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

Functional Group Modification of Metal–Organic Frameworks for CO2 Capture

(2012) Zhonghua Xiang et al.   Journal of Physical Chemistry C

An Extended Charge Equilibration Method

(2012) Christopher E. Wilmer et al.   Journal of Physical Chemistry Letters

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

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

(2012) Dong Wu et al.   LANGMUIR

In silico screening of carbon-capture materials

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

Large-scale computational screening of metal-organic frameworks for CH4/H2 separation

(2011) Dong Wu et al.   AICHE JOURNAL

Competition and Cooperativity in Carbon Dioxide Sorption by Amine-Functionalized Metal-Organic Frameworks

(2011) Ramanathan Vaidhyanathan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture

(2011) Youn-Sang Bae et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fluorinated Metal-Organic Frameworks: Advantageous for Higher H2 and CO2 Adsorption or Not?

(2011) Pradip Pachfule et al.   CHEMISTRY-A EUROPEAN JOURNAL

Tailoring Metal-Organic Frameworks for CO2 Capture: The Amino Effect

(2011) Jenny G. Vitillo et al.   ChemSusChem

Structure–properties relationship for the gas transport properties of new fluoro-containing aromatic polymers

(2011) M. Teresa Guzmán-Gutiérrez et al.   JOURNAL OF MEMBRANE SCIENCE

Large-scale screening of hypothetical metal–organic frameworks

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

In silico screening of metal–organic frameworks in separation applications

(2011) Rajamani Krishna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

(2010) Christopher E. Wilmer et al.   CHEMICAL ENGINEERING JOURNAL

Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. II. Effect of polar and acidic substituents

(2010) Antonio Torrisi et al.   JOURNAL OF CHEMICAL PHYSICS

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

(2010) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities

(2010) Omar K. Farha et al.   Nature Chemistry

Natural gas treating by selective adsorption: Material science and chemical engineering interplay

(2009) Marco Tagliabue et al.   CHEMICAL ENGINEERING JOURNAL

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

(2009) Carlos Campañá et al.   Journal of Chemical Theory and Computation

Enhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification

(2009) Youn-Sang Bae et al.   JOURNAL OF MATERIALS CHEMISTRY

Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties

(2009) Rahul Banerjee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon Capture and Sequestration

(2009) S. Chu   SCIENCE

Progress in carbon dioxide separation and capture: A review

(2008) Hongqun Yang et al.   JOURNAL OF ENVIRONMENTAL SCIENCES

Separation of CO2from CH4Using Mixed-Ligand Metal−Organic Frameworks

(2008) Youn-Sang Bae et al.   LANGMUIR