Ethylene Dimerization on Ni-Supported NU-1000: A Comprehensive Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b05205openalex-snapshot
Porous Materials as a Platform for Highly Uniform Single-Atom Catalysts: Tuning the Electronic Structure for the Low-Temperature Oxidation of Carbon Monoxide
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b07972openalex-snapshot
Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c02828openalex-snapshot
Topology-Dependent Free-Energy Barriers Underlying Activity Differences in Toluene Disproportionation over HZSM-5 and HMCM-22 Zeolites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c03872openalex-snapshot
Removal of Emerging Contaminants from Wastewater via Adsorption in H-MFI Zeolite: A Hybrid QM/MM Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b10557openalex-snapshot
Partial Oxidation of Methanol on the Fe3O4(111) Surface Studied by Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b12230openalex-snapshot
Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c01240openalex-snapshot
How Accurately Do Approximate Density Functionals Predict Trends in Acidic Zeolite Catalysis?
inferred← citeshttps://doi.org/10.1021/acsami.4c11403openalex-snapshot
Advanced Synthesis of Hierarchically Porous Zeolite Catalysts Utilizing Biomass Templates for the Catalytic Pyrolysis of Stearic Acid into Short-Chain Olefins
inferred← citeshttps://doi.org/10.1021/acscatal.0c02037openalex-snapshot
A Systematic Study of Methylation from Benzene to Hexamethylbenzene in H-SSZ-13 Using Density Functional Theory and Ab Initio Calculations
inferred← citeshttps://doi.org/10.1021/acscatal.0c03585openalex-snapshot
Condition-Dependent Pd Speciation and NO Adsorption in Pd/Zeolites
inferred← citeshttps://doi.org/10.1021/acscatal.0c04011openalex-snapshot
Methanol-to-Olefins Catalysis on HSSZ-13 and HSAPO-34 and Its Relationship to Acid Strength
inferred← citeshttps://doi.org/10.1021/acscatal.2c03844openalex-snapshot
Insights into the Mechanism and Reactivity of Zeolite-Catalyzed Alkylphenol Dealkylation
inferred← citeshttps://doi.org/10.1021/acscatal.2c05493openalex-snapshot
Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites
inferred← citeshttps://doi.org/10.1021/acscatal.2c05759openalex-snapshot
Effect of Water on Cumene Dealkylation over H-ZSM-5 Zeolites
inferred← citeshttps://doi.org/10.1021/acscatal.3c00352openalex-snapshot
Combining Theoretical and Experimental Methods to Probe Confinement within Microporous Solid Acid Catalysts for Alcohol Dehydration
inferred← citeshttps://doi.org/10.1021/acscatal.3c01932openalex-snapshot
Surface Diffusion Barriers and Catalytic Activity Driven by Terminal Groups at Zeolite Catalysts
inferred← citeshttps://doi.org/10.1021/acscatal.3c04315openalex-snapshot
Kinetic, Spectroscopic, and Theoretical Study of Toluene Alkylation with Ethylene on Acidic Mordenite Zeolite
inferred← citeshttps://doi.org/10.1021/acscatal.5c02897openalex-snapshot
Direct Synthesis of Aromatics for Jet Fuel by Integrating CO2-FTS and Toluene Alkylation Reaction
inferred← citeshttps://doi.org/10.1021/acscatal.7b03114openalex-snapshot
Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations
inferred← citeshttps://doi.org/10.1021/acscatal.8b01157openalex-snapshot
Glucose Conversions Catalyzed by Zeolite Sn-BEA: Synergy among Na+ Exchange, Solvent, and Proximal Silanol Nest as Well as Critical Specifics for Catalytic Mechanisms
inferred← citeshttps://doi.org/10.1021/acscatal.9b04556openalex-snapshot
Three-Dimensional Kinetic Trends in Zeolites Catalyzed Benzene Ethylation Reaction: A Descriptor-Based DFT Study Coupled with Microkinetic Modeling
inferred← citeshttps://doi.org/10.1021/acsomega.5c09399openalex-snapshot
Understanding the Selectivity of Selective Oxidation of Propane to Acrylic Acid on a Mo–Te–Nb–O M1 Catalyst Using Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acssuschemeng.6b00101openalex-snapshot
Furan Production from Glycoaldehyde over HZSM-5
inferred← citeshttps://doi.org/10.1021/cs200653qopenalex-snapshot
Methane Activation in Gold Cation-Exchanged Zeolites: A DFT Study
inferred← citeshttps://doi.org/10.1021/ct2001655openalex-snapshot
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
inferred← citeshttps://doi.org/10.1021/ct4005504openalex-snapshot
Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes
inferred← citeshttps://doi.org/10.1021/ct500291xopenalex-snapshot
Effect of Anharmonicity on Adsorption Thermodynamics
