Enthalpy and Entropy Barriers Explain the Effects of Topology on the Kinetics of Zeolite-Catalyzed Reactions

Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment

(2013) Karen Hemelsoet et al.   CHEMPHYSCHEM

Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity

(2012) Unni Olsbye et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Corrigendum to “Kinetics and mechanism of olefin methylation reactions over zeolites”

(2012) Ian M. Hill et al.   JOURNAL OF CATALYSIS

Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts

(2012) Jeroen Van der Mynsbrugge et al.   JOURNAL OF CATALYSIS

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

(2012) Jeroen Van der Mynsbrugge et al.   Journal of Physical Chemistry C

Kinetics of Butene Isomer Methylation with Dimethyl Ether over Zeolite Catalysts

(2012) Ian M. Hill et al.   ACS Catalysis

Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons

(2012) Samia Ilias et al.   ACS Catalysis

Kinetics and mechanism of olefin methylation reactions on zeolites

(2011) Ian M. Hill et al.   JOURNAL OF CATALYSIS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic Aspects of the Zeolite Catalyzed Methylation of Alkenes and Aromatics with Methanol: A Review

(2011) Stian Svelle et al.   TOPICS IN CATALYSIS

In Situ FT-IR Mechanistic Investigations of the Zeolite Catalyzed Methylation of Benzene with Methanol: H-ZSM-5 versus H-beta

(2011) Saepurahman et al.   TOPICS IN CATALYSIS

Methanol-to-Olefin Conversion on Silicoaluminophosphate Catalysts: Effect of Brønsted Acid Sites and Framework Structures

(2011) Weili Dai et al.   ACS Catalysis

Shape Selectivity in the Conversion of Methanol to Hydrocarbons: The Catalytic Performance of One-Dimensional 10-Ring Zeolites: ZSM-22, ZSM-23, ZSM-48, and EU-1

(2011) Shewangizaw Teketel et al.   ACS Catalysis

Shape selective methanol to olefins over highly thermostable DDR catalysts

(2010) Yasukazu Kumita et al.   APPLIED CATALYSIS A-GENERAL

Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5

(2010) David Lesthaeghe et al.   ChemCatChem

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

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

First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

(2010) Veronique Van Speybroeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selectivity control through fundamental mechanistic insight in the conversion of methanol to hydrocarbons over zeolites

(2010) Shewangizaw Teketel et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5

(2010) Cuong M. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Shape-Selective Conversion of Methanol to Hydrocarbons Over 10-Ring Unidirectional-Channel Acidic H-ZSM-22

(2009) Shewangizaw Teketel et al.   ChemCatChem

Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion

(2009) David Lesthaeghe et al.   CHEMISTRY-A EUROPEAN JOURNAL

Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study

(2009) T. Maihom et al.   Journal of Physical Chemistry C

Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates

(2009) David Lesthaeghe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment

(2008) David M. McCann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks

(2008) T. Verstraelen et al.   Journal of Chemical Information and Modeling

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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