DL_MONTE: a general purpose program for parallel Monte Carlo simulation

Structure and dynamics of forsterite–scCO2/H2O interfaces as a function of water content

(2012) Sebastien Kerisit et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Atomistic Simulation of Surface Selectivity on Carbonate Formation at Calcium and Magnesium Oxide Surfaces

(2012) Jeremy P. Allen et al.   Journal of Physical Chemistry C

CO2 and N2 adsorption in alkali metal ion exchanged X-Faujasite: Grand canonical Monte Carlo simulation and equilibrium adsorption studies

(2012) Renjith S. Pillai et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Diffusion of Pure CH4 and Its Binary Mixture with CO2 in Faujasite NaY: A Combination of Neutron Scattering Experiments and Molecular Dynamics Simulations

(2010) I. Déroche et al.   Journal of Physical Chemistry C

Microcalorimetric and FTIR Study of the Adsorption of Carbon Dioxide on Alkali-Metal Exchanged FER Zeolites

(2010) Roman Bulánek et al.   TOPICS IN CATALYSIS

Modeling the Loading Dependency of Diffusion in Zeolites: The Relevant Site Model

(2009) Johan van den Bergh et al.   Journal of Physical Chemistry C

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

Atomistic simulations of water and organic templates occluded during the synthesis of zeolites

(2009) Yuriy G. Bushuev et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(001)

(2009) H. Fox et al.   SURFACE SCIENCE

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

(2008) T. J. H. Vlugt et al.   Journal of Chemical Theory and Computation

Diffusion and Separation of CO2and CH4in Silicalite, C168Schwarzite, and IRMOF-1: A Comparative Study from Molecular Dynamics Simulation

(2008) Ravichandar Babarao et al.   LANGMUIR

On the mechanism of adsorption and separation of CO2 on LTA zeolites: An IR investigation

(2007) Tania Montanari et al.   VIBRATIONAL SPECTROSCOPY