An efficient multi-scale lattice model approach to screening nano-porous adsorbents

Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

(2012) Jihan Kim et al.   Journal of Chemical Theory and Computation

Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks

(2012) Jesse G. McDaniel et al.   Journal of Physical Chemistry C

Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges

(2012) Emmanuel Haldoupis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Jihan Kim et al.   LANGMUIR

Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks

(2012) Benjamin J. Sikora et al.   Chemical Science

Physically Motivated, Robust, ab Initio Force Fields for CO2and N2

(2011) Kuang Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

(2011) Carlos Avendaño et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks

(2011) Jesse G. McDaniel et al.   Journal of Physical Chemistry C

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Hydrogen storage and carbon dioxide capture in an iron-based sodalite-type metal–organic framework (Fe-BTT) discovered via high-throughput methods

(2010) Kenji Sumida et al.   Chemical Science

Gas storage in porous metal–organic frameworks for clean energy applications

(2009) Shengqian Ma et al.   CHEMICAL COMMUNICATIONS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm

(2009) Federico G. Pazzona et al.   JOURNAL OF CHEMICAL PHYSICS

From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. II. Static and dynamic properties

(2009) Federico G. Pazzona et al.   JOURNAL OF CHEMICAL PHYSICS

Effective interactions in multisite cells for adsorption in microporous materials

(2009) Pierfranco Demontis et al.   JOURNAL OF CHEMICAL PHYSICS

Carbon Dioxide and Methane Transport in DDR Zeolite: Insights from Molecular Simulations into Carbon Dioxide Separations in Small Pore Zeolites

(2009) Sang Eun Jee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2Capture

(2008) Rahul Banerjee et al.   SCIENCE