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Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI

https://doi.org/10.1021/ja3089372
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199802)19:3<334::aid-jcc7>3.0.co;2-uopenalex-snapshot
Combined ab initio/empirical approach for optimization of Lennard–Jones parameters
inferredcites →https://doi.org/10.1002/(sici)1096-987x(20000130)21:2<86::aid-jcc2>3.0.co;2-gopenalex-snapshot
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data
inferredcites →https://doi.org/10.1002/9780470141649.ch6openalex-snapshot
Monte Carlo Sampling for Classical Trajectory Simulations
inferredcites →https://doi.org/10.1002/anie.200800918openalex-snapshot
Bifurcations on Potential Energy Surfaces of Organic Reactions
inferredcites →https://doi.org/10.1002/anie.200905869openalex-snapshot
Effects of Partial Confinement on the Specificity of Monomolecular Alkane Reactions for Acid Sites in Side Pockets of Mordenite
inferredcites →https://doi.org/10.1002/jcc.20495openalex-snapshot
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
inferredcites →https://doi.org/10.1002/jcc.21367openalex-snapshot
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
inferredcites →https://doi.org/10.1002/jcc.540080808openalex-snapshot
Semi‐empirical calculations of molecular trajectories: Method and applications to some simple molecular systems
inferredcites →https://doi.org/10.1006/jcat.1995.1304openalex-snapshot
Monomolecular Conversion of Light Alkanes over H-ZSM-5
inferredcites →https://doi.org/10.1006/jcat.1997.1574openalex-snapshot
Mechanisms of Hydrocarbon Conversion in Zeolites: A Quantum Mechanical Study
inferredcites →https://doi.org/10.1006/jcat.1997.1860openalex-snapshot
Dehydrogenation of Light Alkanes over Zeolites
inferredcites →https://doi.org/10.1007/128_2011_128openalex-snapshot
Multiscale Modelling in Computational Heterogeneous Catalysis
inferredcites →https://doi.org/10.1016/0009-2614(95)01149-3openalex-snapshot
The mechanism of alkane activation over zeolite Brønsted acid sites. A density-functional study
inferredcites →https://doi.org/10.1016/0021-9517(91)90208-lopenalex-snapshot
Relation between properties and performance of zeolites in paraffin cracking
inferredcites →https://doi.org/10.1016/0021-9517(92)90273-kopenalex-snapshot
Monomolecular and bimolecular mechanisms of paraffin cracking: n-butane cracking catalyzed by HZSM-5
inferredcites →https://doi.org/10.1016/0025-5408(94)90159-7openalex-snapshot
Prediction of preferred proton locations in HMFI/benzene complexes by molecular mechanics calculations. Comparison with nmr, structural and calorimetric results
inferredcites →https://doi.org/10.1016/j.cplett.2005.10.149openalex-snapshot
A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolites
inferredcites →https://doi.org/10.1016/j.jcat.2005.04.017openalex-snapshot
Observation of a compensation relation for n-hexane adsorption in zeolites with different structures: implications for catalytic activity
inferredcites →https://doi.org/10.1016/j.jcat.2005.11.007openalex-snapshot
Understanding cage effects in the n-alkane conversion on zeolites
inferredcites →https://doi.org/10.1016/j.jcat.2011.01.022openalex-snapshot
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
inferredcites →https://doi.org/10.1016/j.molcata.2004.11.009openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.molcata.2004.11.012openalex-snapshot
Activity–acidity relationship for alkane cracking over zeolites: n-hexane cracking over HZSM-5
inferredcites →https://doi.org/10.1016/j.molcata.2006.03.068openalex-snapshot
Activation of C2–C4 alkanes over acid and bifunctional zeolite catalysts
inferredcites →https://doi.org/10.1016/s0926-860x(00)00495-6openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0926-860x(00)00648-7openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0926-860x(98)00301-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1387-1811(99)00204-8openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1387-1811(99)00205-xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ar200138nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cr00035a006openalex-snapshot
Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions
inferredcites →https://doi.org/10.1021/cr960406nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct2001655openalex-snapshot
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inferredcites →https://doi.org/10.1021/ct200654uopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ie50479a042openalex-snapshot
Chemistry of Cracking Catalysts
inferredcites →https://doi.org/10.1021/ie50479a043openalex-snapshot
Catalytic and Thermal Cracking of Pure Hydrocarbons: Mechanisms of Reaction
