Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

(2011) Jian-Rong Li et al.   COORDINATION CHEMISTRY REVIEWS

Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods

(2011) Diego Alonso Saldana et al.   ENERGY & FUELS

High Throughput Screening of CO2Solubility in Aqueous Monoamine Solutions

(2011) Fabien Porcheron et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling

(2011) Elise El Ahmar et al.   FLUID PHASE EQUILIBRIA

Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic−Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment

(2011) Ravichandar Babarao et al.   Journal of Physical Chemistry C

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

(2011) Taku Watanabe et al.   Journal of Physical Chemistry C

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

Self-Consistent Structural Solution of Mesoporous Crystals by Combined Electron Crystallography and Curvature Assessment

(2010) Keiichi Miyasaka et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method

(2010) Beilei Lei et al.   ATMOSPHERIC ENVIRONMENT

Novel graph machine based QSAR approach for the prediction of the adsorption enthalpies of alkanes on zeolites

(2010) A. Goulon et al.   CATALYSIS TODAY

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

Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction

(2010) Alan R. Katritzky et al.   CHEMICAL REVIEWS

Density Functional Theory for Adsorption of Gas Mixtures in Metal−Organic Frameworks

(2010) Yu Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Understanding for the Adsorption of Water and Alcohols in Hydrophilic and Hydrophobic Zeolitic Metal−Organic Frameworks

(2010) A. Nalaparaju et al.   Journal of Physical Chemistry C

A General Approach for Estimating Framework Charges in Metal−Organic Frameworks

(2010) Qing Xu 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

Ethane/Ethene Separation Turned on Its Head: Selective Ethane Adsorption on the Metal−Organic Framework ZIF-7 through a Gate-Opening Mechanism

(2010) Canan Gücüyener et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Statistical analysis and Partial Least Square regression as new tools for modelling and understanding the adsorption properties of zeolites

(2010) P. Leflaive et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Guest-induced gate-opening of a zeolite imidazolate framework

(2010) Sonia Aguado et al.   NEW JOURNAL OF CHEMISTRY

Facile synthesis of an ultramicroporous MOF tubular membrane with selectivity towards CO2

(2010) Sonia Aguado et al.   NEW JOURNAL OF CHEMISTRY

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

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

Atomistic Insight into Adsorption, Mobility, and Vibration of Water in Ion-Exchanged Zeolite-like Metal−Organic Frameworks

(2009) A. Nalaparaju et al.   ACS Nano

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

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

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

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

Water nanodroplets confined in zeolite pores

(2008) François-Xavier Coudert et al.   FARADAY DISCUSSIONS

Crystals as Molecules: Postsynthesis Covalent Functionalization of Zeolitic Imidazolate Frameworks

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

Characterization of metal-organic frameworks by water adsorption

(2008) Pia Küsgens et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Thermodynamics of water intrusion in nanoporous hydrophobic solids

(2008) Fabien Cailliez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Rahul Banerjee et al.   SCIENCE