inferred← citeshttps://doi.org/10.1021/ja1073992openalex-snapshot
First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions
inferred← citeshttps://doi.org/10.1021/jacs.9b00585openalex-snapshot
Identification of the Reaction Sequence of the MTO Initiation Mechanism Using Ab Initio-Based Kinetics
inferred← citeshttps://doi.org/10.1021/jacs.9b07484openalex-snapshot
A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion
inferred← citeshttps://doi.org/10.1021/jacsau.1c00544openalex-snapshot
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions
inferred← citeshttps://doi.org/10.1021/jp2062018openalex-snapshot
Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies
inferred← citeshttps://doi.org/10.1021/jp207683popenalex-snapshot
Skeletal Isomerization of Butene in Ferrierite: Assessing the Energetic and Structural Differences between Carbenium and Alkoxide Based Pathways
inferred← citeshttps://doi.org/10.1021/jp209445sopenalex-snapshot
Theoretical Study of the Aluminum Distribution Effects on the Double Proton Transfer Mechanisms upon Adsorption of 4,4′-Bipyridine on H-ZSM-5
inferred← citeshttps://doi.org/10.1021/jp3011958openalex-snapshot
Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits
inferred← citeshttps://doi.org/10.1021/jp303321sopenalex-snapshot
Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol
inferred← citeshttps://doi.org/10.1021/jp307558uopenalex-snapshot
Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5
inferred← citeshttps://doi.org/10.1021/jp405533sopenalex-snapshot
Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach
inferred← citeshttps://doi.org/10.1021/jp502768dopenalex-snapshot
Dimerization of Propene Catalyzed by Brønsted Acid Sites Inside the Main Channel of Zeolite SAPO-5: A Computational Study
inferred← citeshttps://doi.org/10.1021/jp505002uopenalex-snapshot
Density Functional Theory Study of the Dehydrogenation of Ethanol to Acetaldehyde over the Au-Exchanged ZSM-5 Zeolite: Effect of Surface Oxygen
inferred← citeshttps://doi.org/10.1021/jp505088bopenalex-snapshot
Reactions of Methanol with Pristine and Defective Ceria (111) Surfaces: A Comparison of Density Functionals
inferred← citeshttps://doi.org/10.1021/jp508141qopenalex-snapshot
Modeling Catalytic Steps on Extra-Framework Metal Centers in Zeolites. A Case Study on Ethylene Dimerization
inferred← citeshttps://doi.org/10.1038/s41467-021-24098-5openalex-snapshot
Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
inferred← citeshttps://doi.org/10.1038/s41467-021-26157-3openalex-snapshot
Biomimetic CO oxidation below −100 °C by a nitrate-containing metal-free microporous system
inferred← citeshttps://doi.org/10.1038/s41467-024-55514-1openalex-snapshot
Discovery of ketene/acetyl as a potential receptor for hydrogen-transfer reactions in zeolites
inferred← citeshttps://doi.org/10.1038/s41467-025-64374-2openalex-snapshot
A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations
inferred← citeshttps://doi.org/10.1039/c0cp01261kopenalex-snapshot
Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)
inferred← citeshttps://doi.org/10.1039/c0cp01996hopenalex-snapshot
Mechanistic differences between methanol and dimethyl ether carbonylation in side pockets and large channels of mordenite
inferred← citeshttps://doi.org/10.1039/c1cp22454aopenalex-snapshot
Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite
inferred← citeshttps://doi.org/10.1039/c3cp52321gopenalex-snapshot
Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
inferred← citeshttps://doi.org/10.1039/c4cs00146jopenalex-snapshot
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
inferred← citeshttps://doi.org/10.1039/c5cp01685aopenalex-snapshot
The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling
inferred← citeshttps://doi.org/10.1039/c5cy00312aopenalex-snapshot
Slight channel difference influences the reaction pathway of methanol-to-olefins conversion over acidic H-ZSM-22 and H-ZSM-12 zeolites
inferred← citeshttps://doi.org/10.1039/c5cy01419kopenalex-snapshot
Computational insights into the reaction mechanism of methanol-to-olefins conversion in H-ZSM-5: nature of hydrocarbon pool
inferred← citeshttps://doi.org/10.1039/c5ra20657jopenalex-snapshot
An efficient approach to explore the adsorption of benzene and phenol on nanostructured catalysts: a DFT analysis
inferred← citeshttps://doi.org/10.1039/c5ra25554fopenalex-snapshot
Adsorption of fructose in Sn-BEA zeolite from periodic density functional calculations
inferred← citeshttps://doi.org/10.1039/c7cp07968kopenalex-snapshot
