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Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Textural properties of a large collection of computationally constructed MOFs and zeolites
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Synthesis and characterization of zeolitic imidazolate framework ZIF-7 for CO2 and CH4 separation
inferred← citeshttps://doi.org/10.1016/j.micromeso.2014.03.027openalex-snapshot
Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
inferred← citeshttps://doi.org/10.1016/j.micromeso.2016.08.008openalex-snapshot
Metal-organic frameworks based mixed matrix membranes for pervaporation
inferred← citeshttps://doi.org/10.1016/j.micromeso.2017.08.034openalex-snapshot
Gas adsorption and dynamics in Pillared Graphene Frameworks
inferred← citeshttps://doi.org/10.1016/j.micromeso.2018.07.023openalex-snapshot
Investigating adsorption- and diffusion selectivity of CO2 and CH4 from air on zeolitic imidazolate Framework-78 using molecular simulations
inferred← citeshttps://doi.org/10.1016/j.mtchem.2023.101804openalex-snapshot
ZIF-8 with exceptional thermal stability: Role of organic cosolvents in phase control and structure stabilization
inferred← citeshttps://doi.org/10.1016/j.rineng.2026.111729openalex-snapshot
Universal and zero-shot machine learning prediction of gas diffusivity in metal–organic frameworks using XGBoost and FT-transformer
inferred← citeshttps://doi.org/10.1016/j.seppur.2015.08.020openalex-snapshot
Opportunities and challenges of MOF-based membranes in gas separations
inferred← citeshttps://doi.org/10.1016/j.seppur.2021.119811openalex-snapshot
MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations
inferred← citeshttps://doi.org/10.1016/j.seppur.2023.123378openalex-snapshot
Multi-level computational screening of anion-pillared metal-organic frameworks for propane and propene separation
inferred← citeshttps://doi.org/10.1016/j.seppur.2024.128708openalex-snapshot
Separation of hydrogen sulfide–methane mixtures by fullerene pillared graphene nanocomposites
inferred← citeshttps://doi.org/10.1016/j.snb.2015.09.035openalex-snapshot
A simple strategy to fabricate high sensitive 2,4-dichlorophenol electrochemical sensor based on metal organic framework Cu3(BTC)2
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c03057openalex-snapshot
A Database of Porous Rigid Amorphous Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b02891openalex-snapshot
Pore Shape Modification of a Microporous Metal–Organic Framework Using High Pressure: Accessing a New Phase with Oversized Guest Molecules
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b04226openalex-snapshot
Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b03290openalex-snapshot
Database of Computation-Ready 2D Zeolitic Slabs
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00119openalex-snapshot
MOF-Based Membranes for Gas Separations
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01266openalex-snapshot
Performance-Based Screening of Porous Materials for Carbon Capture
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00626openalex-snapshot
CO 2 Capture and Separations Using MOFs: Computational and Experimental Studies
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c00222openalex-snapshot
A Review on the Application of Metal–Organic Frameworks (MOFs) in Pressure Swing Adsorption (PSA) Nitrogen Gas Generation
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c04539openalex-snapshot
Fabrication of Mixed-Metal ZIF-7 Membrane by the Self-Conversion of Hydroxy Double Salts for Gas Separation
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c02357openalex-snapshot
Machine Learning-Assisted High-Throughput Screening of Metal–Organic Frameworks for CO2 Separation from CO2-Rich Natural Gas
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b01901openalex-snapshot
Identifying Highly Selective Metal Organic Frameworks for CH4/H2 Separations Using Computational Tools
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b04739openalex-snapshot
Preparation and Characterization of a Hydrophobic Metal–Organic Framework Membrane Supported on a Thin Porous Metal Sheet
inferred← citeshttps://doi.org/10.1021/acs.iecr.8b00364openalex-snapshot
Separation of Carbon Isotopes in Methane with Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/acs.jced.9b00835openalex-snapshot
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00114openalex-snapshot
Separation Selectivity of CH4/CO2 Gas Mixtures in the ZIF-8 Membrane Explored by Dynamic Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00945openalex-snapshot
A Robotics-Inspired Screening Algorithm for Molecular Caging Prediction
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c01167openalex-snapshot
Topological Descriptors Help Predict Guest Adsorption in Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c05942openalex-snapshot
Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal–Organic Frameworks—A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c10773openalex-snapshot
Metal–Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c05959openalex-snapshot