inferredcites →https://doi.org/10.1021/j150615a020openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja0717360openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp000417ropenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp0129030openalex-snapshot
Properties of C−C Bonds in n -Alkanes: Relevance to Cracking Mechanisms
inferredcites →https://doi.org/10.1021/jp021881uopenalex-snapshot
A Mechanistic Study of the Brønsted-Acid Catalysis ofn-Hexane → Propane + Propene, Featuring Carbonium Ions
inferredcites →https://doi.org/10.1021/jp056707vopenalex-snapshot
Reactivity of Isobutane on Zeolites: A First Principles Study
inferredcites →https://doi.org/10.1021/jp062814topenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp101262yopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp106011aopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp106536mopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp110334wopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp8073046openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp912269vopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp980674kopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp982538lopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp993194hopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jz101629dopenalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1019184004885openalex-snapshot
Solid-acid-catalyzed alkane cracking mechanisms: evidence from reactions of small probe molecules
inferredcites →https://doi.org/10.1038/309589a0openalex-snapshot
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inferredcites →https://doi.org/10.1038/nature06552openalex-snapshot
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inferredcites →https://doi.org/10.1039/b517914aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/b810189bopenalex-snapshot
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
inferredcites →https://doi.org/10.1039/c1fd00004gopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c2cp41147dopenalex-snapshot
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inferredcites →https://doi.org/10.1039/ft9918700663openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1323224openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1691018openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2166236openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2206785openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2834918openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.3243080openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.3265715openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.3664901openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.456010openalex-snapshot
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inferredcites →https://doi.org/10.1080/01442350802045446openalex-snapshot
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inferredcites →https://doi.org/10.1080/08927020601134969openalex-snapshot
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inferredcites →https://doi.org/10.1081/cr-100104387openalex-snapshot
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inferredcites →https://doi.org/10.1088/0953-8984/22/38/384201openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.72.1124openalex-snapshot
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inferredcites →https://doi.org/10.1126/science.1068053openalex-snapshot
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inferredcites →https://doi.org/10.1146/annurev.physchem.53.082301.113146openalex-snapshot
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inferred← citeshttps://doi.org/10.2139/ssrn.4646603openalex-extracted
inferred← citeshttps://doi.org/10.1002/9783527699827.ch40openalex-snapshot
Theoretical Tool Box for a Better Catalytic Understanding
inferred← citeshttps://doi.org/10.1002/cctc.201801493openalex-snapshot
The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective
inferred← citeshttps://doi.org/10.1002/chem.201500473openalex-snapshot
Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/chem.201800793openalex-snapshot
Impact of Zeolite Structure on Entropic–Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study
inferred← citeshttps://doi.org/10.1002/cite.201200201openalex-snapshot
Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites
inferred← citeshttps://doi.org/10.1002/cphc.201300931openalex-snapshot
Conversion of CO2 and C2H6 to Propanoic Acid over a Au‐Exchanged MCM‐22 Zeolite
inferred← citeshttps://doi.org/10.1002/cphc.201701084openalex-snapshot
Understanding Brønsted‐Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory
inferred← citeshttps://doi.org/10.1002/jcc.23968openalex-snapshot
A potential with low point charges for pure siliceous zeolites
inferred← citeshttps://doi.org/10.1016/b978-0-12-805057-6.00005-3openalex-snapshot
