On the public citation graph
Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration
0 signed · 242 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/1521-3773(20020118)41:2<281::aid-anie281>3.0.co;2-yopenalex-snapshot
A Breathing Hybrid Organic–Inorganic Solid with Very Large Pores and High Magnetic Characteristics
inferredcites →https://doi.org/10.1002/9783527629299openalex-snapshot
Nanotechnology for the Energy Challenge
inferredcites →https://doi.org/10.1002/9783527665105.ch16openalex-snapshot
Nanotechnology for Carbon Dioxide Capture
inferredcites →https://doi.org/10.1002/aic.11531openalex-snapshot
Removal and recovery of compressed CO2 from flue gas by a novel thermal swing chemisorption process
inferredcites →https://doi.org/10.1002/aic.690470719openalex-snapshot
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
inferredcites →https://doi.org/10.1002/anie.200300610openalex-snapshot
Functional Porous Coordination Polymers
inferredcites →https://doi.org/10.1002/anie.200501508openalex-snapshot
An In Situ High‐Temperature Single‐Crystal Investigation of a Dehydrated Metal–Organic Framework Compound and Field‐Induced Magnetization of One‐Dimensional Metal–Oxygen Chains
inferredcites →https://doi.org/10.1002/anie.200705020openalex-snapshot
A Crystalline Mesoporous Coordination Copolymer with High Microporosity
inferredcites →https://doi.org/10.1002/jcc.540110311openalex-snapshot
Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
inferredcites →https://doi.org/10.1002/jcc.540141112openalex-snapshot
General atomic and molecular electronic structure system
inferredcites →https://doi.org/10.1007/bf00753075openalex-snapshot
Compact formula for Coulomb integrals of Slater orbitals
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
inferredcites →https://doi.org/10.1016/j.enconman.2007.06.007openalex-snapshot
Effect of process parameters on power requirements of vacuum swing adsorption technology for CO2 capture from flue gas
inferredcites →https://doi.org/10.1016/j.energy.2008.02.013openalex-snapshot
Design of CO2 absorption plant for recovery of CO2 from flue gases of gas turbine
inferredcites →https://doi.org/10.1016/s0166-1280(03)00338-5openalex-snapshot
Geometry-dependent atomic charge calculations using charge equilibration method with empirical two-center Coulombic terms
inferredcites →https://doi.org/10.1016/s0747-7171(08)80013-2openalex-snapshot
Matrix multiplication via arithmetic progressions
inferredcites →https://doi.org/10.1021/ar020022lopenalex-snapshot
Reticular Chemistry: Occurrence and Taxonomy of Nets and Grammar for the Design of Frameworks
inferredcites →https://doi.org/10.1021/ef040047wopenalex-snapshot
Sequestration of Carbon Dioxide in Coal with Enhanced Coalbed Methane RecoveryA Review
inferredcites →https://doi.org/10.1021/ic00277a030openalex-snapshot
Absolute electronegativity and hardness: application to inorganic chemistry
inferredcites →https://doi.org/10.1021/ic050452iopenalex-snapshot
Microporous Pillared Paddle-Wheel Frameworks Based on Mixed-Ligand Coordination of Zinc Ions
inferredcites →https://doi.org/10.1021/ic060049ropenalex-snapshot
H2, N2, CO, and CO2 Sorption Properties of a Series of Robust Sodalite-Type Microporous Coordination Polymers
inferredcites →https://doi.org/10.1021/ie020251bopenalex-snapshot
Photochemical Removal of Mercury from Flue Gas
inferredcites →https://doi.org/10.1021/j100161a070openalex-snapshot
Charge equilibration for molecular dynamics simulations
inferredcites →https://doi.org/10.1021/j100389a010openalex-snapshot
DREIDING: a generic force field for molecular simulations
inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
inferredcites →https://doi.org/10.1021/ja00275a013openalex-snapshot
Electronegativity-equalization method for the calculation of atomic charges in molecules
inferredcites →https://doi.org/10.1021/ja00290a017openalex-snapshot
Electronegativity equalization: application and parametrization
inferredcites →https://doi.org/10.1021/ja056639qopenalex-snapshot
Effects of Functionalization, Catenation, and Variation of the Metal Oxide and Organic Linking Units on the Low-Pressure Hydrogen Adsorption Properties of Metal−Organic Frameworks
inferredcites →https://doi.org/10.1021/ja0570032openalex-snapshot
Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
inferredcites →https://doi.org/10.1021/ja0753952openalex-snapshot
