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Molecular Screening of Metal−Organic Frameworks for CO2 Storage

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Molecular Theory of Gases and Liquids.

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

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.energyfuels.3c00941openalex-snapshot

Review on Nitrogen-Doped Porous Carbon Materials for CO 2 Adsorption and Separation: Recent Advances and Outlook

inferred← citeshttps://doi.org/10.1021/acs.iecr.1c01818openalex-snapshot

Atomic Heat Contributions for Carbon Dioxide Adsorption in IRMOF-1

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00278openalex-snapshot

Expanded Porous Metal–Organic Frameworks by SCSC: Organic Building Units Modifying and Enhanced Gas-Adsorption Properties

inferred← citeshttps://doi.org/10.1021/acs.jced.5b00707openalex-snapshot

Solubility of CO in the Mixture of Ionic Liquid and ZIF: An Experimental and Modeling Study

inferred← citeshttps://doi.org/10.1021/acs.jpca.7b09382openalex-snapshot

Lennard-Jones Potentials for the Interaction of CO 2 with Five-Membered Aromatic Heterocycles

inferred← citeshttps://doi.org/10.1021/acs.jpca.7b09394openalex-snapshot

CO2 Complexes with Five-Membered Heterocycles: Structure, Topology, and Spectroscopic Characterization

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b00375openalex-snapshot

Lennard-Jones Intermolecular Potentials for the Description of 6-Membered Aromatic Heterocycles Interacting with the Isoelectronic CO2 and CS2

inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10764openalex-snapshot

Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b06660openalex-snapshot

Solubility of Gases in Water Confined in Nanoporous Materials: ZSM-5, MCM-41, and MIL-100

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b01119openalex-snapshot

Improving Carbon Dioxide Storage Capacity of Metal Organic Frameworks by Lithium Alkoxide Functionalization: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b02235openalex-snapshot

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b10804openalex-snapshot

Split-Charge Equilibration Parameters for Generating Rapid Partial Atomic Charges in Metal–Organic Frameworks and Porous Polymer Networks for High-Throughput Screening

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b07108openalex-snapshot

Theoretical Simulation of CH4 Separation from H2 in CAU-17 Materials

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b05334openalex-snapshot

Computational Screening of Alkali, Alkaline Earth, and Transition Metals Alkoxide-Functionalized Metal–Organic Frameworks for CO2 Capture

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b08457openalex-snapshot

Diffusion of Water and Carbon Dioxide and Mixtures Thereof in Mg-MOF-74

inferred← citeshttps://doi.org/10.1021/acsaem.4c01845openalex-snapshot

Robust Bi Metal–Organic Framework-Derived Catalyst for the Selective Electroreduction of CO2 to Formate at Current Densities up to 1 A cm–2 in Gas Diffusion Electrodes

inferred← citeshttps://doi.org/10.1021/acsami.0c01659openalex-snapshot

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

inferred← citeshttps://doi.org/10.1021/acsami.6b01626openalex-snapshot

Seawater Pervaporation through Zeolitic Imidazolate Framework Membranes: Atomistic Simulation Study

inferred← citeshttps://doi.org/10.1021/acsomega.0c01267openalex-snapshot

Augmenting the Carbon Dioxide Uptake and Selectivity of Metal–Organic Frameworks by Metal Substitution: Molecular Simulations of LMOF-202

inferred← citeshttps://doi.org/10.1021/acsomega.4c04482openalex-snapshot

Theoretical Study of CH 4 and CO 2 Separation by IRMOFs

inferred← citeshttps://doi.org/10.1021/acsomega.5c12928openalex-snapshot

Theoretical Study of the Interaction between Graphitic Carbon Nitride and 2,6-Dichloro-1,4-benzoquinone Pollutants: Environmental Applications

inferred← citeshttps://doi.org/10.1021/cm502189copenalex-snapshot

Ultramicroporous MOF with High Concentration of Vacant CuII Sites

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/cr400392kopenalex-snapshot

Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle

inferred← citeshttps://doi.org/10.1021/ct500515hopenalex-snapshot

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

inferred← citeshttps://doi.org/10.1021/ic300950hopenalex-snapshot

Novel (3,4,6)-Connected Metal–Organic Framework with High Stability and Gas-Uptake Capability

inferred← citeshttps://doi.org/10.1021/ic301598nopenalex-snapshot

Expanded Porous MOF-505 Analogue Exhibiting Large Hydrogen Storage Capacity and Selective Carbon Dioxide Adsorption

inferred← citeshttps://doi.org/10.1021/ic500905zopenalex-snapshot

Targeted Structure Modulation of “Pillar-Layered” Metal–Organic Frameworks for CO2 Capture

inferred← citeshttps://doi.org/10.1021/ic901174popenalex-snapshot

Synthesis and Gas Sorption Properties of a Metal-Azolium Framework (MAF) Material

inferred← citeshttps://doi.org/10.1021/ie101312kopenalex-snapshot

Biomedical Applications of Metal Organic Frameworks

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/ie201807zopenalex-snapshot

Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework

inferred← citeshttps://doi.org/10.1021/ie202530fopenalex-snapshot

Atomically Detailed Models for Transport of Gas Mixtures in ZIF Membranes and ZIF/Polymer Composite Membranes

inferred← citeshttps://doi.org/10.1021/ie4017072openalex-snapshot

Carbon Nanofiber-Supported K2CO3 as an Efficient Low-Temperature Regenerable CO2 Sorbent for Post-Combustion Capture

inferred← citeshttps://doi.org/10.1021/ja100406kopenalex-snapshot

Functionalization of Coordination Nanochannels for Controlling Tacticity in Radical Vinyl Polymerization

inferred← citeshttps://doi.org/10.1021/ja1028777openalex-snapshot

Main-Group and Transition-Element IRMOF Homologues

inferred← citeshttps://doi.org/10.1021/ja803247yopenalex-snapshot

Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials

inferred← citeshttps://doi.org/10.1021/ja804734gopenalex-snapshot

An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102

inferred← citeshttps://doi.org/10.1021/ja809352yopenalex-snapshot

Protection and Deprotection Approach for the Introduction of Functional Groups into Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/ja900555ropenalex-snapshot

An Amine-Functionalized MIL-53 Metal−Organic Framework with Large Separation Power for CO 2 and CH 4

inferred← citeshttps://doi.org/10.1021/ja901061jopenalex-snapshot

Unprecedentedly High Selective Adsorption of Gas Mixtures in rho Zeolite-like Metal−Organic Framework: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1021/ja9015765openalex-snapshot

Storage of Hydrogen, Methane, and Carbon Dioxide in Highly Porous Covalent Organic Frameworks for Clean Energy Applications

inferred← citeshttps://doi.org/10.1021/ja9072707openalex-snapshot

Synthesis and Hydrogen Storage Properties of Be12(OH)12(1,3,5-benzenetribenzoate)4

inferred← citeshttps://doi.org/10.1021/jp1003177openalex-snapshot

A Highly Hydrophobic Metal−Organic Framework Zn(BDC)(TED)0.5 for Adsorption and Separation of CH3OH/H2O and CO2/CH4: An Integrated Experimental and Simulation Study

inferred← citeshttps://doi.org/10.1021/jp1033273openalex-snapshot

Molecular Understanding for the Adsorption of Water and Alcohols in Hydrophilic and Hydrophobic Zeolitic Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/jp206959kopenalex-snapshot

CNT@Cu3(BTC)2 and Metal–Organic Frameworks for Separation of CO2/CH4 Mixture

inferred← citeshttps://doi.org/10.1021/jp208361popenalex-snapshot

Ionic Liquid/Metal–Organic Framework Composite for CO2 Capture: A Computational Investigation

inferred← citeshttps://doi.org/10.1021/jp210082fopenalex-snapshot

Ion Exchange in Metal–Organic Framework for Water Purification: Insight from Molecular Simulation

inferred← citeshttps://doi.org/10.1021/jp3018875openalex-snapshot

Functional Group Modification of Metal–Organic Frameworks for CO2 Capture

inferred← citeshttps://doi.org/10.1021/jp307865nopenalex-snapshot

Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs

inferred← citeshttps://doi.org/10.1021/jp308751xopenalex-snapshot

Interpenetration of Metal Organic Frameworks for Carbon Dioxide Capture and Hydrogen Purification: Good or Bad?

inferred← citeshttps://doi.org/10.1021/jp4053538openalex-snapshot

Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study

inferred← citeshttps://doi.org/10.1021/jp409869copenalex-snapshot

Adsorption of C1–C4 Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

inferred← citeshttps://doi.org/10.1021/jp500796eopenalex-snapshot

Adsorption and Diffusion of CO2 and CH4 in Zeolitic Imidazolate Framework-8: Effect of Structural Flexibility

inferred← citeshttps://doi.org/10.1021/jp505963mopenalex-snapshot

Density Functional Methods for Fast Screening of Metal–Organic Frameworks for Hydrogen Storage

inferred← citeshttps://doi.org/10.1021/jp511953popenalex-snapshot

Gas Adsorption and Separation in Realistic and Idealized Frameworks of Organic Pillared Graphene: A Comparative Study

inferred← citeshttps://doi.org/10.1021/jp902253popenalex-snapshot

Molecular Insight into Adsorption and Diffusion of Alkane Isomer Mixtures in Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/jp904872fopenalex-snapshot

Development of a Density Functional Theory in Three-Dimensional Nanoconfined Space: H2 Storage in Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/jp906417zopenalex-snapshot

Gas Adsorption Study on Mesoporous Metal−Organic Framework UMCM-1

inferred← citeshttps://doi.org/10.1021/jz300047nopenalex-snapshot

Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2Affinity by Metal Substitution

inferred← citeshttps://doi.org/10.1021/la100509gopenalex-snapshot

Highly Porous Ionic rht Metal−Organic Framework for H2 and CO2 Storage and Separation: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1021/la103107topenalex-snapshot

An Experimental and Molecular Simulation Study of the Adsorption of Carbon Dioxide and Methane in Nanoporous Carbons in the Presence of Water

inferred← citeshttps://doi.org/10.1021/la1045207openalex-snapshot

Complexity behind CO2 Capture on NH2-MIL-53(Al)

inferred← citeshttps://doi.org/10.1021/la205152fopenalex-snapshot

CO2 Adsorption in Mono-, Di- and Trivalent Cation-Exchanged Metal–Organic Frameworks: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1021/la803074gopenalex-snapshot

Molecular Simulations for Adsorptive Separation of CO2/CH4 Mixture in Metal-Exposed, Catenated, and Charged Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/la900823dopenalex-snapshot

Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/la901438xopenalex-snapshot

Efficient Methods for Screening of Metal Organic Framework Membranes for Gas Separations Using Atomically Detailed Models

inferred← citeshttps://doi.org/10.1021/la9037292openalex-snapshot

A Framework for Predicting Surface Areas in Microporous Coordination Polymers

inferred← citeshttps://doi.org/10.1021/la9039013openalex-snapshot

Effect of Charge Distribution on RDX Adsorption in IRMOF-10

inferred← citeshttps://doi.org/10.1021/la9041875openalex-snapshot

Comment on Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal−Organic Frameworks

inferred← citeshttps://doi.org/10.1021/la904502hopenalex-snapshot

Metal−Organic Framework MIL-101 for Adsorption and Effect of Terminal Water Molecules: From Quantum Mechanics to Molecular Simulation

inferred← citeshttps://doi.org/10.1021/nn100962ropenalex-snapshot

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

inferred← citeshttps://doi.org/10.1038/ncomms14460openalex-snapshot

Reversed thermo-switchable molecular sieving membranes composed of two-dimensional metal-organic nanosheets for gas separation

inferred← citeshttps://doi.org/10.1039/b803498mopenalex-snapshot

Using molecular simulation to characterise metal–organic frameworks for adsorption applications

inferred← citeshttps://doi.org/10.1039/b805473hopenalex-snapshot

Exceptionally high CO2 storage in covalent-organic frameworks: Atomistic simulation study

inferred← citeshttps://doi.org/10.1039/b909861eopenalex-snapshot

Upgrade of natural gas in rho zeolite-like metal–organic framework and effect of water: a computational study

inferred← citeshttps://doi.org/10.1039/b911265kopenalex-snapshot

A catenated imidazole-based coordination polymer exhibiting significant CO2 sorption at low pressure

inferred← citeshttps://doi.org/10.1039/b912092kopenalex-snapshot

Beryllium benzene dicarboxylate: the first beryllium microporous coordination polymer

inferred← citeshttps://doi.org/10.1039/c001590copenalex-snapshot

Architecture of europium complexes with sulfobenzenedicarboxylates

inferred← citeshttps://doi.org/10.1039/c0dt01011aopenalex-snapshot

Tripodal imidazole frameworks: Reversible vapour sorption both with and without significant structural changes

inferred← citeshttps://doi.org/10.1039/c0dt01629bopenalex-snapshot

The first porous MOF with photoswitchable linker molecules

inferred← citeshttps://doi.org/10.1039/c0ee00049copenalex-snapshot

Multiscale simulation and modelling of adsorptive processes for energy gas storage and carbon dioxide capture in porous coordination frameworks

inferred← citeshttps://doi.org/10.1039/c0ee00630kopenalex-snapshot

Biofuel purification by pervaporation and vapor permeation in metal–organic frameworks: a computational study

inferred← citeshttps://doi.org/10.1039/c0jm00164copenalex-snapshot

Amorphous nano-structured silicas for high-performance carbon dioxide confinement

inferred← citeshttps://doi.org/10.1039/c0jm02891fopenalex-snapshot

Covalent organic frameworks for extremely high reversible CO 2 uptake capacity: a theoretical approach

inferred← citeshttps://doi.org/10.1039/c0jm03534copenalex-snapshot

Hypercrosslinked organic polymer networks as potential adsorbents for pre-combustion CO2 capture

inferred← citeshttps://doi.org/10.1039/c0nr00042fopenalex-snapshot

Sorbents for CO2 capture from flue gas—aspects from materials and theoretical chemistry

inferred← citeshttps://doi.org/10.1039/c0sm00039fopenalex-snapshot

Protein cage nanoparticles as secondary building units for the synthesis of 3-dimensional coordination polymers

inferred← citeshttps://doi.org/10.1039/c1ce05117bopenalex-snapshot

(C2H8N)2[Be3(HPO3)4]: a low-density beryllium phosphite with large 16-membered rings and helical channels

inferred← citeshttps://doi.org/10.1039/c1ce06224gopenalex-snapshot

Crystalline beryllium carboxylate frameworks with rutile-type and cubic-C 3 N 4 topologies

inferred← citeshttps://doi.org/10.1039/c1cp21673bopenalex-snapshot

Microporous carbon adsorbents with high CO2 capacities for industrial applications

inferred← citeshttps://doi.org/10.1039/c1cs15221aopenalex-snapshot

Progress in adsorption-based CO 2 capture by metal–organic frameworks

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