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

Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites

(2014) Andrew J. Jones et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Methanol-to-hydrocarbons conversion: The alkene methylation pathway

(2014) Rasmus Y. Brogaard et al.   JOURNAL OF CATALYSIS

Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol

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

The influence of catalyst acid strength on the methanol to hydrocarbons (MTH) reaction

(2013) Marius Westgård Erichsen et al.   CATALYSIS TODAY

Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI

(2013) German Sastre   CATALYSIS TODAY

Single-catalyst particle spectroscopy of alcohol-to-olefins conversions: Comparison between SAPO-34 and SSZ-13

(2013) Qingyun Qian et al.   CATALYSIS TODAY

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

(2013) Jeroen Van der Mynsbrugge et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2013) Karen Hemelsoet 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

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

(2013) Cameron Abrams et al.   Entropy

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

Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites

(2013) Rohan V. Awati et al.   Journal of Physical Chemistry C

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Kinetics and Mechanism of Benzene, Toluene, and Xylene Methylation over H-MFI

(2013) Ian Hill et al.   ACS Catalysis

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

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

Watching the Methanol-to-Olefin Process with Time- and Space-Resolved High-Energy Operando X-ray Diffraction

(2012) David S. Wragg et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

Understanding the Role of Water in Aqueous Ruthenium-Catalyzed Transfer Hydrogenation of Ketones.

(2012) Anna Pavlova et al.   CHEMPHYSCHEM

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

H-SAPO-5 as methanol-to-olefins (MTO) model catalyst: Towards elucidating the effects of acid strength

(2012) Marius Westgård Erichsen et al.   JOURNAL OF CATALYSIS

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

(2012) Chen Bai 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

Unit cell expansion upon coke formation in a SAPO-34 catalyst: A combined experimental and computational study

(2012) Mahsa Zokaie et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons

(2012) Samia Ilias et al.   ACS Catalysis

New advances in metadynamics

(2012) Ludovico Sutto et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

(2011) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

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

(2011) Stian Svelle et al.   TOPICS IN CATALYSIS

Metadynamics

(2011) Alessandro Barducci et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Transfer Mediated by Water: Experimental Evidence by Neutron Diffraction

(2010) Alberto Alberti et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites

(2010) Aldo F. Combariza et al.   Journal of Physical Chemistry C

First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

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

Hydrogen Bonding Effects in Adsorption of Water−Alcohol Mixtures in Zeolites and the Consequences for the Characteristics of the Maxwell−Stefan Diffusivities

(2010) Rajamani Krishna et al.   LANGMUIR

The adsorption of methanol and water on SAPO-34: in situ and ex situ X-ray diffraction studies

(2010) David S. Wragg et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Flexibility of ideal zeolite frameworks

(2010) V. Kapko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical Imaging of Spatial Heterogeneities in Catalytic Solids at Different Length and Time Scales

(2009) Bert M. Weckhuysen   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Negative Thermal Expansion in the Aluminum and Gallium Phosphate Zeotypes with CHA and AEI Structure types

(2009) Mahrez Amri et al.   CHEMISTRY OF MATERIALS

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

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

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

Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate

(2009) Carine Michel et al.   Journal of Chemical Theory and Computation

Low Temperature 1H MAS NMR Spectroscopy Studies of Proton Motion in Zeolite HZSM-5

(2009) Hua Huo et al.   Journal of Physical Chemistry C

Protonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n = 1–4

(2009) Mikhail V. Vener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic Applications of Zeolites in Chemical Industry

(2009) Bilge Yilmaz et al.   TOPICS IN CATALYSIS

Impact of Zeolites on the Petroleum and Petrochemical Industry

(2009) W. Vermeiren 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

NMR investigation of proton mobility in zeolites

(2008) Johanna Kanellopoulos et al.   JOURNAL OF CATALYSIS

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

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

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS