High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO2/N2/CH4 mixture

Design of amine-functionalized metal–organic frameworks for CO2 separation: the more amine, the better?

(2016) Zhiwei Qiao et al.   CHEMICAL COMMUNICATIONS

In silico screening of 4764 computation-ready, experimental metal–organic frameworks for CO2 separation

(2016) Zhiwei Qiao et al.   Journal of Materials Chemistry A

High selectivity ZIF-93 hollow fiber membranes for gas separation

(2015) Fernando Cacho-Bailo et al.   CHEMICAL COMMUNICATIONS

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

One-dimensional productivity assessment for on-field methane hydrate production using CO2/N2mixture gas

(2014) Dong-Yeun Koh et al.   AICHE JOURNAL

Computational Screening of Porous Coordination Networks for Adsorption and Membrane-Based Gas Separations

(2014) Tugba Nur Ozturk et al.   Journal of Physical Chemistry C

Computational screening of ZIFs for CO2separations

(2014) Gamze Yilmaz et al.   MOLECULAR SIMULATION

Designing new amine functionalized metal-organic frameworks for carbon dioxide/methane separation

(2013) Zhiwei Qiao et al.   FLUID PHASE EQUILIBRIA

Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption

(2013) Eugene S. Kadantsev et al.   Journal of Physical Chemistry Letters

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

Structure–property relationships of porous materials for carbon dioxide separation and capture

(2012) Christopher E. Wilmer et al.   Energy & Environmental Science

Revealing the Structure–Property Relationships of Metal–Organic Frameworks for CO2 Capture from Flue Gas

(2012) Dong Wu et al.   LANGMUIR

Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

(2012) Taku Watanabe et al.   LANGMUIR

In silico screening of carbon-capture materials

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

Metal–Organic Frameworks for Separations

(2011) Jian-Rong Li et al.   CHEMICAL REVIEWS

Carbon capture in metal–organic frameworks—a comparative study

(2011) Jason M. Simmons et al.   Energy & Environmental Science

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Large-scale screening of hypothetical metal–organic frameworks

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

Polymer nanosieve membranes for CO2-capture applications

(2011) Naiying Du et al.   NATURE MATERIALS

Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations

(2010) Emmanuel Haldoupis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unprecedentedly High Selective Adsorption of Gas Mixtures inrhoZeolite-like Metal−Organic Framework: A Molecular Simulation Study

(2009) Ravichandar Babarao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO2/CH4Separation

(2009) Surendar R. Venna et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Insights on CO2−Methane Separation Using LTA Zeolites with Different Si/Al Ratios and a First Comparison with MOFs

(2009) Miguel Palomino et al.   LANGMUIR

The upper bound revisited

(2008) Lloyd M. Robeson   JOURNAL OF MEMBRANE SCIENCE

A Microporous Metal−Organic Framework for Separation of CO2/N2and CO2/CH4by Fixed-Bed Adsorption

(2008) Laurent Bastin et al.   Journal of Physical Chemistry C

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

(2008) Ravichandar Babarao et al.   LANGMUIR