Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites

Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers

(2012) David Dubbeldam 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

A Single-Event MicroKinetic model for “ethylbenzene dealkylation/xylene isomerization” on Pt/H-ZSM-5 zeolite catalyst

(2012) K. Toch et al.   APPLIED CATALYSIS A-GENERAL

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

Diffusion in porous crystalline materials

(2012) Rajamani Krishna   CHEMICAL SOCIETY REVIEWS

On the Consistent Modeling of Porous Catalyst Pellets: Mass and Molar Formulations

(2012) Jannike Solsvik et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

(2012) Diana C. Tranca et al.   Journal of Physical Chemistry C

Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations

(2012) Hanjun Fang 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

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

(2012) Jihan Kim et al.   LANGMUIR

In situ surface coverage analysis of RuO2-catalysed HCl oxidation reveals the entropic origin of compensation in heterogeneous catalysis

(2012) Detre Teschner et al.   Nature Chemistry

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases

(2012) Mahmoud K. F. Abouelnasr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

(2012) Maarten K. Sabbe et al.   Catalysis Science & Technology

Micro-Imaging by Interference Microscopy: A Case Study of Orientation-Dependent Guest Diffusion in MFI-Type Zeolite Host Crystals

(2012) Laurent Gueudré et al.   Materials

Modellierung von heterogen-katalysierten Reaktionen in porösen Medien

(2011) Frerich J. Keil   CHEMIE INGENIEUR TECHNIK

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

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

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

(2011) Taku Watanabe et al.   Journal of Physical Chemistry C

Molecular transport in nanopores: a theoretical perspective

(2011) Suresh K. Bhatia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm

(2011) Andrea Gabrieli et al.   PHYSICAL REVIEW E

Multiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor

(2011) Niels Hansen et al.   SOFT MATERIALS

Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach

(2010) N. Hansen et al.   CHEMICAL ENGINEERING SCIENCE

Theoretical Simulation of n-Alkane Cracking on Zeolites

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

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

(2010) Niels Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analysis of Diffusion Limitation in the Alkylation of Benzene over H-ZSM-5 by Combining Quantum Chemical Calculations, Molecular Simulations, and a Continuum Approach

(2009) N. Hansen et al.   Journal of Physical Chemistry C

Describing the Diffusion of Guest Molecules Inside Porous Structures

(2009) Rajamani Krishna   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

Dynamic Monte Carlo simulations of binary self-diffusion in ZSM-5

(2009) Xin Liu et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS

Heterogeneous catalysis: Enigmas, illusions, challenges, realities, and emergent strategies of design

(2008) John Meurig Thomas   JOURNAL OF CHEMICAL PHYSICS

Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5

(2008) Niels Hansen et al.   Journal of Physical Chemistry C

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards a molecular understanding of shape selectivity

(2008) Berend Smit et al.   NATURE

Entropy considerations in monomolecular cracking of alkanes on acidic zeolites

(2007) A BHAN et al.   JOURNAL OF CATALYSIS