Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

(2017) P. Cnudde et al.   JOURNAL OF CATALYSIS

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

(2017) Amber Janda et al.   Journal of Physical Chemistry C

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites

(2017) Jeroen Van der Mynsbrugge et al.   ACS Catalysis

Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

(2017) Evgeny A. Pidko   ACS Catalysis

On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

(2016) J. Hajek et al.   JOURNAL OF CATALYSIS

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

(2016) Yi-Pei Li et al.   Journal of Chemical Theory and Computation

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

(2016) Amber Janda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Monomolecular Cracking Rates of Light Alkanes over Zeolites Determined by IR Operando Spectroscopy

(2016) Haoguang Li et al.   ACS Catalysis

Advances in theory and their application within the field of zeolite chemistry

(2015) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

(2015) Kristof De Wispelaere et al.   CHEMISTRY-A EUROPEAN JOURNAL

The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites

(2015) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

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

(2015) Yi-Pei Li et al.   Journal of Physical Chemistry C

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

(2015) Amber Janda et al.   Journal of Physical Chemistry C

Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite

(2015) GiovanniMaria Piccini et al.   Journal of Physical Chemistry C

The Strength of Brønsted Acid Sites in Microporous Aluminosilicates

(2015) Andrew J. Jones et al.   ACS Catalysis

Factors Controlling the Acidity of Zeolites

(2014) Mercedes Boronat et al.   CATALYSIS LETTERS

Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations

(2014) Jeroen Van der Mynsbrugge et al.   ChemCatChem

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

(2014) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Acid strength and solvation in catalysis by MFI zeolites and effects of the identity, concentration and location of framework heteroatoms

(2014) Andrew J. Jones et al.   JOURNAL OF CATALYSIS

Effect of Anharmonicity on Adsorption Thermodynamics

(2014) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol

(2014) Joseph Gomes et al.   Journal of Physical Chemistry C

Quantitatively Probing the Al Distribution in Zeolites

(2014) Aleksei Vjunov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of Temperature on the Adsorption of Short Alkanes in the Zeolite SSZ-13—Adapting Adsorption Isotherms to Microporous Materials

(2014) Tao Jiang et al.   ACS Catalysis

The Acidity of Zeolites: Concepts, Measurements and Relation to Catalysis: A Review on Experimental and Theoretical Methods for the Study of Zeolite Acidity

(2013) E.G. Derouane et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

The catalytic diversity of zeolites: confinement and solvation effects within voids of molecular dimensions

(2013) Rajamani Gounder et al.   CHEMICAL COMMUNICATIONS

Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI

(2013) Shaama Mallikarjun Sharada et al.   Journal of Physical Chemistry C

Effects of Si/Al Ratio on the Distribution of Framework Al and on the Rates of Alkane Monomolecular Cracking and Dehydrogenation in H-MFI

(2013) Amber Janda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5

(2013) Samuel L. C. Moors et al.   ACS Catalysis

Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis

(2012) J. Dědeček et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Kinetics of n -hexane cracking over ZSM-5 zeolites – Effect of crystal size on effectiveness factor and catalyst lifetime

(2012) Hiroki Konno et al.   CHEMICAL ENGINEERING JOURNAL

Synthesis of ZSM-5 Zeolites with Defined Distribution of Al Atoms in the Framework and Multinuclear MAS NMR Analysis of the Control of Al Distribution

(2012) Jiri Dedecek et al.   CHEMISTRY OF MATERIALS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

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

(2012) Joseph Gomes et al.   Journal of Physical Chemistry C

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

(2012) Paul M. Zimmerman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature

(2012) Florian Göltl et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis

(2011) Rajamani Gounder et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalytic cracking of hydrocarbons over modified ZSM-5 zeolites to produce light olefins: A review

(2011) Nazi Rahimi et al.   APPLIED CATALYSIS A-GENERAL

Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites

(2011) Paul M. Zimmerman et al.   Journal of Chemical Theory and Computation

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

(2011) Bart A. De Moor et al.   Journal of Chemical Theory and Computation

Steaming of Zeolite BEA and Its Effect on Acidity: A Comparative NMR and IR Spectroscopic Study

(2011) Sarah M. Maier et al.   Journal of Physical Chemistry C

Computational characterization of zeolite porous networks: an automated approach

(2011) Eric L. First et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Mechanical Modeling of Catalytic Processes

(2011) Alexis T. Bell et al.   Annual Review of Chemical and Biomolecular Engineering

Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram

(2010) L. Benco et al.   JOURNAL OF CATALYSIS

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

(2010) An Ghysels et al.   Journal of Chemical Information and Modeling

Theoretical Simulation of n-Alkane Cracking on Zeolites

(2010) Joseph A. Swisher et al.   Journal of Physical Chemistry C

Adsorption of C2−C8 n-Alkanes in Zeolites

(2010) Bart A. De Moor et al.   Journal of Physical Chemistry C

Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling

(2009) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

Detailed Determination of the Tl+ Positions in Zeolite Tl−ZSM-5. Single-Crystal Structures of Fully Dehydrated Tl−ZSM-5 and H−ZSM-5 (MFI, Si/Al = 29). Additional Evidence for a Nonrandom Distribution of Framework Aluminum

(2009) Nam Ho Heo et al.   Journal of Physical Chemistry C

Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites

(2009) Rajamani Gounder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study

(2009) Bart A. De Moor et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Impact of Zeolites on the Petroleum and Petrochemical Industry

(2009) W. Vermeiren et al.   TOPICS IN CATALYSIS

n-Butane Monomolecular Cracking on Acidic Zeolites: A Density Functional Study

(2008) Bing-Jing DING et al.   CHINESE JOURNAL OF CHEMISTRY

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Towards a molecular understanding of shape selectivity

(2008) Berend Smit et al.   NATURE

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations

(2008) Stepan Sklenak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Entropy considerations in monomolecular cracking of alkanes on acidic zeolites

(2007) A BHAN et al.   JOURNAL OF CATALYSIS