Water adsorption in metal-organic frameworks with open-metal sites

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2and NOxfrom flue gases

(2014) Weizhen Sun et al.   AICHE JOURNAL

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

(2014) Li-Chiang Lin et al.   Journal of Chemical Theory and Computation

Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms

(2014) A. N. Rudenko et al.   Journal of Physical Chemistry C

Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas

(2013) Xuan Peng et al.   AICHE JOURNAL

Understanding CO2Dynamics in Metal-Organic Frameworks with Open Metal Sites

(2013) Li-Chiang Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Prediction of Water Adsorption in Copper-Based Metal–Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations

(2013) Ji Zang et al.   Journal of Physical Chemistry C

Effect of Water Adsorption on Retention of Structure and Surface Area of Metal–Organic Frameworks

(2012) Paul M. Schoenecker et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

In silico screening of carbon-capture materials

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

Large-Pore Apertures in a Series of Metal-Organic Frameworks

(2012) H. Deng et al.   SCIENCE

CO2capture and conversion using Mg-MOF-74 prepared by a sonochemical method

(2011) Da-Ae Yang et al.   Energy & Environmental Science

Computer simulations for the adsorption and separation of CO2/CH4/H2/N2 gases by UMCM-1 and UMCM-2 metal organic frameworks

(2011) Xuan Peng et al.   JOURNAL OF MATERIALS CHEMISTRY

Structure and Dynamics of Benzene Confined in Silica Nanopores

(2011) Benoit Coasne et al.   Journal of Physical Chemistry C

Enhancement of CO2/N2 Mixture Separation Using the Thermodynamic Stepped Behavior of Adsorption in Metal−Organic Frameworks

(2011) Qingyuan Yang et al.   Journal of Physical Chemistry C

MOF-74 building unit has a direct impact on toxic gas adsorption

(2010) T. Grant Glover et al.   CHEMICAL ENGINEERING SCIENCE

Molecular chemisorption on open metal sites in Cu3(benzenetricarboxylate)2: A spatially periodic density functional theory study

(2010) Taku Watanabe et al.   JOURNAL OF CHEMICAL PHYSICS

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

(2010) Lukáš Grajciar et al.   Journal of Physical Chemistry Letters

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Enhanced CO2Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules

(2009) A. Özgür Yazaydın et al.   CHEMISTRY OF MATERIALS

Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide

(2009) Pascal D. C. Dietzel et al.   JOURNAL OF MATERIALS CHEMISTRY

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

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

Comparative Molecular Simulation Study of CO2/N2and CH4/N2Separation in Zeolites and Metal−Organic Frameworks

(2009) Bei Liu et al.   LANGMUIR

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

(2009) J.M. Castillo et al.   MOLECULAR SIMULATION

Quasi-Elastic Neutron Scattering and Molecular Dynamics Study of Methane Diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr)

(2008) Nilton Rosenbach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand

(2008) Pascal D. C. Dietzel et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores

(2008) Stephen R. Caskey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Rahul Banerjee et al.   SCIENCE

A Crystalline Mesoporous Coordination Copolymer with High Microporosity

(2007) Kyoungmoo Koh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION