Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study

CO2capture and H2purification: Prospects for CO2-selective membrane processes

(2013) Kartik Ramasubramanian et al.   AICHE JOURNAL

Controlled synthesis of a catalytically active hybrid metal-oxide incorporated zeolitic imidazolate framework (MOZIF)

(2013) Chandan Dey et al.   CHEMICAL COMMUNICATIONS

Comparative Study of the Adsorption Equilibrium of CO2 on Microporous Commercial Materials at Low Pressures

(2013) S. I. Garcés et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Modeling CO2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic Models

(2013) Michael Fischer et al.   Journal of Physical Chemistry C

Origins of CH4/CO2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study

(2013) Keith G. Ray et al.   Journal of Physical Chemistry C

A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks

(2013) Yao Houndonougbo et al.   Journal of Physical Chemistry C

Room-temperature synthesis of ZIF-90 nanocrystals and the derived nano-composite membranes for hydrogen separation

(2013) Tingxu Yang et al.   Journal of Materials Chemistry A

MOFs for CO2capture and separation from flue gas mixtures: the effect of multifunctional sites on their adsorption capacity and selectivity

(2012) Zhijuan Zhang et al.   CHEMICAL COMMUNICATIONS

Metal-Organic Framework ZIF-8 Films As Low-κ Dielectrics in Microelectronics

(2012) Salvador Eslava et al.   CHEMISTRY OF MATERIALS

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study

(2012) David Fairen-Jimenez et al.   DALTON TRANSACTIONS

Doping copper into ZIF-67 for enhancing gas uptake capacity and visible-light-driven photocatalytic degradation of organic dye

(2012) Hui Yang et al.   JOURNAL OF MATERIALS CHEMISTRY

CO2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals

(2012) Roberta Poloni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations

(2012) Hanjun Fang et al.   Journal of Physical Chemistry C

Effect of Functionalized Linker on CO2 Binding in Zeolitic Imidazolate Frameworks: Density Functional Theory Study

(2012) Yang Liu et al.   Journal of Physical Chemistry C

Opening ZIF-8: A Catalytically Active Zeolitic Imidazolate Framework of Sodalite Topology with Unsubstituted Linkers

(2012) Olga Karagiaridi 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

Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks

(2012) Diego A. Gomez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

van der Waals density functional study of CO2binding in zeolitic imidazolate frameworks

(2012) Keith G. Ray et al.   PHYSICAL REVIEW B

Hydrogen Storage in Metal–Organic Frameworks

(2011) Myunghyun Paik Suh et al.   CHEMICAL REVIEWS

Oriented Zeolitic Imidazolate Framework-8 Membrane with Sharp H2/C3H8Molecular Sieve Separation

(2011) Helge Bux et al.   CHEMISTRY OF MATERIALS

Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation

(2011) Bassem Assfour et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Experimental and Computational Study of Functionality Impact on Sodalite–Zeolitic Imidazolate Frameworks for CO2Separation

(2011) Hedi Amrouche et al.   Journal of Physical Chemistry C

Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H2 and CO2/CH4 Mixtures in ZIFs

(2011) Jinchen Liu et al.   Journal of Physical Chemistry C

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

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

Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations

(2011) D. Fairen-Jimenez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation

(2011) Anna Battisti et al.   MICROPOROUS AND MESOPOROUS MATERIALS

In silico screening of metal–organic frameworks in separation applications

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

Chemical tuning of CO2 sorption in robust nanoporous organic polymers

(2011) Robert Dawson et al.   Chemical Science

A Bond by Any Other Name

(2010) Gautam R. Desiraju   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Functionalized MOFs for Enhanced CO2Capture

(2010) Antonio Torrisi et al.   CRYSTAL GROWTH & DESIGN

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

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation

(2010) Sang Soo Han et al.   Journal of Physical Chemistry C

A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks

(2010) William Morris et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Steam-Stable Zeolitic Imidazolate Framework ZIF-90 Membrane with Hydrogen Selectivity through Covalent Functionalization

(2010) Aisheng Huang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks

(2009) Anh Phan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Zeolitic Boron Imidazolate Frameworks

(2009) Jian Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rapid Room-Temperature Synthesis and Characterization of Nanocrystals of a Prototypical Zeolitic Imidazolate Framework

(2009) Janosch Cravillon et al.   CHEMISTRY OF MATERIALS

Adsorption of CO2, CH4, and N2on Zeolitic Imidazolate Frameworks: Experiments and Simulations

(2009) Javier Pérez-Pellitero et al.   CHEMISTRY-A EUROPEAN JOURNAL

Preferred Hydrogen Adsorption Sites in Various MOFs-A Comparative Computational Study

(2009) Michael Fischer et al.   CHEMPHYSCHEM

Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring

(2009) Antonio Torrisi et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption Sites of Hydrogen in Zeolitic Imidazolate Frameworks

(2009) Min Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multiadsorption and Coadsorption of Hydrogen on Model Conjugated Systems

(2009) Miguel Wong et al.   Journal of Physical Chemistry C

Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study

(2009) Rees B. Rankin et al.   Journal of Physical Chemistry C

Ab Initio Study of Hydrogen Adsorption in MOF-5

(2009) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Zeolite RHO-Type Net with the Lightest Elements

(2009) Tao Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Amine-Functionalized MIL-53 Metal−Organic Framework with Large Separation Power for CO2and CH4

(2009) Sarah Couck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Zeolitic Imidazolate Framework Membrane with Molecular Sieving Properties by Microwave-Assisted Solvothermal Synthesis

(2009) Helge Bux et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical and experimental analysis ofH2binding in a prototypical metal-organic framework material

(2009) Lingzhu Kong et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Crystals as Molecules: Postsynthesis Covalent Functionalization of Zeolitic Imidazolate Frameworks

(2008) William Morris et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs

(2008) Bo Wang et al.   NATURE

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

(2008) Rahul Banerjee et al.   SCIENCE