Theory of Zeolite Catalysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-805057-6.00006-5openalex-snapshot
Entropy Contributions to Transition State Modeling
inferred← citeshttps://doi.org/10.1016/j.apcata.2017.03.002openalex-snapshot
SO42−/TiO2 promotion on HZSM-5 for catalytic cracking of paraffin
inferred← citeshttps://doi.org/10.1016/j.apcata.2017.06.013openalex-snapshot
Promotion on light olefins production through modulating the reaction pathways for n-pentane catalytic cracking over ZSM-5 based catalysts
inferred← citeshttps://doi.org/10.1016/j.apcata.2023.119389openalex-snapshot
The effect of acid strength on the mechanism of catalytic pyrolysis reaction of n-hexane in ZSM5: A DFT study
inferred← citeshttps://doi.org/10.1016/j.carbon.2014.05.013openalex-snapshot
Insight into the activation of light alkanes over surface-modified carbon nanotubes from theoretical calculations
inferred← citeshttps://doi.org/10.1016/j.cej.2017.03.127openalex-snapshot
Effects of regeneration of ZSM-5 based catalysts on light olefins production in n-pentane catalytic cracking
inferred← citeshttps://doi.org/10.1016/j.ces.2026.124085openalex-snapshot
Reactive molecular dynamics simulations of the catalytic cracking of hydrocarbons on Metal-Doped Catalysts: The development of the ReaxFF force field
inferred← citeshttps://doi.org/10.1016/j.coche.2016.09.006openalex-snapshot
Challenges and opportunities for molecule-based management of chemical processes
inferred← citeshttps://doi.org/10.1016/j.fuel.2020.118101openalex-snapshot
Theoretical chemical kinetics for catalytic pyrolysis of methyl acetate over H-ZSM-5 zeolites
inferred← citeshttps://doi.org/10.1016/j.fuel.2024.130943openalex-snapshot
Design synthesis of ZSM-5 zeolite with yolk-shell structure by Oswald ripening for aromatization of coal-oil co-refining oils
inferred← citeshttps://doi.org/10.1016/j.jaap.2014.10.021openalex-snapshot
Experimental and modeling study of thermal and catalytic cracking of n-decane
inferred← citeshttps://doi.org/10.1016/j.jaap.2019.01.009openalex-snapshot
Roles of the free radical and carbenium ion mechanisms in pentane cracking to produce light olefins
inferred← citeshttps://doi.org/10.1016/j.jcat.2015.01.013openalex-snapshot
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
inferred← citeshttps://doi.org/10.1016/j.jcat.2015.04.015openalex-snapshot
The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites
inferred← citeshttps://doi.org/10.1016/j.jcat.2016.11.010openalex-snapshot
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
inferred← citeshttps://doi.org/10.1016/j.jcat.2017.12.009openalex-snapshot
Activation of oxygen on (NH3Cu NH3)+ in NH3-SCR over Cu-CHA
inferred← citeshttps://doi.org/10.1016/j.jcat.2020.12.008openalex-snapshot
Adsorption and cracking of propane by zeolites of different pore size
inferred← citeshttps://doi.org/10.1016/j.jcat.2021.08.048openalex-snapshot
Challenges for the theoretical description of the mechanism and kinetics of reactions catalyzed by zeolites
inferred← citeshttps://doi.org/10.1016/j.jcat.2024.115482openalex-snapshot
The future of computational catalysis
inferred← citeshttps://doi.org/10.1016/j.mcat.2023.112944openalex-snapshot
Formaldehyde production using methanol and heterogeneous solid catalysts: A comprehensive review
inferred← citeshttps://doi.org/10.1016/j.micromeso.2015.10.030openalex-snapshot
Influence of the Si/Al ratio and Al distribution on the H-ZSM-5 lattice and Brønsted acid site characteristics
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00896openalex-snapshot
Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c00045openalex-snapshot
Insights into the Reaction of 1-Butene Catalytic Cracking in HZSM-5 from First-Principles: Reaction Mechanism and Microkinetics Research
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c01989openalex-snapshot
Insights into the Role of Framework and Nonframework Aluminum in the Protolytic Reaction of Carbon–Carbon and Tertiary Carbon–Hydrogen Bonds of Isobutane
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c06969openalex-snapshot
Thermodynamic Insight into Thermal Cracking of n-Hexane in the H-FAU Zeolite
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c01403openalex-snapshot
First-Principles Study of n-Butane Monomolecular Cracking and Dehydrogenation on Two-Dimensional-Zeolite Model Systems: Reaction Mechanisms and Effects of Spatial Confinement
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b01715openalex-snapshot
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites
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.5b07457openalex-snapshot
Hexane Cracking on ZSM-5 and Faujasite Zeolites: a QM/MM/QCT Study
inferred← citeshttps://doi.org/10.1021/acscatal.1c01588openalex-snapshot
Acid Sites of Phosphorus-Modified Zeosils
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.3c01932openalex-snapshot