Porous Crystal Derived from a Tricarboxylate Linker with Two Distinct Binding Motifs
inferredcites →https://doi.org/10.1021/ja076595gopenalex-snapshot
Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks
inferredcites →https://doi.org/10.1021/ja8036096openalex-snapshot
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
inferredcites →https://doi.org/10.1021/ja9057234openalex-snapshot
Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
inferredcites →https://doi.org/10.1021/jo00267a034openalex-snapshot
Absolute electronegativity and hardness: applications to organic chemistry
inferredcites →https://doi.org/10.1021/jp048142topenalex-snapshot
Atomic Charges for Classical Simulations of Polar Systems
inferredcites →https://doi.org/10.1021/jp910522hopenalex-snapshot
A General Approach for Estimating Framework Charges in Metal−Organic Frameworks
inferredcites →https://doi.org/10.1021/la800555xopenalex-snapshot
Separation of CO 2 from CH 4 Using Mixed-Ligand Metal−Organic Frameworks
inferredcites →https://doi.org/10.1021/la9039013openalex-snapshot
Effect of Charge Distribution on RDX Adsorption in IRMOF-10
inferredcites →https://doi.org/10.1038/46248openalex-snapshot
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
inferredcites →https://doi.org/10.1038/nature02311openalex-snapshot
A route to high surface area, porosity and inclusion of large molecules in crystals
inferredcites →https://doi.org/10.1039/b515434kopenalex-snapshot
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
inferredcites →https://doi.org/10.1039/b618320bopenalex-snapshot
Hybrid porous solids: past, present, future
inferredcites →https://doi.org/10.1039/b803498mopenalex-snapshot
Using molecular simulation to characterise metal–organic frameworks for adsorption applications
inferredcites →https://doi.org/10.1039/b804680hopenalex-snapshot
Industrial applications of metal–organic frameworks
inferredcites →https://doi.org/10.1039/b817735jopenalex-snapshot
Secondary building units, nets and bonding in the chemistry of metal–organic frameworks
inferredcites →https://doi.org/10.1039/jr9580004031openalex-snapshot
812. A simple MO–LCAO method for the calculation of charge distributions in saturated organic molecules
inferredcites →https://doi.org/10.1063/1.436185openalex-snapshot
Electronegativity: The density functional viewpoint
inferredcites →https://doi.org/10.1063/1.468398openalex-snapshot
Dynamical fluctuating charge force fields: Application to liquid water
inferredcites →https://doi.org/10.1063/1.555524openalex-snapshot
Binding energies in atomic negative ions
inferredcites →https://doi.org/10.1063/1.556047openalex-snapshot
Binding Energies in Atomic Negative Ions: III
inferredcites →https://doi.org/10.1073/pnas.0602439103openalex-snapshot
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
inferredcites →https://doi.org/10.1093/bib/2.2.199openalex-snapshot
Molecular Modelling: Principles and Applications
inferredcites →https://doi.org/10.1103/physrevb.50.11996openalex-snapshot
Electrostatic potentials for metal-oxide surfaces and interfaces
inferredcites →https://doi.org/10.1126/science.1067208openalex-snapshot
Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage
inferredcites →https://doi.org/10.1126/science.114.2973.670openalex-snapshot
An Interpretation of Bond Lengths and a Classification of Bonds
inferredcites →https://doi.org/10.1126/science.1152516openalex-snapshot
High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO 2 Capture
inferredcites →https://doi.org/10.1126/science.1181761openalex-snapshot
Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks
inferredcites →https://doi.org/10.1126/science.1192160openalex-snapshot
Ultrahigh Porosity in Metal-Organic Frameworks
inferredcites →https://doi.org/10.1126/science.282.5391.1053openalex-snapshot
Fossil Fuels Without CO 2 Emissions
inferredcites →https://doi.org/10.1126/science.283.5405.1148openalex-snapshot
A Chemically Functionalizable Nanoporous Material [Cu 3 (TMA) 2 (H 2 O) 3 ] n
inferredcites →https://doi.org/10.1145/320941.320947openalex-snapshot
Unitary Triangularization of a Nonsymmetric Matrix
inferredcites →https://doi.org/10.1515/ci.2010.32.4.28bopenalex-snapshot
Nanotechnology for the Energy Challenge
inferredcites →https://doi.org/10.6028/nbs.nsrds.34openalex-snapshot
Ionization potentials and ionization limits derived from the analyses of optical spectra
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471238961.0104191518212008.a01.pub3openalex-snapshot
Adsorption
inferred← citeshttps://doi.org/10.1002/9781119819783.ch11openalex-snapshot
Machine Learning‐Aided Discovery of Nanoporous Materials for Energy‐ and Environmental‐Related Applications
inferred← citeshttps://doi.org/10.1002/9781119819783.ch12openalex-snapshot
Big Data Science in Nanoporous Materials
inferred← citeshttps://doi.org/10.1002/9783527693078.ch25openalex-snapshot
Role of Molecular Simulations in the Field of MOFs
inferred← citeshttps://doi.org/10.1002/adfm.202204149openalex-snapshot
An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO‐66 Composite Offering Infinite CO 2 Selectivity
inferred← citeshttps://doi.org/10.1002/adfm.202523872openalex-snapshot
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
inferred← citeshttps://doi.org/10.1002/adts.201900109openalex-snapshot
High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation
inferred← citeshttps://doi.org/10.1002/adts.201900135openalex-snapshot
Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
inferred← citeshttps://doi.org/10.1002/aic.17837openalex-snapshot
Unveiling the potential of MXenes for H 2 purification and CO 2 capture as an emerging family of nanomaterials
inferred← citeshttps://doi.org/10.1002/chem.201806400openalex-snapshot
Theoretical Investigation of the Topology of Spiroborate‐Linked Ionic Covalent Organic Frameworks (ICOFs)
inferred← citeshttps://doi.org/10.1002/chem.202402775openalex-snapshot
CO2 Dynamics in a Flexible Metal‐Organic Framework with Gate‐Opening Phenomenon
inferred← citeshttps://doi.org/10.1002/cite.202200179openalex-snapshot
How to Decarbonize Our Energy Systems: Process‐Informed Design of New Materials for Carbon Capture
inferred← citeshttps://doi.org/10.1002/cphc.201200096openalex-snapshot
3D Hexagonal Mesoporous Silica and Its Organic Functionalization for High CO2 Uptake
inferred← citeshttps://doi.org/10.1002/cphc.201500195openalex-snapshot
Exploiting Large‐Pore Metal–Organic Frameworks for Separations through Entropic Molecular Mechanisms
inferred← citeshttps://doi.org/10.1002/mame.70303openalex-snapshot
Large‐Scale Screening of Covalent Organic Framework/Polymer Mixed‐Matrix Membranes for Advanced Gas Separations
inferred← citeshttps://doi.org/10.1002/marc.70396openalex-snapshot
MOF Triggered Gelation: A Novel Method for Preparation of MOF and Aerogel Composites
inferred← citeshttps://doi.org/10.1002/wcms.1363openalex-snapshot
On flexible force fields for metal–organic frameworks: Recent developments and future prospects
inferred← citeshttps://doi.org/10.1007/978-981-16-7959-9_9openalex-snapshot
Theoretical Study on Catalytic Capture and Fixation of Carbon Dioxide by Metal–Organic Frameworks (MOFs)
inferred← citeshttps://doi.org/10.1007/s10450-019-00187-2openalex-snapshot
The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks
inferred← citeshttps://doi.org/10.1007/s11465-016-0381-2openalex-snapshot
Research on the theory and application of adsorbed natural gas used in new energy vehicles: A review
inferred← citeshttps://doi.org/10.1007/s12039-023-02165-2openalex-snapshot
Electronic structure and reactivity of dehydrobenzo[n]annulene incorporated two-dimensional metal-organic frameworks
inferred← citeshttps://doi.org/10.1007/s40789-023-00661-xopenalex-snapshot
CO2 capture by modified clinoptilolite and its regeneration performance
inferred← citeshttps://doi.org/10.1016/b978-0-08-097035-6.00006-1openalex-snapshot
Modelling of Physisorption in Porous Solids
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00944-xopenalex-snapshot
Adsorption in Metal-Organic Frameworks
inferred← citeshttps://doi.org/10.1016/b978-0-12-805057-6.00003-xopenalex-snapshot
Modeling of Diffusion in MOFs
inferred← citeshttps://doi.org/10.1016/b978-0-12-805057-6.00004-1openalex-snapshot
Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks
inferred← citeshttps://doi.org/10.1016/b978-1-78242-228-0.00001-6openalex-snapshot
Multiscale modeling of nanomaterials
inferred← citeshttps://doi.org/10.1016/j.apenergy.2022.119156openalex-snapshot
Experimental studies, molecular simulation and process modelling\simulation of adsorption-based post-combustion carbon capture for power plants: A state-of-the-art review
inferred← citeshttps://doi.org/10.1016/j.ccst.2025.100373openalex-snapshot
Assessing CO2 separation performances of IL/ZIF-8 composites using molecular features of ILs
inferred← citeshttps://doi.org/10.1016/j.ccst.2025.100559openalex-snapshot
Diffusion explorer for the COF space: Data-driven discovery of high-performing COF membranes for gas separations
inferred← citeshttps://doi.org/10.1016/j.cej.2019.05.113openalex-snapshot
Unlocking CO2 separation performance of ionic liquid/CuBTC composites: Combining experiments with molecular simulations
inferred← citeshttps://doi.org/10.1016/j.cej.2020.124916openalex-snapshot
CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments
inferred← citeshttps://doi.org/10.1016/j.cej.2021.131239openalex-snapshot
Assessing CH4/N2 separation potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer composites
inferred← citeshttps://doi.org/10.1016/j.cej.2021.131574openalex-snapshot
Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
inferred← citeshttps://doi.org/10.1016/j.cej.2022.138218openalex-snapshot
High-throughput virtual screening of metal–organic frameworks for xenon recovery from exhaled anesthetic gas mixture
inferred← citeshttps://doi.org/10.1016/j.ceja.2025.100984openalex-snapshot
Leveraging molecular simulations and machine learning to assess CO2, O2, and N2 adsorption and separation performances of diverse MOF databases
inferred← citeshttps://doi.org/10.1016/j.cejgas.2026.100025openalex-snapshot
High-throughput computational screening of metal organic frameworks (MOFs) for CO2 selective separations: trends, challenges, and future perspectives
inferred← citeshttps://doi.org/10.1016/j.ces.2024.121175openalex-snapshot
A universal model for predicting helium separation in covalent organic frameworks and Metal–organic frameworks
inferred← citeshttps://doi.org/10.1016/j.cjche.2021.09.003openalex-snapshot
Screening and design of COF-based mixed-matrix membrane for CH4/N2 separation
inferred← citeshttps://doi.org/10.1016/j.coche.2019.04.003openalex-snapshot
Simulations of interfacial processes: recent advances in force field development
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113655openalex-snapshot
Identifying promising covalent organic frameworks for HCHO/O2 + N2 adsorption from indoor air pollution using high-throughput computational screening
inferred← citeshttps://doi.org/10.1016/j.cpc.2015.10.005openalex-snapshot
InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF)
inferred← citeshttps://doi.org/10.1016/j.fluid.2013.10.050openalex-snapshot
Designing new amine functionalized metal-organic frameworks for carbon dioxide/methane separation
inferred← citeshttps://doi.org/10.1016/j.fluid.2022.113710openalex-snapshot
Computer-Aided Screening of High Performance Covalent-Organic Frameworks for Removal of So2 from Flue Gases
inferred← citeshttps://doi.org/10.1016/j.gce.2024.07.002openalex-snapshot
Multi-criteria computational screening of [BMIM][DCA]@MOF composites for CO2 capture
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.05.002openalex-snapshot
Prediction of hydrogen storage in IL/COF composites based on high-throughput computational screening and machine learning
inferred← citeshttps://doi.org/10.1016/j.jclepro.2021.129049openalex-snapshot
Optimization of membrane-cryogenic hybrid propane recovery process: From molecular to process simulation
inferred← citeshttps://doi.org/10.1016/j.jcou.2022.102077openalex-snapshot
Exploring covalent organic frameworks for H2S+CO2 separation from natural gas using efficient computational approaches
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.10.006openalex-snapshot
Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
inferred← citeshttps://doi.org/10.1016/j.jssc.2018.09.001openalex-snapshot
A novel fructose-based adsorbent with high capacity and its ethane-selective adsorption property
inferred← citeshttps://doi.org/10.1016/j.jssc.2025.125783openalex-snapshot
Grand canonical Monte Carlo (GCMC) study and the ideal adsorbed solution theory (IAST) on adsorption performance of metal organic frameworks (MOFs) for CH4/N2 separation
inferred← citeshttps://doi.org/10.1016/j.jtice.2024.105556openalex-snapshot
Rapid and accurate identification of effective metal organic frameworks for tetrafluoromethane/nitrogen separation by machine learning
inferred← citeshttps://doi.org/10.1016/j.micromeso.2021.110947openalex-snapshot
