A computational study of CH4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH4 binding sites to usable capacity

Oxidative calcium release from catechol

(2015) Patrick A. Riley et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Probing Reactive Platinum Sites in UiO-67 Zirconium Metal–Organic Frameworks

(2015) Sigurd Øien et al.   CHEMISTRY OF MATERIALS

High-Pressure Methane Storage in Porous Materials: Are Carbon Materials in the Pole Position?

(2015) Mirian Elizabeth Casco et al.   CHEMISTRY OF MATERIALS

The materials genome in action: identifying the performance limits for methane storage

(2015) Cory M. Simon et al.   Energy & Environmental Science

Single-Crystal-to-Single-Crystal Metalation of a Metal–Organic Framework: A Route toward Structurally Well-Defined Catalysts

(2015) Miguel I. Gonzalez et al.   INORGANIC CHEMISTRY

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory

(2015) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Metalation of a Thiocatechol-Functionalized Zr(IV)-Based Metal–Organic Framework for Selective C–H Functionalization

(2015) Honghan Fei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Great Prospects for PAF-1 and its derivatives

(2015) Cuiying Pei et al.   Materials Horizons

A robust, catalytic metal–organic framework with open 2,2′-bipyridine sites

(2014) Honghan Fei et al.   CHEMICAL COMMUNICATIONS

Post-synthetic metalation of metal–organic frameworks

(2014) Jack D. Evans et al.   CHEMICAL SOCIETY REVIEWS

Porous Metal–Organic Frameworks for Gas Storage and Separation: What, How, and Why?

(2014) Bin Li et al.   Journal of Physical Chemistry Letters

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations

(2014) Eric D. Bloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Porous Metal–Organic Framework with Dynamic Pyrimidine Groups Exhibiting Record High Methane Storage Working Capacity

(2014) Bin Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reusable Oxidation Catalysis Using Metal-Monocatecholato Species in a Robust Metal–Organic Framework

(2014) Honghan Fei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High Methane Storage Capacity in Aluminum Metal–Organic Frameworks

(2014) Felipe Gándara et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Capturing snapshots of post-synthetic metallation chemistry in metal–organic frameworks

(2014) Witold M. Bloch et al.   Nature Chemistry

Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

(2014) Dianne J. Xiao et al.   Nature Chemistry

Activation of metal–organic framework materials

(2013) Joseph E. Mondloch et al.   CRYSTENGCOMM

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

(2013) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

(2013) Pragya Verma et al.   Journal of Physical Chemistry C

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

(2013) Nora Planas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

(2013) Kyuho Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges

(2013) Yang Peng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermophysical properties of MOF-5 powders

(2013) Yang Ming et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Evaluating metal–organic frameworks for natural gas storage

(2013) Jarad A. Mason et al.   Chemical Science

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

Covalent organic frameworks

(2012) Xiao Feng et al.   CHEMICAL SOCIETY REVIEWS

Covalent organic frameworks (COFs): from design to applications

(2012) San-Yuan Ding et al.   CHEMICAL SOCIETY REVIEWS

Ruthenium Complexation in an Aluminium Metal-Organic Framework and Its Application in Alcohol Oxidation Catalysis

(2012) Fabian Carson et al.   CHEMISTRY-A EUROPEAN JOURNAL

Porous aromatic frameworks: Synthesis, structure and functions

(2012) Teng Ben et al.   CRYSTENGCOMM

Characteristics of beryllium bonds; a QTAIM study

(2012) K. Eskandari   JOURNAL OF MOLECULAR MODELING

Effect of Li Doping on Diffusion and Separation of Hydrogen and Methane in Covalent Organic Frameworks

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

Postsynthetic Lithium Modification of Covalent-Organic Polymers for Enhancing Hydrogen and Carbon Dioxide Storage

(2012) Zhonghua Xiang et al.   Journal of Physical Chemistry C

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg

(2012) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Entropies of Adsorbed Molecules

(2012) Charles T. Campbell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design strategies for metal alkoxide functionalized metal–organic frameworks for ambient temperature hydrogen storage

(2012) Stephen K. Brand et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Homochiral Metal–Organic Frameworks for Asymmetric Heterogeneous Catalysis

(2011) Minyoung Yoon et al.   CHEMICAL REVIEWS

Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks

(2011) Seth M. Cohen   CHEMICAL REVIEWS

Metal–Organic Frameworks for Separations

(2011) Jian-Rong Li et al.   CHEMICAL REVIEWS

Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage

(2011) Lin Wang et al.   FARADAY DISCUSSIONS

Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å

(2011) Yasufumi Umena et al.   NATURE

Photochemical Activation of a Metal-Organic Framework to Reveal Functionality

(2010) Kristine K. Tanabe et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Metal Alkoxide Functionalization in Metal−Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage

(2010) Rachel B. Getman et al.   Journal of Physical Chemistry C

Metal Insertion in a Microporous Metal−Organic Framework Lined with 2,2′-Bipyridine

(2010) Eric D. Bloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab Initio Study of Hydrogen Adsorption in MOF-5

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

High Uptakes of Methane in Li-Doped 3D Covalent Organic Frameworks

(2009) Jianhui Lan et al.   LANGMUIR

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

Surface Interactions and Quantum Kinetic Molecular Sieving for H2and D2Adsorption on a Mixed Metal−Organic Framework Material

(2008) Banglin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY