Computational Screening of Metal-Catecholate-Functionalized Metal–Organic Frameworks for Room-Temperature Hydrogen Storage

One‐step Ethylene Purification from an Acetylene/Ethylene/ Ethane Ternary Mixture by Cyclopentadiene Cobalt‐Functionalized Metal‐Organic Frameworks

(2021) Yutong Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal–Organic Framework

(2021) David E. Jaramillo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Balancing volumetric and gravimetric uptake in highly porous materials for clean energy

(2020) Zhijie Chen et al.   SCIENCE

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

(2020) Srimukh Prasad Veccham et al.   Journal of Chemical Theory and Computation

Toward Design Rules of Metal–Organic Frameworks for Adsorption Cooling: Effect of Topology on the Ethanol Working Capacity

(2019) Haoyuan Chen et al.   CHEMISTRY OF MATERIALS

Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

(2019) Hakan Demir et al.   Journal of Physical Chemistry C

Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

(2019) N. Scott Bobbitt et al.   MOLECULAR SIMULATION

Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks

(2019) Alauddin Ahmed et al.   Nature Communications

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

(2019) Benjamin J. Bucior et al.   CRYSTAL GROWTH & DESIGN

Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites

(2019) Arun Gopalan et al.   MOLECULAR PHYSICS

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

(2018) Samuel J. Stoneburner et al.   Journal of Physical Chemistry C

Topologically guided tuning of Zr-MOF pore structures for highly selective separation of C6 alkane isomers

(2018) Hao Wang et al.   Nature Communications

An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage

(2018) Mark D. Allendorf et al.   Energy & Environmental Science

Record High Hydrogen Storage Capacity in the Metal–Organic Framework Ni2(m-dobdc) at Near-Ambient Temperatures

(2018) Matthew T. Kapelewski et al.   CHEMISTRY OF MATERIALS

Competitive Adsorption of Methyl Bromide and Water on Metal Catecholates: Insights from Density Functional Theory

(2018) N. Scott Bobbitt et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning

(2018) Grace Anderson et al.   Journal of Physical Chemistry C

Ab Initio Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases

(2017) N. Scott Bobbitt et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

(2017) Samuel J. Stoneburner et al.   Journal of Physical Chemistry C

Supported Single-Site Ti(IV) on a Metal–Organic Framework for the Hydroboration of Carbonyl Compounds

(2017) Zhiyuan Huang et al.   ORGANOMETALLICS

Zr-based metal–organic frameworks: design, synthesis, structure, and applications

(2016) Yan Bai et al.   CHEMICAL SOCIETY REVIEWS

High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols

(2016) Ehud Tsivion et al.   CHEMPHYSCHEM

Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

(2016) Diego A. Gómez-Gualdrón et al.   Energy & Environmental Science

High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature

(2016) N. Scott Bobbitt et al.   Journal of Physical Chemistry C

Supported Aluminum Catalysts for Olefin Hydrogenation

(2016) Jeffrey Camacho-Bunquin et al.   ACS Catalysis

Chemical, thermal and mechanical stabilities of metal–organic frameworks

(2016) Ashlee J. Howarth et al.   Nature Reviews Materials

Photocatalytic CO2 reduction using visible light by metal-monocatecholato species in a metal–organic framework

(2015) Yeob Lee et al.   CHEMICAL COMMUNICATIONS

Functionalization of robust Zr(iv)-based metal–organic framework films via a postsynthetic ligand exchange

(2015) Honghan Fei et al.   CHEMICAL COMMUNICATIONS

Crystal structure representations for machine learning models of formation energies

(2015) Felix Faber et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Comparative study of titanium-functionalized UiO-66: support effect on the oxidation of cyclohexene using hydrogen peroxide

(2015) Huong Giang T. Nguyen et al.   Catalysis Science & Technology

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

(2014) Yamil J. Colón et al.   Journal of Physical Chemistry C

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

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

Hydrogen Physisorption on Metal–Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength

(2014) Ehud Tsivion et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Removal of airborne toxic chemicals by porous organic polymers containing metal–catecholates

(2013) Mitchell H. Weston et al.   CHEMICAL COMMUNICATIONS

Design, Synthesis, Characterization, and Catalytic Properties of a Large-Pore Metal-Organic Framework Possessing Single-Site Vanadyl(monocatecholate) Moieties

(2013) Huong Giang T. Nguyen et al.   CRYSTAL GROWTH & DESIGN

Hydrogen Storage in Metal-Organic Frameworks: A Review

(2013) Henrietta W. Langmi et al.   ELECTROCHIMICA ACTA

Synthesis and Metalation of Catechol-Functionalized Porous Organic Polymers

(2012) Mitchell H. Weston et al.   CHEMISTRY OF MATERIALS

A catalytically active vanadyl(catecholate)-decorated metal organic framework via post-synthesis modifications

(2012) Huong Giang T. Nguyen et al.   CRYSTENGCOMM

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

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

Hydrogen Storage in Metal–Organic Frameworks

(2011) Myunghyun Paik Suh et al.   CHEMICAL REVIEWS

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

(2011) Rachel B. Getman et al.   CHEMICAL REVIEWS

The current status of hydrogen storage in metal–organic frameworks—updated

(2011) Julian Sculley et al.   Energy & Environmental Science

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

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

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

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

Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal–organic frameworks

(2010) Youn-Sang Bae et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Hydrogen storage in metal–organic frameworks

(2009) Leslie J. Murray et al.   CHEMICAL SOCIETY REVIEWS

Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

(2009) Sang Soo Han et al.   CHEMICAL SOCIETY REVIEWS

The current status of hydrogen storage in metal–organic frameworks

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