Doubling CO2/N2 separation performance of CuBTC by incorporation of 1-n-ethyl-3-methylimidazolium diethyl phosphate
inferred← citeshttps://doi.org/10.1016/j.micromeso.2021.111263openalex-snapshot
Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations
inferred← citeshttps://doi.org/10.1016/j.rineng.2022.100538openalex-snapshot
High-throughput computational screening of Covalent−Organic framework membranes for helium purification
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.2022.120578openalex-snapshot
Multi-scale computational screening to accelerate discovery of IL/COF composites for CO2/N2 separation
inferred← citeshttps://doi.org/10.1016/j.seppur.2024.126539openalex-snapshot
The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation
inferred← citeshttps://doi.org/10.1016/j.seppur.2025.135900openalex-snapshot
A comprehensive and in-depth review of the latest advances in adsorption-based carbon capture under humid conditions
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.137526openalex-snapshot
A generic model for mixture adsorption property prediction (MAPP): Toward efficient discovery of metal-organic frameworks for CO2 capture
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.139545openalex-snapshot
Process-aware high-throughput discovery of metal–organic frameworks for upgrading low-concentration coalbed methane
inferred← citeshttps://doi.org/10.1016/j.softx.2018.11.005openalex-snapshot
GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c02468openalex-snapshot
Transferable and Extensible Machine Learning-Derived Atomic Charges for Modeling Hybrid Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.1c01139openalex-snapshot
Computer-Aided Discovery of MOFs with Calixarene-Analogous Microenvironment for Exceptional SF6 Capture
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00059openalex-snapshot
Adsorption-Driven Heat Pumps: The Potential of Metal–Organic Frameworks
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.chemrev.7b00691openalex-snapshot
Modeling Amorphous Microporous Polymers for CO2Capture and Separations
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.iecr.1c03049openalex-snapshot
Selective Adsorption and Separation of o-Xylene Using an Aluminum-Based Metal–Organic Framework
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c00855openalex-snapshot
Combining Interpretable Machine Learning and Molecular Simulation to Advance the Discovery of COF-Based Membranes for Acid Gas Separation
inferred← citeshttps://doi.org/10.1021/acs.iecr.5c04806openalex-snapshot
ReDD-COFFEE under the Lens: Revealing Adsorption and Separation Performances of Hypothetical COFs Using Molecular Simulations and Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b05487openalex-snapshot
Unlocking the Effect of H2O on CO2 Separation Performance of Promising MOFs Using Atomically Detailed Simulations
inferred← citeshttps://doi.org/10.1021/acs.jced.8b01177openalex-snapshot
Superior Performance of Mesoporous MOF MIL-100 (Fe) Impregnated with Ionic Liquids for CO2 Adsorption
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00876openalex-snapshot
Interpretable Graph Transformer Network for Predicting Adsorption Isotherms of Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00514openalex-snapshot
Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01229openalex-snapshot
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00503openalex-snapshot
Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02156openalex-snapshot
CO 2 Capture from Flue Gas: A High-Fidelity Force Field and Machine Learning Framework for Adsorbent Discovery
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00669openalex-snapshot
Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c03219openalex-snapshot
Parameterization of a Fluctuating Charge Model for Complexes Containing 3d Transition Metals
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c07062openalex-snapshot
Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO2/H2 Separation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c03630openalex-snapshot
Metal Exchange Boosts the CO2 Selectivity of Metal Organic Frameworks Having Zn-Oxide Nodes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c04620openalex-snapshot
Calculation and Measurement of Salt Loading in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c06826openalex-snapshot