Surface Diffusion Barriers and Catalytic Activity Driven by Terminal Groups at Zeolite Catalysts
inferred← citeshttps://doi.org/10.1021/acscatal.4c05323openalex-snapshot
Optimizing Ethylene Production through Enhanced Monomolecular β-Scission in Confined Catalytic Cracking of Olefin
inferred← citeshttps://doi.org/10.1021/acscatal.5b02139openalex-snapshot
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy
inferred← citeshttps://doi.org/10.1021/acscatal.6b01025openalex-snapshot
Monomolecular Cracking Rates of Light Alkanes over Zeolites Determined by IR Operando Spectroscopy
inferred← citeshttps://doi.org/10.1021/acscatal.6b01160openalex-snapshot
Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA
inferred← citeshttps://doi.org/10.1021/acscatal.6b03646openalex-snapshot
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites
inferred← citeshttps://doi.org/10.1021/acscatal.7b03218openalex-snapshot
A Career in Catalysis: Alexis T. Bell
inferred← citeshttps://doi.org/10.1021/acscatal.7b03676openalex-snapshot
Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research
inferred← citeshttps://doi.org/10.1021/acscatal.8b01779openalex-snapshot
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5
inferred← citeshttps://doi.org/10.1021/acscatal.9b01466openalex-snapshot
Effect of Zeolite Topology and Reactor Configuration on the Direct Conversion of CO2 to Light Olefins and Aromatics
inferred← citeshttps://doi.org/10.1021/jacs.3c14305openalex-snapshot
Spatiotemporal Heterogeneity of Temperature and Catalytic Activation within Individual Catalyst Particles
inferred← citeshttps://doi.org/10.1021/jacs.5b11355openalex-snapshot
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane
inferred← citeshttps://doi.org/10.1021/jp402506mopenalex-snapshot
Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI
inferred← citeshttps://doi.org/10.1021/jp409479hopenalex-snapshot
The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts
inferred← citeshttps://doi.org/10.1021/jp502804qopenalex-snapshot
Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol
inferred← citeshttps://doi.org/10.1038/s41467-025-64524-6openalex-snapshot
Microenvironment engineering unveils surface methoxy species origination in zeolite-catalyzed methanol chemistry under mild conditions
inferred← citeshttps://doi.org/10.1039/c3cp52821aopenalex-snapshot
Free energy barriers for CO 2 and N 2 in zeolite NaKA: an ab initio molecular dynamics approach
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/c5cs00029gopenalex-snapshot
Advances in theory and their application within the field of zeolite chemistry
inferred← citeshttps://doi.org/10.1039/c5cy02073eopenalex-snapshot
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
inferred← citeshttps://doi.org/10.1039/c6cc03320bopenalex-snapshot
Simultaneous realization of high catalytic activity and stability for catalytic cracking of n-heptane on highly exposed (010) crystal planes of nanosheet ZSM-5 zeolite
inferred← citeshttps://doi.org/10.1039/c7fd00208dopenalex-snapshot
The challenge of catalyst prediction
inferred← citeshttps://doi.org/10.1039/c8cs00398jopenalex-snapshot
Towards operando computational modeling in heterogeneous catalysis
inferred← citeshttps://doi.org/10.1039/d4sc00603hopenalex-snapshot
Selectivity descriptors of the catalytic n -hexane cracking process over 10-membered ring zeolites
inferred← citeshttps://doi.org/10.1063/1.4954659openalex-snapshot
A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite
inferred← citeshttps://doi.org/10.1080/00268976.2014.952696openalex-snapshot
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
inferred← citeshttps://doi.org/10.1080/01614940.2018.1446683openalex-snapshot
Characterization of acid-base catalysts through model reactions
inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-060713-040032openalex-snapshot
Experimental and Theoretical Methods in Kinetic Studies of Heterogeneously Catalyzed Reactions
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2417201/v1openalex-snapshot
Observation of spatiotemporal temperature-dependent catalytic activation within individual catalyst particle at work
inferred← citeshttps://doi.org/10.26434/chemrxiv.14225942openalex-snapshot
On the Acid Sites of Phosphorous Modified Zeosils
inferred← citeshttps://doi.org/10.26434/chemrxiv.14225942.v1openalex-snapshot
On the Acid Sites of Phosphorous Modified Zeosils
inferred← citeshttps://doi.org/10.3390/catal11070807openalex-snapshot
A Review of Recent Developments in Molecular Dynamics Simulations of the Photoelectrochemical Water Splitting Process
inferred← citeshttps://doi.org/10.70675/d372cecfzc77az4090z9755z7f4f48cb78beopenalex-snapshot
Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics
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