The Haag–Dessau mechanism of protolytic cracking of alkanes
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journal
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April 2000 |
Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling
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December 2009 |
Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling
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September 2010 |
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
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April 2011 |
Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI
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November 2012 |
Kinetics of n -hexane cracking over ZSM-5 zeolites – Effect of crystal size on effectiveness factor and catalyst lifetime
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journal
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October 2012 |
Limitation of n-hexane and 3-methylpentane conversion over zeolite ZSM-5 by intracrystalline diffusion
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March 1990 |
Transport and reactivity of hydrocarbon molecules in a shape-selective zeolite
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journal
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January 1981 |
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n -Butane
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March 2016 |
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n -Alkanes on Brønsted Acid Sites in Zeolites
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May 2015 |
Observation of a compensation relation for monomolecular alkane cracking by zeolites: the dominant role of reactant sorption
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May 2004 |
Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites
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February 2009 |
Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions
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December 2005 |
The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis
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journal
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August 2011 |
Observation of a compensation relation for n-hexane adsorption in zeolites with different structures: implications for catalytic activity
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July 2005 |
Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites
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journal
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April 1999 |
Theoretical Simulation of n-Alkane Cracking on Zeolites
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May 2010 |
Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI
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journal
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June 2013 |
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
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journal
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May 2011 |
Effect of the Zeolite Nanocavity on the Reaction Mechanism of n-Hexane Cracking: A Density Functional Theory Study
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journal
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April 2010 |
Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5
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journal
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October 2012 |
n -Butane Monomolecular Cracking on Acidic Zeolites: A Density Functional Study
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journal
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July 2008 |
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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February 2000 |
Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts
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January 1999 |
Mechanisms of Hydrocarbon Conversion in Zeolites: A Quantum Mechanical Study
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August 1997 |
Quantumchemical study of the isobutane cracking on zeolites
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October 1996 |
Activation of C−H and C−C Bonds by an Acidic Zeolite: A Density Functional Study
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journal
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January 1996 |
The mechanism of alkane activation over zeolite Brønsted acid sites. A density-functional study
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December 1995 |
A Theoretical Description for the Monomolecular Cracking of C-C Bonds over Acidic Zeolites
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April 1995 |
Ab initio calculations of free-energy reaction barriers
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January 2008 |
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
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journal
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July 2012 |
Effects of Si/Al Ratio on the Distribution of Framework Al and on the Rates of Alkane Monomolecular Cracking and Dehydrogenation in H-MFI
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journal
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December 2013 |
The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites
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journal
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September 2015 |
Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis
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journal
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April 2012 |
Computational characterization of zeolite porous networks: an automated approach
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journal
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January 2011 |
Aluminum Siting in the ZSM-22 and Theta-1 Zeolites Revisited: A QM/MM Study
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journal
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January 2008 |
Ordered silicon vacancies in the framework structure of the zeolite catalyst SSZ-74
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journal
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July 2008 |
Atomistic Simulations of Structural Defects and Water Occluded in SSZ-74 Zeolite
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journal
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May 2009 |
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
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journal
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July 2012 |
First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions
- Van Speybroeck, Veronique; Van der Mynsbrugge, Jeroen; Vandichel, Matthias
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Journal of the American Chemical Society, Vol. 133, Issue 4
https://doi.org/10.1021/ja1073992
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journal
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February 2011 |
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5
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journal
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February 2012 |
Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts
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August 2012 |
Synthesis and structure of synthetic zeolite ZSM-11
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journal
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September 1978 |
Guest/Host Relationships in the Synthesis of the Novel Cage-Based Zeolites SSZ-35, SSZ-36, and SSZ-39
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December 1999 |
MCM-22: A Molecular Sieve with Two Independent Multidimensional Channel Systems
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journal
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June 1994 |
DFT studies on the location and acid strength of Brönsted acid sites in MCM-22 zeolite
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journal
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February 2006 |
A DFT study on the distributions of Al and Brönsted acid sites in zeolite MCM-22
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journal
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March 2011 |
Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies
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journal
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January 2015 |
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks
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June 2008 |
Systematic optimization of long-range corrected hybrid density functionals
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journal
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February 2008 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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journal
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January 2008 |
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data
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journal
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January 2000 |
Combined ab initio/empirical approach for optimization of Lennard–Jones parameters
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journal
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December 1998 |
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
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January 2009 |
Efficient exploration of reaction paths via a freezing string method
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journal
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December 2011 |
An algorithm for the location of transition states
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August 1986 |
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
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journal
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January 2009 |
Adsorption of C2−C8 n -Alkanes in Zeolites
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journal
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September 2010 |
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies
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March 2011 |
Vibrational modes in partially optimized molecular systems
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journal
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June 2007 |
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
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journal
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August 2010 |
Effects of Pore and Cage Topology on the Thermodynamics of n -Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature
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January 2017 |
Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol
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journal
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September 2014 |
Escaping free-energy minima
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journal
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September 2002 |
A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions †
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April 2005 |
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
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journal
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October 2002 |
Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5
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journal
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October 2013 |
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations
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journal
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June 2014 |
Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics
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May 2015 |
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
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journal
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January 2014 |
Advances in theory and their application within the field of zeolite chemistry
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journal
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January 2015 |
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K
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journal
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August 2016 |
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
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January 2017 |