High-Throughput Computation Evaluation of Metal–Organic Frameworks for Efficient Perfluorocarbons Recovery
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b04284openalex-snapshot
Atomistic Modeling of Water Thermodynamics and Kinetics within MIL-100(Fe)
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.8b05416openalex-snapshot
Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b09187openalex-snapshot
Efficient Method To Obtain the Force Field for CO2 Adsorption on Zeolite 13X: Understanding the Host–Guest Interaction Mechanisms of Low-Pressure Adsorption
inferred← citeshttps://doi.org/10.1021/acsaem.6c00282openalex-snapshot
Elucidating Transport Mechanisms of a Lithium Salt in the MOF UiO-66
inferred← citeshttps://doi.org/10.1021/acsami.0c10818openalex-snapshot
Facile Synthesis of Hydrophobic Metal–Organic Gels for Volatile Organic Compound Capture
inferred← citeshttps://doi.org/10.1021/acsami.1c11330openalex-snapshot
Oxalamide-Functionalized Metal Organic Frameworks for CO2 Adsorption
inferred← citeshttps://doi.org/10.1021/acsami.1c18521openalex-snapshot
Prediction of O 2 /N 2 Selectivity in Metal–Organic Frameworks via High-Throughput Computational Screening and Machine Learning
inferred← citeshttps://doi.org/10.1021/acsami.2c04016openalex-snapshot
High-Throughput Screening of COF Membranes and COF/Polymer MMMs for Helium Separation and Hydrogen Purification
inferred← citeshttps://doi.org/10.1021/acsami.2c08977openalex-snapshot
Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs
inferred← citeshttps://doi.org/10.1021/acsami.2c17109openalex-snapshot
Multi-Scale Computer-Aided Design of Covalent Organic Frameworks for CO 2 Capture in Wet Flue Gas
inferred← citeshttps://doi.org/10.1021/acsami.3c13533openalex-snapshot
Evaluating CH 4 /N 2 Separation Performances of Hundreds of Thousands of Real and Hypothetical MOFs by Harnessing Molecular Modeling and Machine Learning
inferred← citeshttps://doi.org/10.1021/acsami.4c01641openalex-snapshot
Rapid and Accurate Screening of the COF Space for Natural Gas Purification: COFInformatics
inferred← citeshttps://doi.org/10.1021/acsami.8b04600openalex-snapshot
Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening
inferred← citeshttps://doi.org/10.1021/acsami.8b15684openalex-snapshot
Comment on “Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening”
inferred← citeshttps://doi.org/10.1021/acsami.9b02614openalex-snapshot
Reply to Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”
inferred← citeshttps://doi.org/10.1021/acsmaterialsau.5c00111openalex-snapshot
Molecular Modeling-Based Machine Learning for Accurate Prediction of Gas Diffusivity and Permeability in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acsomega.2c04517openalex-snapshot
Computational Screening of Metal–Organic Frameworks for Ammonia Capture from H 2 /N 2 /NH 3 Mixtures
inferred← citeshttps://doi.org/10.1021/acsomega.8b03014openalex-snapshot
Computational Exploration of IRMOFs for Xenon Separation from Air
inferred← citeshttps://doi.org/10.1021/acssuschemeng.1c02696openalex-snapshot
Identifying Promising Covalent-Organic Frameworks for Decarburization and Desulfurization from Biogas via Computational Screening
inferred← citeshttps://doi.org/10.1021/acssuschemeng.8b03475openalex-snapshot
In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal–Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas
inferred← citeshttps://doi.org/10.1021/acssuschemeng.8b04858openalex-snapshot
Screening and Design of Covalent Organic Framework Membranes for CO 2 /CH 4 Separation
inferred← citeshttps://doi.org/10.1021/acssuschemeng.8b05832openalex-snapshot
Molecular Simulations of MOF Membranes and Performance Predictions of MOF/Polymer Mixed Matrix Membranes for CO2/CH4 Separations
inferred← citeshttps://doi.org/10.1021/acssuschemeng.9b01020openalex-snapshot
Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H2/N2 Separations
inferred← citeshttps://doi.org/10.1021/cg3009688openalex-snapshot
Computer-Aided Design of Interpenetrated Tetrahydrofuran-Functionalized 3D Covalent Organic Frameworks for CO2 Capture
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/cr2003272openalex-snapshot
Carbon Dioxide Capture in Metal–Organic Frameworks
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/ct400952topenalex-snapshot
Extension of the Universal Force Field to Metal–Organic Frameworks
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/jp209895dopenalex-snapshot
