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Adsorption and cracking of propane by zeolites of different pore size
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journal
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March 2021 |
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Monomolecular Cracking Rates of Light Alkanes over Zeolites Determined by IR Operando Spectroscopy
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journal
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June 2016 |
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Theoretical Simulation of n-Alkane Cracking on Zeolites
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journal
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May 2010 |
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Nudged elastic band method for finding minimum energy paths of transitions
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conference
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November 2011 |
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Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
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journal
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February 1977 |
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Accurate redetermination of crystal structure of dehydrated zeolite A. Absence of near zero coordination of sodium. Refinement of silicon,aluminum-ordered superstructure
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journal
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July 1980 |
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On the Role of the Pore Size and Tortuosity for Sorption of Alkanes in Molecular Sieves
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journal
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February 1997 |
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A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
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journal
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October 1999 |
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Conversion of n-hexane and n-dodecane over H-ZSM-5, H-Y and Al-MCM-41 at supercritical conditions
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journal
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September 2017 |
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Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n -Butane in Brønsted Acidic Zeolites
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journal
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March 2017 |
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Adsorbed carbocations as transition states in heterogeneous acid catalyzed transformations of hydrocarbons
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journal
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July 1999 |
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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 |
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Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n -Butane
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journal
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March 2016 |
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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journal
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December 2000 |
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The Strength of Brønsted Acid Sites in Microporous Aluminosilicates
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journal
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August 2015 |
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Entropy considerations in monomolecular cracking of alkanes on acidic zeolites
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journal
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January 2008 |
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The catalytic diversity of zeolites: confinement and solvation effects within voids of molecular dimensions
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journal
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January 2013 |
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Silica-ZSM-22: synthesis and single crystal structure refinement
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journal
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September 1987 |
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Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
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October 1974 |
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Brønsted Acid Site and Pore Controlled Siting of Alkane Sorption in Acidic Molecular Sieves
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July 1997 |
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Configurational bias Monte Carlo: a new sampling scheme for flexible chains
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journal
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January 1992 |
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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 |
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Acid strength of zeolitic Brønsted sites—Dependence on dielectric properties
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journal
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February 2019 |
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n-Hexane cracking at high pressures on H-ZSM-5, H-BEA, H-MOR, and USY for endothermic reforming
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journal
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May 2014 |
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Reaction Intermediates in Acid Catalysis by Zeolites: Prediction of the Relative Tendency To Form Alkoxides or Carbocations as a Function of Hydrocarbon Nature and Active Site Structure
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journal
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February 2004 |
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Escaping free-energy minima
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journal
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September 2002 |
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Toward More Complete Descriptors of Reactivity in Catalysis by Solid Acids
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journal
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July 2016 |
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From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
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High Pressure Cracking of n-Hexane Over H-ZSM-5
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journal
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February 2013 |
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A perspective on catalysis in solid acids
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journal
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July 2019 |
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
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Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites
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journal
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February 2009 |
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Impact of acid site speciation and spatial gradients on zeolite catalysis
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journal
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November 2020 |
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Catalytic and Thermal Cracking of Pure Hydrocarbons: Mechanisms of Reaction
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November 1949 |
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n -Butane Monomolecular Cracking on Acidic Zeolites: A Density Functional Study
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journal
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July 2008 |
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Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n -Alkanes on Brønsted Acid Sites in Zeolites
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May 2015 |
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Methods for Characterizing Zeolite Acidity
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journal
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May 1995 |
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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 |
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TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites
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November 2013 |
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
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Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm
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January 2019 |
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Brønsted acidity in zeolites measured by deprotonation energy
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May 2022 |
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Ab-initio simulations of materials using VASP: Density-functional theory and beyond
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journal
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October 2008 |
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Impact of Zeolite Structure on Entropic-Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study
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journal
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March 2018 |
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The Haag–Dessau mechanism of protolytic cracking of alkanes
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journal
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April 2000 |
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Catalytic activity of Brønsted acid sites in zeolites: Intrinsic activity, rate-limiting step, and influence of the local structure of the acid sites
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journal
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December 2006 |
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Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics/Molecular Mechanics ab Initio Study on Zeolites
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journal
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February 1998 |
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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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April 1987 |
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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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journal
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January 2018 |
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Continuum-configurational-bias Monte Carlo simulations of long-chain alkanes
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September 1993 |
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Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts
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January 1999 |
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Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
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Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
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Are carbenium and carbonium ions reaction intermediates in zeolite-catalyzed reactions?
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journal
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March 2008 |
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Impact of Controlling the Site Distribution of Al Atoms on Catalytic Properties in Ferrierite-Type Zeolites
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journal
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September 2010 |
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What Is Measured When Measuring Acidity in Zeolites with Probe Molecules?
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journal
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January 2019 |
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Novel scheme to study structural and thermal properties of continuously deformable molecules
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journal
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March 1992 |
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Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites
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journal
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April 1999 |
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Structure of dealuminated Linde Y-zeolite; Si139.7Al52.3O384 and Si173.1Al18.9O384: presence of non-framework Al species
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journal
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September 1984 |
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Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes
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journal
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May 1999 |
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A geometric solution to the largest-free-sphere problem in zeolite frameworks
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journal
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March 2006 |
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Dynamical corrections to transition state theory for multistate systems: Surface self‐diffusion in the rare‐event regime
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journal
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January 1985 |
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Alkane sorption in molecular sieves: The contribution of ordering, intermolecular interactions, and sorption on Brønsted acid sites
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journal
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January 1997 |