A theoretical study of the confinement effects on the energetics and vibrational properties of 4,4′-bipyridine adsorption on H-ZSM-5 zeolite
inferred← citeshttps://doi.org/10.1039/c8cp01615aopenalex-snapshot
First-principles theoretical assessment of catalysis by confinement: NO–O 2 reactions within voids of molecular dimensions in siliceous crystalline frameworks
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/d0cp05778aopenalex-snapshot
The effect of introducing Ga on the ZSM-5-catalyzed methanol to aromatics reaction: taking methylcyclopentane to benzene as an example
inferred← citeshttps://doi.org/10.1039/d0cy00201aopenalex-snapshot
Facile sulfolane-modified resins for enhanced dimethoxymethane carbonylation
inferred← citeshttps://doi.org/10.1039/d1cp04344gopenalex-snapshot
Unveiling the role of 2D monolayer Mn-doped MoS 2 material: toward an efficient electrocatalyst for H 2 evolution reaction
inferred← citeshttps://doi.org/10.1039/d1cs00966dopenalex-snapshot
Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations
inferred← citeshttps://doi.org/10.1039/d1cy00433fopenalex-snapshot
Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations
inferred← citeshttps://doi.org/10.1039/d1cy02289jopenalex-snapshot
Theoretical investigation of the olefin cycle in H-SSZ-13 for the ethanol-to-olefins process using ab initio calculations and kinetic modeling
inferred← citeshttps://doi.org/10.1039/d2cy00021kopenalex-snapshot
A new mechanistic proposal for the aromatic cycle of the MTO process based on a computational investigation for H-SSZ-13
inferred← citeshttps://doi.org/10.1039/d2cy01779bopenalex-snapshot
A computational investigation of the decomposition of acetic acid in H-SSZ-13 and its role in the initiation of the MTO process
inferred← citeshttps://doi.org/10.1039/d3cp05987aopenalex-snapshot
Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5
inferred← citeshttps://doi.org/10.1039/d4cs00768aopenalex-snapshot
Unifying thermochemistry concepts in computational heterogeneous catalysis
inferred← citeshttps://doi.org/10.1039/d4cy00648hopenalex-snapshot
The critical role of the active [GaH] 2+ site in n -heptane dehydrocyclization over Ga/H-ZSM-5 zeolite
inferred← citeshttps://doi.org/10.1039/d6cp01998fopenalex-snapshot
The catalysed electrophilic aromatic bromination of benzenes: insights from density functional theory and biased molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/1.3700154openalex-snapshot
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
inferred← citeshttps://doi.org/10.1063/1.4750979openalex-snapshot
Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory
inferred← citeshttps://doi.org/10.1063/1.4829461openalex-snapshot
A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001)
inferred← citeshttps://doi.org/10.1063/1.4923086openalex-snapshot
Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites
inferred← citeshttps://doi.org/10.1063/5.0042322openalex-snapshot
Catalytic conversion of ethene to butadiene or hydrogenation to ethane on HY zeolite-supported rhodium complexes: Cooperative support/Rh-center route
inferred← citeshttps://doi.org/10.1080/1539445x.2011.599708openalex-snapshot
Multiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor
inferred← citeshttps://doi.org/10.1134/s0965544124080012openalex-snapshot
A Novel Approach to the Extraction of Clusters from ZSM-5 Zeolite for Quantum-Chemical Search for Zn2+ Cation-Exchange Sites
inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-061010-114108openalex-snapshot
Quantum Mechanical Modeling of Catalytic Processes
inferred← citeshttps://doi.org/10.1186/s13065-024-01197-0openalex-snapshot
Effect of functionalization on the adsorption performance of carbon nanotube as a drug delivery system for imatinib: molecular simulation study
inferred← citeshttps://doi.org/10.2139/ssrn.6507308openalex-snapshot
Microenvironment Engineering of Mo/HZSM-5 in Methane to Ethylene: Unraveling the Optimal Active Sites and Synergistic C-Mo Activation Mechanism
inferred← citeshttps://doi.org/10.3390/gels10020133openalex-snapshot
Design of Nickel-Containing Nanocomposites Based on Ordered Mesoporous Silica: Synthesis, Structure, and Methylene Blue Adsorption
inferred← citeshttps://doi.org/10.70675/b8188bf2z5c1fz4689z9344z99374d8fcb58openalex-snapshot
Ab initio Molecular Modelling of the Dealumination and Desilication Mechanisms of Relevant Zeolite Frameworks
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