Research graph
References from Topology-Dependent Free-Energy Barriers Underlying Activity Differences in Toluene Disproportionation over HZSM-5 and HMCM-22 Zeolites. Local targets link to admitted publications; unresolved targets remain external evidence.
Evaluating the Environmental Sustainability of Alternative Ways to Produce Benzene, Toluene, and Xylene
10.1021/acssuschemeng.3c06996 · 2024 · External reference
Benzene, Toluene, and Xylene (BTX) Production from Catalytic Fast Pyrolysis of Biomass: A Review
10.1021/acssuschemeng.3c01202 · 2023 · External reference
Synthesis of p-Xylene from Ethylene
10.1021/ja307612b · 2012 · External reference
CO2 Hydrogenation Toward Toluene Methylation for Selective Para-Xylene Synthesis
10.1038/s41467-025-67695-4 · 2026 · External reference
Highly Selective p-Xylene Separation from Mixtures of C8 Aromatics by a Nonporous Molecular Apohost
10.1021/jacs.3c07198 · 2023 · External reference
Friedel–Crafts Alkylation of Toluene by Methyl Mercaptan: Effect of Topology and Acidity of Zeolite Catalysts
10.1021/acscatal.3c06088 · 2024 · External reference
Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
10.1021/acs.chemrev.2c00896 · 2023 · External reference
Applications of Zeolites in Sustainable Chemistry
10.1016/j.chempr.2017.10.009 · 2017 · External reference
Recent Advances in Reactions of Alkylbenzenes over Novel Zeolites: The Effects of Zeolite Structure and Morphology
10.1080/01614940.2014.946846 · 2014 · External reference
A Stable Zeolite with Atomically Ordered and Interconnected Mesopore Channel
10.1038/s41586-024-08206-1 · 2024 · External reference
Unresolved reference
External reference
Discovery of Ketene/Acetyl as a Potential Receptor for Hydrogen-Transfer Reactions in Zeolites
10.1038/s41467-024-55514-1 · 2025 · External reference
Resolving the Relations between Methanol and Ketene/Acetyl within HSAPO-34 in the Bifunctional Syngas-to-Olefin Process
10.1021/acscatal.4c07790 · 2025 · External reference
Atomistic Insights into How Zeolite Acidity and Topology Control the Activity and Propylene Selectivity in Hexane Cracking
10.1021/acscatal.5c07148 · 2026 · External reference
Selective Formation of p-Xylene with Disproportionation of Toluene over MCM-22 Catalysts
10.1016/s1387-1811(98)00114-0 · 1998 · External reference
Catalytic Properties of Zeolites MCM-22 and NU-87 in Disproportionation of Toluene
10.1023/a:1022561832428 · 2003 · External reference
Selective p-Xylene Formation upon Toluene Disproportionation over MCM-22 and ZSM-5 Zeolites Modified with Indium
10.1016/j.catcom.2005.02.004 · 2005 · External reference
H-MCM-22 Zeolitic Catalysts Modified by Chemical Liquid Deposition for Shape-Selective Disproportionation of Toluene
10.1007/s10934-006-8030-5 · 2006 · External reference
Synthesis, Crystal Structure, Characterization, and Catalytic Properties of TNU-9
10.1021/ja073109g · 2007 · External reference
Confinement in a Zeolite and Zeolite Catalysis
10.1021/acs.accounts.1c00274 · 2021 · External reference
Towards a Molecular Understanding of Shape Selectivity
10.1038/nature06552 · 2008 · External reference
Selective Production of Light Olefins over Zeolite Catalysts: Impacts of Topology, Acidity, and Particle Size
10.1016/j.micromeso.2022.112353 · 2023 · External reference
New Insights into the Effects of Acid Strength on the Solid Acid-Catalyzed Reaction: Theoretical Calculation Study of Olefinic Hydrocarbon Protonation Reaction
10.1021/jp103247f · 2010 · External reference
Implications of Transition State Confinement within Small Voids for Acid Catalysis
10.1021/jp5050095 · 2014 · External reference
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions
10.1021/jacsau.1c00544 · 2022 · External reference
The Effects of Local Structural Relaxation on Aluminum Siting within H-ZSM-5
10.1007/bf00764087 · 1991 · External reference
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study
10.1021/ja102261m · 2010 · External reference
Identifying the Key Steps Determining the Selectivity of Toluene Methylation with Methanol over HZSM-5
10.1038/s41467-021-24098-5 · 2021 · External reference