Transport-Relevant Pore Limiting Diameter for Molecular Separations in Metal–Organic Framework Membranes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c09914openalex-snapshot
A Step in Carbon Capture from Wet Gases: Understanding the Effect of Water on CO2 Adsorption and Diffusion in UiO-66
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c01609openalex-snapshot
Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c03012openalex-snapshot
Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c06307openalex-snapshot
Discovering Dinuclear Dioxygen-Bridged Cobalt(III) Complexes for Selective Binding of O2 from Air
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b02768openalex-snapshot
Predicting Methane Storage in Open-Metal-Site Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b03913openalex-snapshot
Intrinsic D2/H2 Selectivity of NaX Zeolite: Interplay between Adsorption and Kinetic Factors
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b07183openalex-snapshot
Pore Occupancy Changes Water/Ethanol Separation in a Metal–Organic Framework—Quantitative Map of Coadsorption by IR
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b11111openalex-snapshot
Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b03349openalex-snapshot
Computational Identification and Experimental Evaluation of Metal–Organic Frameworks for Xylene Enrichment
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b00031openalex-snapshot
Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b02602openalex-snapshot
Importance of ZIF-90 Lattice Flexibility on Diffusion, Permeation, and Lattice Structure for an adsorbed H2/CH4 Gas Mixture: A Re-Examination by Gibbs Ensemble Monte Carlo and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b03459openalex-snapshot
Impacts of Gas Impurities from Pipeline Natural Gas on Methane Storage in Metal–Organic Frameworks during Long-Term Cycling
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b07079openalex-snapshot
Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b07758openalex-snapshot
High-Throughput Computational Screening of Metal–Organic Frameworks for Thiol Capture
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b00781openalex-snapshot
Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11393openalex-snapshot
Fractionation of Isotopic Methanes with Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b00733openalex-snapshot
Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b02532openalex-snapshot
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b01749openalex-snapshot
Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.langmuir.2c00816openalex-snapshot
Vapor-Phase Adsorption of Xylene Isomers and Ethylbenzene in MOF-74 Thin Films
inferred← citeshttps://doi.org/10.1021/acs.langmuir.2c01317openalex-snapshot
X-ray Diffraction and Molecular Simulations in the Study of Metal–Organic Frameworks for Membrane Gas Separation
inferred← citeshttps://doi.org/10.1021/acs.langmuir.2c03458openalex-snapshot
Challenges in Developing MOF-Based Membranes for Gas Separation
inferred← citeshttps://doi.org/10.1021/acs.langmuir.7b02428openalex-snapshot
Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/acsami.0c17797openalex-snapshot
Topology-Dependent Alkane Diffusion in Zirconium Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acsami.2c03019openalex-snapshot
Pore Size Dictates Anisotropic Thermal Conductivity of Two-Dimensional Covalent Organic Frameworks with Adsorbed Gases
inferred← citeshttps://doi.org/10.1021/acsami.4c13250openalex-snapshot
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules
inferred← citeshttps://doi.org/10.1021/acsami.9b01051openalex-snapshot
A Robust Zeolitic Imidazolate Framework Membrane with High H2/CO2 Separation Performance under Hydrothermal Conditions
inferred← citeshttps://doi.org/10.1021/acsanm.1c00727openalex-snapshot
Massively Parallel GPU-Accelerated String Method for Fast and Accurate Prediction of Molecular Diffusivity in Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/acsanm.1c03907openalex-snapshot
Virtual Screening of Nanoporous Materials for Noble Gas Separation
inferred← citeshttps://doi.org/10.1021/acscentsci.0c01046openalex-snapshot
Design of Organic/Inorganic Hybrid Catalysts for Energy and Environmental Applications
inferred← citeshttps://doi.org/10.1021/acsmaterialslett.6c00203openalex-snapshot
Optimizing Isomerization in Azobenzene Organic Cages through Imine Bond Reduction
inferred← citeshttps://doi.org/10.1021/acsomega.3c02290openalex-snapshot
Preparation and Adsorption Behavior of Ce(III)-MOF for Phosphate and Fluoride Ion Removal from Aqueous Solutions
inferred← citeshttps://doi.org/10.1021/acssuschemeng.8b03789openalex-snapshot
Mixing Effect of Ligand on Carbon Dioxide Capture Behavior of Zeolitic Imidazolate Framework/Poly(amide-b-ethylene oxide) Mixed Matrix Membranes
inferred← citeshttps://doi.org/10.1021/cg200728bopenalex-snapshot
Sonochemical Synthesis and Characterization of Submicrometer Crystals of the Metal–Organic Framework Cu[(hfipbb)(H2hfipbb)0.5]
inferred← citeshttps://doi.org/10.1021/cg300541nopenalex-snapshot
Metal–Organic Frameworks Based on Flexible V-Shaped Polycarboxylate Acids: Hydrogen Bondings, Non-Interpenetrated and Polycatenated
inferred← citeshttps://doi.org/10.1021/ci200386xopenalex-snapshot
Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials
inferred← citeshttps://doi.org/10.1021/cm200555sopenalex-snapshot
Oriented Zeolitic Imidazolate Framework-8 Membrane with Sharp H 2 /C 3 H 8 Molecular Sieve Separation
inferred← citeshttps://doi.org/10.1021/cm301435jopenalex-snapshot
Practical Approach to Zeolitic Membranes and Coatings: State of the Art, Opportunities, Barriers, and Future Perspectives
inferred← citeshttps://doi.org/10.1021/cm401978eopenalex-snapshot
Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
inferred← citeshttps://doi.org/10.1021/cm502594jopenalex-snapshot
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
inferred← citeshttps://doi.org/10.1021/co3000192openalex-snapshot
High-Throughput Screening of Metal–Organic Frameworks for CO2 Separation
inferred← citeshttps://doi.org/10.1021/cr200190sopenalex-snapshot
Metal–Organic Frameworks for Separations
inferred← citeshttps://doi.org/10.1021/cr200217copenalex-snapshot
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/cr200324topenalex-snapshot
Metal–Organic Framework Materials as Chemical Sensors
inferred← citeshttps://doi.org/10.1021/cr400005fopenalex-snapshot
Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
inferred← citeshttps://doi.org/10.1021/cr500010ropenalex-snapshot
New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations
inferred← citeshttps://doi.org/10.1021/ct100433zopenalex-snapshot
Automatic Structure Analysis in High-Throughput Characterization of Porous Materials
inferred← citeshttps://doi.org/10.1021/ct200787vopenalex-snapshot
High-Throughput Characterization of Porous Materials Using Graphics Processing Units
inferred← citeshttps://doi.org/10.1021/es402622qopenalex-snapshot
Measurement, Standards, and Data Needs for CO2 Capture Materials: A Critical Review
inferred← citeshttps://doi.org/10.1021/ie200540yopenalex-snapshot
High CO2 Selectivity of A Microporous Metal–Imidazolate Framework: A Molecular Simulation Study
inferred← citeshttps://doi.org/10.1021/ie201885sopenalex-snapshot
Screening Metal–Organic Framework-Based Mixed-Matrix Membranes for CO2/CH4 Separations
inferred← citeshttps://doi.org/10.1021/ie202038mopenalex-snapshot
Current Status of Metal–Organic Framework Membranes for Gas Separations: Promises and Challenges
inferred← citeshttps://doi.org/10.1021/ie300766sopenalex-snapshot
Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures
inferred← citeshttps://doi.org/10.1021/ja202154jopenalex-snapshot
Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations
inferred← citeshttps://doi.org/10.1021/ja2108239openalex-snapshot
Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
inferred← citeshttps://doi.org/10.1021/ja305004aopenalex-snapshot
Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74
inferred← citeshttps://doi.org/10.1021/ja400267gopenalex-snapshot
Large-Scale Screening of Zeolite Structures for CO 2 Membrane Separations
inferred← citeshttps://doi.org/10.1021/ja401129hopenalex-snapshot
Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study
inferred← citeshttps://doi.org/10.1021/ja403849copenalex-snapshot
In Situ Synthesis of Thin Zeolitic–Imidazolate Framework ZIF-8 Membranes Exhibiting Exceptionally High Propylene/Propane Separation
inferred← citeshttps://doi.org/10.1021/jacs.2c06585openalex-snapshot
Ultramicroporous Hydrogen-Bonded Organic Framework Material with a Thermoregulatory Gating Effect for Record Propylene Separation
inferred← citeshttps://doi.org/10.1021/jacs.5b01105openalex-snapshot
Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic
inferred← citeshttps://doi.org/10.1021/jacs.5b08746openalex-snapshot
Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations
inferred← citeshttps://doi.org/10.1021/je500100fopenalex-snapshot
Structure and Dynamics of Carbon Dioxide, Nitrogen, Water, and Their Mixtures in Metal Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jp106547jopenalex-snapshot
Optimal Single-Walled Carbon Nanotube Vessels for Short-Term Reversible Storage of Carbon Dioxide at Ambient Temperatures
inferred← citeshttps://doi.org/10.1021/jp1117294openalex-snapshot
Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic−Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment
inferred← citeshttps://doi.org/10.1021/jp203053hopenalex-snapshot
Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H2 and CO2/CH4 Mixtures in ZIFs
inferred← citeshttps://doi.org/10.1021/jp208596eopenalex-snapshot
Grand Canonical Monte Carlo Simulation of Low-Pressure Methane Adsorption in Nanoporous Framework Materials for Sensing Applications
inferred← citeshttps://doi.org/10.1021/jp209804xopenalex-snapshot
Adsorption, Diffusion, and Separation of CH4/H2 Mixtures in Covalent Organic Frameworks: Molecular Simulations and Theoretical Predictions
inferred← citeshttps://doi.org/10.1021/jp210633wopenalex-snapshot
Toward Rational Design of Metal–Organic Frameworks for Sensing Applications: Efficient Calculation of Adsorption Characteristics in Zero Loading Regime
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