Identification of Intermediates in Zeolite-Catalyzed Reactions by In Situ UV/Vis Microspectroscopy and a Complementary Set of Molecular Simulations

Large Zeolite H-ZSM-5 Crystals as Models for the Methanol-to-Hydrocarbons Process: Bridging the Gap between Single-Particle Examination and Bulk Catalyst Analysis

(2013) Jan P. Hofmann et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2013) Karen Hemelsoet et al.   CHEMPHYSCHEM

Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34

(2013) Kristof De Wispelaere et al.   JOURNAL OF CATALYSIS

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

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

Methanol-to-Olefin Conversion Catalyzed by Low-Silica AlPO-34 with Traces of Brønsted Acid Sites: Combined Catalytic and Spectroscopic Investigations

(2012) Weili Dai et al.   ChemCatChem

Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations

(2012) Veronique Van Speybroeck et al.   ChemCatChem

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach

(2012) Thierry De Meyer et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

A methanol to olefins review: Diffusion, coke formation and deactivation on SAPO type catalysts

(2012) D. Chen et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Heterogeneities of individual catalyst particles in space and time as monitored by spectroscopy

(2012) Inge L. C. Buurmans et al.   Nature Chemistry

Electronically excited states and photodynamics: a continuing challenge

(2012) Felix Plasser et al.   THEORETICAL CHEMISTRY ACCOUNTS

Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons

(2012) Samia Ilias et al.   ACS Catalysis

Unexpected methanol-to-olefin conversion activity of low-silica aluminophosphate molecular sieves

(2011) Weili Dai et al.   CATALYSIS COMMUNICATIONS

Fate of Brønsted Acid Sites and Benzene-Based Carbenium Ions During Methanol-to-Olefin Conversion on SAPO-34

(2011) Weili Dai et al.   ChemCatChem

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

(2011) Karen Hemelsoet et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics

(2011) Karen Hemelsoet et al.   CHEMPHYSCHEM

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons

(2011) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies

(2011) Miquel Torrent-Sucarrat et al.   Journal of Chemical Theory and Computation

Time-Dependent Density-Functional Description of the1LaState in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

(2011) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Observation of Heptamethylbenzenium Cation over SAPO-Type Molecular Sieve DNL-6 under Real MTO Conversion Conditions

(2011) Jinzhe Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Core–shell H-ZSM-5/silicalite-1 composites: Brønsted acidity and catalyst deactivation at the individual particle level

(2011) Davide Mores et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Weili Dai 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

UV-VIS-NIR spectroscopy and microscopy of heterogeneous catalysts

(2010) Robert A. Schoonheydt   CHEMICAL SOCIETY REVIEWS

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

(2010) Lin Zhang et al.   CHEMISTRY OF MATERIALS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

(2010) Bryan M. Wong et al.   Journal of Chemical Theory and Computation

Interactions, Behavior, And Stability of Fluorenone inside Zeolite Nanochannels

(2010) Ettore Fois et al.   Journal of Physical Chemistry C

Role of the Charge-Transfer State in the Electronic Absorption of Protonated Hydrocarbon Molecules

(2010) Ivan Alata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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 multilevel approach for studying the photophysical properties of organic dyes in solution

(2010) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

(2010) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Consequences of Acid Strength for Isomerization and Elimination Catalysis on Solid Acids

(2009) Josef Macht et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Morphology-dependent zeolite intergrowth structures leading to distinct internal and outer-surface molecular diffusion barriers

(2009) Lukasz Karwacki et al.   NATURE MATERIALS

TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?

(2009) Mark Hammonds 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

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

A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons

(2008) Karen Hemelsoet et al.   CHEMPHYSCHEM

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

MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations

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

Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals

(2008) Karen Hemelsoet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conversion of Methanol to Hydrocarbons: Spectroscopic Characterization of Carbonaceous Species Formed over H-ZSM-5

(2008) Luisa Palumbo 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