Methanol to Olefins over H-MCM-22 Zeolite: Theoretical Study on the Catalytic Roles of Various Pores
10.1021/cs501232r · 2015 · External reference
Theoretical Insights into the Mechanism of Olefin Elimination in the Methanol-to-Olefin Process over HZSM-5, HMOR, HBETA, and HMCM-22 Zeolites
10.1021/jp5005055 · 2014 · External reference
QUICKSTEP: Fast and Accurate Density Functional Calculations using a Mixed Gaussian and Plane Waves Approach
10.1016/j.cpc.2004.12.014 · 2005 · External reference
A Hybrid Gaussian and Plane Wave Density Functional Scheme
10.1080/00268979709482119 · 1997 · External reference
The Gaussian and Augmented-Plane-Wave Density Functional Method for Ab Initio Molecular Dynamics Simulations
10.1007/s002140050523 · 1999 · External reference
Comment on Generalized Gradient Approximation Made Simple
10.1103/physrevlett.80.890 · 1998 · External reference
Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP Density Functional Approximations and 29 Others Against Representative Databases for Diverse Bond Energies and Barrier Heights in Catalysis
10.1063/1.3382342 · 2010 · External reference
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
10.1063/1.3382344 · 2010 · External reference
Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher Than C6 Dispersion Coefficients
10.1021/acs.jctc.5b00400 · 2015 · External reference
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
10.1002/jcc.21759 · 2011 · External reference
Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases
10.1063/1.2770708 · 2007 · External reference
Separable Dual-Space Gaussian Pseudopotentials
10.1103/physrevb.54.1703 · 1996 · External reference
A Molecular Dynamics Method for Simulations in the Canonical Ensemble
10.1080/00268978400101201 · 1984 · External reference
Nosé-Hoover Chains: The Canonical Ensemble via Continuous Dynamics
10.1063/1.463940 · 1992 · External reference
Escaping Free-Energy Minima
10.1073/pnas.202427399 · 2002 · External reference
Equilibrium Free Energies from Nonequilibrium Metadynamics
10.1103/physrevlett.96.090601 · 2006 · External reference
Blue Moon Sampling, Vectorial Reaction Coordinates, and Unbiased Constrained Dynamics
10.1002/cphc.200400669 · 2005 · External reference
Blue Moon Approach to Rare Events
10.1080/0892702042000270214 · 2004 · External reference
Tracing the Minimum-Energy Path on the Free-Energy Surface
10.1063/1.1948367 · 2005 · External reference
Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5
10.1021/cs400706e · 2013 · External reference
Light Olefin Diffusion During the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors
10.1021/jacs.9b10249 · 2020 · External reference
Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes Through Small-Pore Zeolites
10.1002/anie.202017025 · 2021 · External reference
Deciphering the Diffusion-Improved Selectivity of Ethylene Mediated by the Mesoscale Spatial Pattern of Aromatics in Zeolite-Catalyzed Methanol-to-Olefin Processes
10.1021/jacsau.5c00045 · 2025 · External reference
Shape-Selective Reactions with Zeolite Catalysts: II. Selective Disproportionation of Toluene to Produce Benzene and p-Xylene
10.1016/0021-9517(81)90174-3 · 1981 · External reference
Kinetics of Toluene Disproportionation over Unmodified and Modified ZSM-5 Zeolites
10.1021/ie00013a008 · 1993 · External reference
On the Mechanism of Toluene Disproportionation in a Zeolite Environment
10.1021/ja00142a007 · 1995 · External reference
Acid-Catalyzed Synthesis of Mono- and Dialkyl Benzenes over Zeolites: Active Sites, Zeolite Topology, and Reaction Mechanisms
10.1081/cr-120005741 · 2002 · External reference
The Roles of Acidity and Structure of Zeolite for Catalyzing Toluene Alkylation with Methanol to Xylene
10.1016/j.micromeso.2005.08.021 · 2006 · External reference
Catalytic Performance of MCM-22 Zeolite for Alkylation of Toluene with Methanol
10.1016/j.cattod.2004.06.008 · 2004 · External reference
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane
10.1021/jacs.5b11355 · 2016 · External reference
Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes Through Small-Pore Zeolites
10.1002/anie.202017025 · ExternalCitation · doi-reference
Blue Moon Sampling, Vectorial Reaction Coordinates, and Unbiased Constrained Dynamics
10.1002/cphc.200400669 · ExternalCitation · doi-reference
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
10.1002/jcc.21759 · ExternalCitation · doi-reference
The Effects of Local Structural Relaxation on Aluminum Siting within H-ZSM-5
10.1007/bf00764087 · ExternalCitation · doi-reference
The Gaussian and Augmented-Plane-Wave Density Functional Method for Ab Initio Molecular Dynamics Simulations
10.1007/s002140050523 · ExternalCitation · doi-reference
H-MCM-22 Zeolitic Catalysts Modified by Chemical Liquid Deposition for Shape-Selective Disproportionation of Toluene
10.1007/s10934-006-8030-5 · ExternalCitation · doi-reference
Shape-Selective Reactions with Zeolite Catalysts: II. Selective Disproportionation of Toluene to Produce Benzene and p-Xylene
10.1016/0021-9517(81)90174-3 · ExternalCitation · doi-reference
Selective p-Xylene Formation upon Toluene Disproportionation over MCM-22 and ZSM-5 Zeolites Modified with Indium
10.1016/j.catcom.2005.02.004 · ExternalCitation · doi-reference
Catalytic Performance of MCM-22 Zeolite for Alkylation of Toluene with Methanol
10.1016/j.cattod.2004.06.008 · ExternalCitation · doi-reference
Applications of Zeolites in Sustainable Chemistry
10.1016/j.chempr.2017.10.009 · ExternalCitation · doi-reference
QUICKSTEP: Fast and Accurate Density Functional Calculations using a Mixed Gaussian and Plane Waves Approach
10.1016/j.cpc.2004.12.014 · ExternalCitation · doi-reference
The Roles of Acidity and Structure of Zeolite for Catalyzing Toluene Alkylation with Methanol to Xylene
10.1016/j.micromeso.2005.08.021 · ExternalCitation · doi-reference
Selective Production of Light Olefins over Zeolite Catalysts: Impacts of Topology, Acidity, and Particle Size
10.1016/j.micromeso.2022.112353 · ExternalCitation · doi-reference
Selective Formation of p-Xylene with Disproportionation of Toluene over MCM-22 Catalysts
10.1016/s1387-1811(98)00114-0 · ExternalCitation · doi-reference
Confinement in a Zeolite and Zeolite Catalysis
10.1021/acs.accounts.1c00274 · ExternalCitation · doi-reference
Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
10.1021/acs.chemrev.2c00896 · ExternalCitation · doi-reference
Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher Than C6 Dispersion Coefficients
10.1021/acs.jctc.5b00400 · ExternalCitation · doi-reference
Friedel–Crafts Alkylation of Toluene by Methyl Mercaptan: Effect of Topology and Acidity of Zeolite Catalysts
10.1021/acscatal.3c06088 · ExternalCitation · doi-reference
Resolving the Relations between Methanol and Ketene/Acetyl within HSAPO-34 in the Bifunctional Syngas-to-Olefin Process
10.1021/acscatal.4c07790 · ExternalCitation · doi-reference
Atomistic Insights into How Zeolite Acidity and Topology Control the Activity and Propylene Selectivity in Hexane Cracking
10.1021/acscatal.5c07148 · ExternalCitation · doi-reference
Benzene, Toluene, and Xylene (BTX) Production from Catalytic Fast Pyrolysis of Biomass: A Review
10.1021/acssuschemeng.3c01202 · ExternalCitation · doi-reference
Evaluating the Environmental Sustainability of Alternative Ways to Produce Benzene, Toluene, and Xylene
10.1021/acssuschemeng.3c06996 · ExternalCitation · doi-reference
Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5
10.1021/cs400706e · ExternalCitation · doi-reference
Methanol to Olefins over H-MCM-22 Zeolite: Theoretical Study on the Catalytic Roles of Various Pores
10.1021/cs501232r · ExternalCitation · doi-reference
Kinetics of Toluene Disproportionation over Unmodified and Modified ZSM-5 Zeolites
10.1021/ie00013a008 · ExternalCitation · doi-reference
On the Mechanism of Toluene Disproportionation in a Zeolite Environment
10.1021/ja00142a007 · ExternalCitation · doi-reference
Synthesis, Crystal Structure, Characterization, and Catalytic Properties of TNU-9
10.1021/ja073109g · ExternalCitation · doi-reference
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study
10.1021/ja102261m · ExternalCitation · doi-reference
Synthesis of p-Xylene from Ethylene
10.1021/ja307612b · ExternalCitation · doi-reference
Highly Selective p-Xylene Separation from Mixtures of C8 Aromatics by a Nonporous Molecular Apohost
10.1021/jacs.3c07198 · ExternalCitation · doi-reference
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane
10.1021/jacs.5b11355 · ExternalCitation · doi-reference
Light Olefin Diffusion During the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors
10.1021/jacs.9b10249 · ExternalCitation · doi-reference
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions
10.1021/jacsau.1c00544 · ExternalCitation · doi-reference
Deciphering the Diffusion-Improved Selectivity of Ethylene Mediated by the Mesoscale Spatial Pattern of Aromatics in Zeolite-Catalyzed Methanol-to-Olefin Processes
10.1021/jacsau.5c00045 · ExternalCitation · doi-reference
New Insights into the Effects of Acid Strength on the Solid Acid-Catalyzed Reaction: Theoretical Calculation Study of Olefinic Hydrocarbon Protonation Reaction
10.1021/jp103247f · ExternalCitation · doi-reference
Theoretical Insights into the Mechanism of Olefin Elimination in the Methanol-to-Olefin Process over HZSM-5, HMOR, HBETA, and HMCM-22 Zeolites
10.1021/jp5005055 · ExternalCitation · doi-reference
Implications of Transition State Confinement within Small Voids for Acid Catalysis
10.1021/jp5050095 · ExternalCitation · doi-reference
Catalytic Properties of Zeolites MCM-22 and NU-87 in Disproportionation of Toluene
10.1023/a:1022561832428 · ExternalCitation · doi-reference
Towards a Molecular Understanding of Shape Selectivity
10.1038/nature06552 · ExternalCitation · doi-reference
Identifying the Key Steps Determining the Selectivity of Toluene Methylation with Methanol over HZSM-5
10.1038/s41467-021-24098-5 · ExternalCitation · doi-reference
Discovery of Ketene/Acetyl as a Potential Receptor for Hydrogen-Transfer Reactions in Zeolites
10.1038/s41467-024-55514-1 · ExternalCitation · doi-reference
CO2 Hydrogenation Toward Toluene Methylation for Selective Para-Xylene Synthesis
10.1038/s41467-025-67695-4 · ExternalCitation · doi-reference
A Stable Zeolite with Atomically Ordered and Interconnected Mesopore Channel
10.1038/s41586-024-08206-1 · ExternalCitation · doi-reference
Tracing the Minimum-Energy Path on the Free-Energy Surface
10.1063/1.1948367 · ExternalCitation · doi-reference
Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases
10.1063/1.2770708 · ExternalCitation · doi-reference
Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP Density Functional Approximations and 29 Others Against Representative Databases for Diverse Bond Energies and Barrier Heights in Catalysis
10.1063/1.3382342 · ExternalCitation · doi-reference
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
10.1063/1.3382344 · ExternalCitation · doi-reference
Nosé-Hoover Chains: The Canonical Ensemble via Continuous Dynamics
10.1063/1.463940 · ExternalCitation · doi-reference
Escaping Free-Energy Minima
10.1073/pnas.202427399 · ExternalCitation · doi-reference
A Molecular Dynamics Method for Simulations in the Canonical Ensemble
10.1080/00268978400101201 · ExternalCitation · doi-reference
A Hybrid Gaussian and Plane Wave Density Functional Scheme
10.1080/00268979709482119 · ExternalCitation · doi-reference
Recent Advances in Reactions of Alkylbenzenes over Novel Zeolites: The Effects of Zeolite Structure and Morphology
10.1080/01614940.2014.946846 · ExternalCitation · doi-reference
Blue Moon Approach to Rare Events
10.1080/0892702042000270214 · ExternalCitation · doi-reference
Acid-Catalyzed Synthesis of Mono- and Dialkyl Benzenes over Zeolites: Active Sites, Zeolite Topology, and Reaction Mechanisms
10.1081/cr-120005741 · ExternalCitation · doi-reference
Separable Dual-Space Gaussian Pseudopotentials
10.1103/physrevb.54.1703 · ExternalCitation · doi-reference
Comment on Generalized Gradient Approximation Made Simple
10.1103/physrevlett.80.890 · ExternalCitation · doi-reference
Equilibrium Free Energies from Nonequilibrium Metadynamics
10.1103/physrevlett.96.090601 · ExternalCitation · doi-reference
