Capture of pure toxic gases through porous materials from molecular simulations

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

Capture of H 2 S and SO 2 from trace sulfur containing gas mixture by functionalized UiO-66(Zr) materials: A molecular simulation study

(2016) Zhi Li et al.   FLUID PHASE EQUILIBRIA

Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

(2016) Peyman Z. Moghadam et al.   Journal of Materials Chemistry A

Metal–organic frameworks for the control and management of air quality: advances and future direction

(2016) Pawan Kumar et al.   Journal of Materials Chemistry A

Selective capture of trace sulfur gas by porous covalent-organic materials

(2015) Hui Wang et al.   CHEMICAL ENGINEERING SCIENCE

Understanding Hydrogen Sorption in In-soc-MOF: A Charged Metal-Organic Framework with Open-Metal Sites, Narrow Channels, and Counterions

(2015) Tony Pham et al.   CRYSTAL GROWTH & DESIGN

Understanding the Effects of Preadsorbed Perfluoroalkanes on the Adsorption of Water and Ammonia in MOFs

(2015) Peyman Z. Moghadam et al.   Journal of Physical Chemistry C

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

(2014) Weizhen Sun et al.   AICHE JOURNAL

Metal–Organic Frameworks for Air Purification of Toxic Chemicals

(2014) Jared B. DeCoste et al.   CHEMICAL REVIEWS

Toxic gas removal – metal–organic frameworks for the capture and degradation of toxic gases and vapours

(2014) Elisa Barea et al.   CHEMICAL SOCIETY REVIEWS

Water-Stable Zirconium-Based Metal-Organic Framework Material with High-Surface Area and Gas-Storage Capacities

(2014) Oleksii V. Gutov et al.   CHEMISTRY-A EUROPEAN JOURNAL

Construction and Characterization of Structure Models of Crystalline Porous Polymers

(2014) Richard Luis Martin et al.   CRYSTAL GROWTH & DESIGN

Zeolite screening for the separation of gas mixtures containing SO2, CO2and CO

(2014) I. Matito-Martos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Nitric Oxide Adsorption and Delivery in Flexible MIL-88(Fe) Metal–Organic Frameworks

(2013) A. C. McKinlay et al.   CHEMISTRY OF MATERIALS

Predicting adsorption of n-perfluorohexane in BCR-704 by molecular simulation

(2013) Li Yang et al.   FLUID PHASE EQUILIBRIA

Experiences with the publicly available multipurpose simulation code, Music

(2013) Shaji Chempath et al.   MOLECULAR SIMULATION

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

(2013) Juan José Gutiérrez-Sevillano et al.   RSC Advances

A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal-Organic Frameworks

(2012) V. Guillerm et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Metal–organic frameworks for the storage and delivery of biologically active hydrogen sulfide

(2012) Phoebe K. Allan et al.   DALTON TRANSACTIONS

Adsorptive removal of hazardous materials using metal-organic frameworks (MOFs): A review

(2012) Nazmul Abedin Khan et al.   JOURNAL OF HAZARDOUS MATERIALS

An Extended Charge Equilibration Method

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

Interactions of NO2 with Zr-Based MOF: Effects of the Size of Organic Linkers on NO2 Adsorption at Ambient Conditions

(2012) Amani M. Ebrahim et al.   LANGMUIR

A zinc(ii) metal–organic framework based on triazole and dicarboxylate ligands for selective adsorption of hexane isomers

(2011) Yun Ling et al.   CHEMICAL COMMUNICATIONS

Modulated Synthesis of Zr-Based Metal-Organic Frameworks: From Nano to Single Crystals

(2011) Andreas Schaate et al.   CHEMISTRY-A EUROPEAN JOURNAL

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

(2011) Richard Luis Martin et al.   Journal of Chemical Information and Modeling

Molecular Insight into the Adsorption of H2S in the Flexible MIL-53(Cr) and Rigid MIL-47(V) MOFs: Infrared Spectroscopy Combined to Molecular Simulations

(2011) Lomig Hamon et al.   Journal of Physical Chemistry C

Stability Effects on CO2Adsorption for the DOBDC Series of Metal–Organic Frameworks

(2011) Jian Liu et al.   LANGMUIR

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

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

Reactive Adsorption of NO2 on Copper-Based Metal−Organic Framework and Graphite Oxide/Metal−Organic Framework Composites

(2010) Benoit Levasseur et al.   ACS Applied Materials & Interfaces

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

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

Dipyrrin based homo- and hetero-metallic infinite architectures

(2010) Stéphane A. Baudron   CRYSTENGCOMM

Molecular Simulations and Experimental Studies of CO2, CO, and N2 Adsorption in Metal−Organic Frameworks

(2010) Jagadeswara R. Karra et al.   Journal of Physical Chemistry C

Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials

(2010) Andrew Sirjoosingh et al.   Journal of Physical Chemistry C

Evaluation of the BET Method for Determining Surface Areas of MOFs and Zeolites that Contain Ultra-Micropores

(2010) Youn-Sang Bae et al.   LANGMUIR

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

Ultrahigh Porosity in Metal-Organic Frameworks

(2010) H. Furukawa et al.   SCIENCE

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

Stabilization of Metal−Organic Frameworks with High Surface Areas by the Incorporation of Mesocavities with Microwindows

(2009) Dan Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Crystalline Imine-Linked 3-D Porous Covalent Organic Framework

(2009) Fernando J. Uribe-Romo 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

Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites

(2009) D. Britt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermodynamic Behavior of the CO2+ NO2/N2O4Mixture: A Monte Carlo Simulation Study

(2008) Emeric Bourasseau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystals as Molecules: Postsynthesis Covalent Functionalization of Zeolitic Imidazolate Frameworks

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

An optimised molecular model for ammonia

(2008) Bernhard Eckl et al.   MOLECULAR PHYSICS

Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs

(2008) Bo Wang et al.   NATURE

Metal-organic frameworks with high capacity and selectivity for harmful gases

(2008) D. Britt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2008) Rahul Banerjee et al.   SCIENCE