Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H-SAPO-34

Coke Formation during the Methanol-to-Olefin Conversion: In Situ Microspectroscopy on Individual H-ZSM-5 Crystals with Different Brønsted Acidity

(2011) Davide Mores et al.   CHEMISTRY-A EUROPEAN JOURNAL

Comparison of the catalytic performance of the metal substituted cage type mesoporous silica catalysts in the alkylation of naphthalene

(2010) Robert Brzozowski et al.   APPLIED CATALYSIS A-GENERAL

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

Organotemplate-Free Syntheses of ZSM-34 Zeolite and Its Heteroatom-Substituted Analogues with Good Catalytic Performance

(2010) Lin Zhang et al.   CHEMISTRY OF MATERIALS

Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles

(2010) Chuan-Ming Wang et al.   JOURNAL OF CATALYSIS

Methanol to hydrocarbons over large cavity zeolites: Toward a unified description of catalyst deactivation and the reaction mechanism

(2010) Morten Bjørgen 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

Thermochemistry of Organic Reactions in Microporous Oxides by Atomistic Simulations: Benchmarking against Periodic B3LYP

(2010) Francesca Bleken et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanistic Proposal for the Zeolite Catalyzed Methylation of Aromatic Compounds

(2010) Stian Svelle et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

The mechanisms of ethene and propene formation from methanol over high silica H-ZSM-5 and H-beta

(2009) Morten Bjørgen et al.   CATALYSIS TODAY

The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-Type Catalyst: A Molecular Modeling Study

(2009) Karen Hemelsoet et al.   ChemCatChem

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

SAPO-34 methanol-to-olefin catalysts under working conditions: A combined in situ powder X-ray diffraction, mass spectrometry and Raman study

(2009) David S. Wragg et al.   JOURNAL OF CATALYSIS

Product shape selectivity dominates the Methanol-to-Olefins (MTO) reaction over H-SAPO-34 catalysts

(2009) Bart P.C. Hereijgers et al.   JOURNAL OF CATALYSIS

Methanol to Olefin Conversion on HSAPO-34 Zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side Chain Hydrocarbon Pool Mechanism

(2009) Chuan-Ming Wang 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

The Effect of Acid Strength on the Conversion of Methanol to Olefins Over Acidic Microporous Catalysts with the CHA Topology

(2009) Francesca Bleken et al.   TOPICS IN CATALYSIS

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

Space- and Time-Resolved In-situ Spectroscopy on the Coke Formation in Molecular Sieves: Methanol-to-Olefin Conversion over H-ZSM-5 and H-SAPO-34

(2008) Davide Mores et al.   CHEMISTRY-A EUROPEAN JOURNAL

Direct observation of olefin homologations on zeolite ZSM-22 and its implications to methanol to olefin conversion

(2008) Z CUI et al.   JOURNAL OF CATALYSIS

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

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

(2008) A. Ghysels et al.   Journal of Chemical Theory and Computation

Methanol Adsorption in Isomorphously Substituted AlPO-34 Clusters and Periodic Density Functional Theory Calculations

(2008) Lihua Kang et al.   Journal of Physical Chemistry C

Quantification of Brønsted Acid Sites in Microporous Catalysts by a Combined FTIR and NH3-TPD Study

(2008) G. V. A. Martins et al.   Journal of Physical Chemistry C

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

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