Molecular Simulation of a Zn–Triazamacrocyle Metal–Organic Frameworks Family with Extraframework Anions
inferred← citeshttps://doi.org/10.1021/jp307170aopenalex-snapshot
A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks
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/jp4003033openalex-snapshot
A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the13CO2and13CO Adsorption on the Metal–Organic Framework Cu2.97Zn0.03(btc)2
inferred← citeshttps://doi.org/10.1021/jp510415hopenalex-snapshot
Charge Equilibration Based on Atomic Ionization in Metal–Organic Frameworks
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/jz3008485openalex-snapshot
An Extended Charge Equilibration Method
inferred← citeshttps://doi.org/10.1021/jz4015103openalex-snapshot
Origin of Selective Guest-Induced Magnetism Transition in Fe/MOF-74
inferred← citeshttps://doi.org/10.1021/la301915sopenalex-snapshot
Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
inferred← citeshttps://doi.org/10.1021/la302537dopenalex-snapshot
Computational Study of Adsorption and Separation of CO2, CH4, and N2 by an rht-Type Metal–Organic Framework
inferred← citeshttps://doi.org/10.1038/natrevmats.2017.37openalex-snapshot
Computational development of the nanoporous materials genome
inferred← citeshttps://doi.org/10.1038/nchem.1192openalex-snapshot
Large-scale screening of hypothetical metal–organic frameworks
inferred← citeshttps://doi.org/10.1038/nenergy.2016.34openalex-snapshot
The role of metal–organic frameworks in a carbon-neutral energy cycle
inferred← citeshttps://doi.org/10.1038/s41598-024-76491-xopenalex-snapshot
Understanding CO adsorption in MOFs combining atomic simulations and machine learning
inferred← citeshttps://doi.org/10.1038/s42004-023-01090-2openalex-snapshot
A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture
inferred← citeshttps://doi.org/10.1039/c2dt12102fopenalex-snapshot
Separation of CO2–CH4 mixtures in the mesoporous MIL-100(Cr) MOF: experimental and modelling approaches
inferred← citeshttps://doi.org/10.1039/c2ee23201dopenalex-snapshot
Structure–property relationships of porous materials for carbon dioxide separation and capture
inferred← citeshttps://doi.org/10.1039/c2ra00025copenalex-snapshot
Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks
inferred← citeshttps://doi.org/10.1039/c3cp52980kopenalex-snapshot
The binding nature of light hydrocarbons on Fe/MOF-74 for gas separation
inferred← citeshttps://doi.org/10.1039/c3ee24506copenalex-snapshot
Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases
inferred← citeshttps://doi.org/10.1039/c3tb20653jopenalex-snapshot
Impact of phosphorylation on the encapsulation of nucleoside analogues within porous iron(iii) metal–organic framework MIL-100(Fe) nanoparticles
inferred← citeshttps://doi.org/10.1039/c4cs00070fopenalex-snapshot
High-throughput computational screening of metal–organic frameworks
inferred← citeshttps://doi.org/10.1039/c5ta03864bopenalex-snapshot
Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks
inferred← citeshttps://doi.org/10.1039/c7ra05801bopenalex-snapshot
A computational approach towards understanding hydrogen gas adsorption in Co–MIL-88A
inferred← citeshttps://doi.org/10.1039/c7ra07363aopenalex-snapshot
Screening metal–organic frameworks for mixture separations in fixed-bed adsorbers using a combined selectivity/capacity metric
inferred← citeshttps://doi.org/10.1039/c8ee02582gopenalex-snapshot
High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes
inferred← citeshttps://doi.org/10.1039/c9me00163hopenalex-snapshot
Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO 2 /CH 4 separation
inferred← citeshttps://doi.org/10.1039/d0ma00039fopenalex-snapshot
Revealing the effect of structure curations on the simulated CO 2 separation performances of MOFs
inferred← citeshttps://doi.org/10.1039/d0ra02212hopenalex-snapshot
Switching Xe/Kr adsorption selectivity in modified SBMOF-1: a theoretical study
inferred← citeshttps://doi.org/10.1039/d0ta04574hopenalex-snapshot
Can COFs replace MOFs in flue gas separation? high-throughput computational screening of COFs for CO 2 /N 2 separation
inferred← citeshttps://doi.org/10.1039/d1dt02772gopenalex-snapshot
Enhanced water stability and high CO 2 storage capacity of a Lewis basic sites-containing zirconium metal–organic framework
