Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

(2013) Qingyuan Yang et al.   CHEMICAL REVIEWS

Examining the Effects of Different Ring Configurations and Equatorial Fluorine Atom Positions on CO2 Sorption in [Cu(bpy)2SiF6]

(2013) Katherine A. Forrest et al.   CRYSTAL GROWTH & DESIGN

Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases

(2013) Christopher E. Wilmer et al.   Energy & Environmental Science

Efficient calculation of many-body induced electrostatics in molecular systems

(2013) Keith McLaughlin et al.   JOURNAL OF CHEMICAL PHYSICS

NMR study of small molecule adsorption in MOF-74-Mg

(2013) M. G. Lopez et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding Hydrogen Sorption in a Metal–Organic Framework with Open-Metal Sites and Amide Functional Groups

(2013) Tony Pham et al.   Journal of Physical Chemistry C

Computational Studies of CO2 Sorption and Separation in an Ultramicroporous Metal–Organic Material

(2013) Katherine A. Forrest et al.   Journal of Physical Chemistry C

Theoretical Investigations of CO2 and H2 Sorption in an Interpenetrated Square-Pillared Metal–Organic Material

(2013) Tony Pham et al.   Journal of Physical Chemistry C

Diffusion of Small Molecules in Metal Organic Framework Materials

(2013) Pieremanuele Canepa et al.   PHYSICAL REVIEW LETTERS

Modulating the packing of [Cu24(isophthalate)24] cuboctahedra in a triazole-containing metal–organic polyhedral framework

(2013) Yong Yan et al.   Chemical Science

A Rationally Designed Nitrogen-Rich Metal-Organic Framework and Its Exceptionally High CO2 and H2 Uptake Capability

(2013) Xiao-Jun Wang et al.   Scientific Reports

High-throughput screening of small-molecule adsorption in MOF

(2013) Pieremanuele Canepa et al.   Journal of Materials Chemistry A

On Demand: The Singular rht Net, an Ideal Blueprint for the Construction of a Metal-Organic Framework (MOF) Platform

(2012) Jarrod F. Eubank et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal–organic frameworks

(2012) Baishu Zheng et al.   CHEMICAL COMMUNICATIONS

Two Large-Pore Metal–Organic Frameworks Derived from a Single Polytopic Strut

(2012) Ibrahim Eryazici et al.   CRYSTAL GROWTH & DESIGN

Comparison of the Effect of Functional Groups on Gas-Uptake Capacities by Fixing the Volumes of Cages A and B and Modifying the Inner Wall of Cage C in rht-Type MOFs

(2012) XiaoLiang Zhao et al.   INORGANIC CHEMISTRY

Understanding hydrogen sorption in a polar metal-organic framework with constricted channels

(2012) Abraham C. Stern et al.   JOURNAL OF CHEMICAL PHYSICS

The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)

(2012) Jordi Cirera et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations

(2012) Ivana Matanović et al.   JOURNAL OF CHEMICAL PHYSICS

Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

(2012) Katherine A. Forrest et al.   Journal of Physical Chemistry C

Designing Higher Surface Area Metal–Organic Frameworks: Are Triple Bonds Better Than Phenyls?

(2012) Omar K. Farha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?

(2012) Omar K. Farha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water in metal-organic frameworks: structure and diffusion of H2O in MIL-53(Cr) from quantum simulations

(2012) Francesco Paesani   MOLECULAR SIMULATION

Quantum sieving: feasibility and challenges for the separation of hydrogen isotopes in nanoporous materials

(2012) Jinjun Cai et al.   RSC Advances

A Microporous Copper Metal-Organic Framework with High H2and CO2Adsorption Capacity at Ambient Pressure

(2011) Daniel Lässig et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enhanced Binding Affinity, Remarkable Selectivity, and High Capacity of CO2 by Dual Functionalization of a rht-Type Metal-Organic Framework

(2011) Baiyan Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A mesoporous metal–organic framework constructed from a nanosized C3-symmetric linker and [Cu24(isophthalate)24] cuboctahedra

(2011) Yong Yan et al.   CHEMICAL COMMUNICATIONS

The unique rht-MOF platform, ideal for pinpointing the functionalization and CO2adsorption relationship

(2011) Ryan Luebke et al.   CHEMICAL COMMUNICATIONS

Hydrogen Storage in Metal–Organic Frameworks

(2011) Myunghyun Paik Suh et al.   CHEMICAL REVIEWS

First-principles approach to rotational-vibrational frequencies and infrared intensity forH2adsorbed in nanoporous materials

(2011) Lingzhu Kong et al.   PHYSICAL REVIEW B

Interaction of hydrogen with accessible metal sites in the metal–organic frameworks M2(dhtp) (CPO-27-M; M = Ni, Co, Mg)

(2010) Pascal D. C. Dietzel et al.   CHEMICAL COMMUNICATIONS

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

(2010) L. Valenzano et al.   Journal of Physical Chemistry C

Enhanced CO2Binding Affinity of a High-Uptakerht-Type Metal−Organic Framework Decorated with Acylamide Groups

(2010) Baishu Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Porous IonicrhtMetal−Organic Framework for H2and CO2Storage and Separation: A Molecular Simulation Study

(2010) R. Babarao 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

Hydrogen storage and carbon dioxide capture in an iron-based sodalite-type metal–organic framework (Fe-BTT) discovered via high-throughput methods

(2010) Kenji Sumida et al.   Chemical Science

A Predictive Model of Hydrogen Sorption for Metal−Organic Materials

(2009) Jonathan L. Belof et al.   Journal of Physical Chemistry C

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

Zeolite-likeMetal−Organic Frameworks (ZMOFs) as Hydrogen Storage Platform: Lithium and Magnesium Ion-Exchange and H2-(rho-ZMOF) Interaction Studies

(2009) Farid Nouar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

(2009) Craig M Brown et al.   NANOTECHNOLOGY

Energetics and Dynamics ofH2Adsorbed in a Nanoporous Material at Low Temperature

(2009) Lingzhu Kong et al.   PHYSICAL REVIEW LETTERS

Gas adsorption applications of porous metal–organic frameworks

(2009) Shengqian Ma   PURE AND APPLIED CHEMISTRY

Enhancing H2Uptake by “Close-Packing” Alignment of Open Copper Sites in Metal-Organic Frameworks

(2008) Xi-Sen Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A designed metal–organic framework based on a metal–organic polyhedron

(2008) Yang Zou et al.   CHEMICAL COMMUNICATIONS

Adsorption properties and structure of CO2 adsorbed on open coordination sites of metal–organic framework Ni2(dhtp) from gas adsorption, IR spectroscopy and X-ray diffraction

(2008) Pascal D. C. Dietzel et al.   CHEMICAL COMMUNICATIONS

The current status of hydrogen storage in metal–organic frameworks

(2008) Dan Zhao et al.   Energy & Environmental Science

An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation

(2008) Jonathan L. Belof et al.   Journal of Chemical Theory and Computation

Computational Study of CO2Storage in Metal−Organic Frameworks

(2008) Qingyuan Yang et al.   Journal of Physical Chemistry C

Supermolecular Building Blocks (SBBs) for the Design and Synthesis of Highly Porous Metal-Organic Frameworks

(2008) Farid Nouar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY