Effect of temperature on the diffusion mechanism of xylene isomers in a FAU zeolite: a molecular dynamics study

Single-Crystal Structures of the o-, m-, and p-Xylene Sorption Complexes of Fully Dehydrated, Fully Mn2+-Exchanged Zeolite Y (FAU)

(2011) Md. Shamsuzzoha et al.   Journal of Physical Chemistry C

In situ study on molecular diffusion phenomena in nanoporous catalytic solids

(2010) Christian Chmelik et al.   CHEMICAL SOCIETY REVIEWS

Comment on “Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility”

(2010) Rajamani Krishna 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

A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows

(2010) Rajamani Krishna et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The role of molecular modeling in confined systems: impact and prospects

(2010) Keith E. Gubbins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal−Organic Frameworks

(2009) J. M. Castillo et al.   Journal of Physical Chemistry C

Propane/Propylene Diffusion in Zeolites: Framework Dynamics

(2009) Aldo F. Combariza et al.   Journal of Physical Chemistry C

Describing the Diffusion of Guest Molecules Inside Porous Structures

(2009) Rajamani Krishna   Journal of Physical Chemistry C

Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation

(2009) Saeed Amirjalayer et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Structure, energetics and diffusion properties of isomers of trimethyl benzene in β zeolite: Uptake and Monte Carlo simulation study

(2009) Srinivasa Rao Varanasi et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Diffusion pathways of benzene, toluene and p-xylene in MFI

(2009) O.C. Gobin et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

(2008) Berend Smit et al.   CHEMICAL REVIEWS

Diffusion of aromatic guest molecules in zeolite NaX studied by pulsed field gradient NMR

(2008) Konstantin Ulrich et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Towards a molecular understanding of shape selectivity

(2008) Berend Smit et al.   NATURE