inferred← citeshttps://doi.org/10.1039/d1ma00026hopenalex-snapshot
Recent advances in simulating gas permeation through MOF membranes
inferred← citeshttps://doi.org/10.1039/d1me00085copenalex-snapshot
Engineering metal–organic frameworks for adsorption-based gas separations: from process to atomic scale
inferred← citeshttps://doi.org/10.1039/d3cp01073bopenalex-snapshot
In silico characterization of nanoparticles
inferred← citeshttps://doi.org/10.1039/d3dd00179bopenalex-snapshot
A human-in-the-loop approach for visual clustering of overlapping materials science data
inferred← citeshttps://doi.org/10.1039/d3ta02666copenalex-snapshot
Machine learning-assisted computational exploration of the optimal loading of IL in IL/COF composites for carbon dioxide capture
inferred← citeshttps://doi.org/10.1039/d5ee01732gopenalex-snapshot
An ecosystem of carbon dioxide removal reviews – part 1: direct air CO 2 capture and storage
inferred← citeshttps://doi.org/10.1039/d5ma00017copenalex-snapshot
Rational design of lanthanide-based metal–organic frameworks for CO 2 capture using computational modeling
inferred← citeshttps://doi.org/10.1051/e3sconf/202128702011openalex-snapshot
Metal-Organic Frameworks: Screening M-MOF-74 (M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, and Zn) Based for Carbon Dioxide Adsorption
inferred← citeshttps://doi.org/10.1063/1.4791569openalex-snapshot
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
inferred← citeshttps://doi.org/10.1063/1.5025184openalex-snapshot
Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations
inferred← citeshttps://doi.org/10.1063/5.0150280openalex-snapshot
Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/5.0173333openalex-snapshot
Reactive force field potential with shielded long-range Coulomb interaction: Application to graphene–water capacitors
inferred← citeshttps://doi.org/10.1063/5.0252904openalex-snapshot
Impact of carbon dioxide loading on the thermal conductivity of metal organic frameworks
inferred← citeshttps://doi.org/10.1080/08927022.2013.819102openalex-snapshot
On the inner workings of Monte Carlo codes
inferred← citeshttps://doi.org/10.1080/08927022.2013.829225openalex-snapshot
Exploring new methods and materials for enantioselective separations and catalysis
inferred← citeshttps://doi.org/10.1088/2515-7639/ad80cdopenalex-snapshot
Finding high-performance MOFs for effective SF6/N2 separation through high-throughput computational screening and machine learning
inferred← citeshttps://doi.org/10.1126/sciadv.aea1857openalex-snapshot
Interplay between noble gases and MOFs: Insights from 129 Xe and 83 Kr NMR spectroscopy
inferred← citeshttps://doi.org/10.1201/b18039-10openalex-snapshot
Modeling of Zeolitic-Like Hybrid Materials for Gas Separation
inferred← citeshttps://doi.org/10.1201/b18039-11openalex-snapshot
Modeling Adsorptive Separations Using Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1201/b18039-3openalex-snapshot
On the Application of Classical Molecular Simulations of Adsorption in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1201/b18039-5openalex-snapshot
Accurate ab initio Description of Adsorption on Coordinatively Unsaturated Sites in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1201/b18039-8openalex-snapshot
Molecular Modeling of Gas Separation in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1201/b18039-9openalex-snapshot
Molecular Modeling of Metal–Organic Frameworks for Carbon Dioxide Separation Applications
inferred← citeshttps://doi.org/10.2139/ssrn.4171673openalex-snapshot
Correlation between Structure and Dynamics of Co2 Confined in Mg-Mof-74 and the Role of Inter-Crystalline Space: A Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.5772/64226openalex-snapshot
Molecular Simulations for Adsorption-Based CO2 Separation Using Metal Organic Frameworks
inferred← citeshttps://doi.org/10.70675/19dc1696z5eb5z4f59z8b41zd2fea7500c95openalex-snapshot
"Cage" Nano and Micro-particles for Biomedical Applications
inferred← citeshttps://doi.org/10.70675/31e844acz6215z45a2z8fb8z21686da2b1a2openalex-snapshot
Etude du captage post-combustion du co2 grâce à un procédé vsa (vacuum swing adsorption) avec de nouveaux adsorbants
inferred← citeshttps://doi.org/10.7907/ze9t-v407openalex-snapshot
Computational Investigation of Ionic Diffusion in Polymer Electrolytes for Lithium-Ion Batteries
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.