Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs) has opened the door to an increasing number of possible catalytic applications. The great versatility of MOFs creates a large chemical space, whose thorough experimental examination becomes practically impossible. Therefore, computational modeling is a key tool to support, rationalize, and guide experimental efforts. In this outlook we survey the main methodologies employed to model MOFs for catalysis, and we review selected recent studies on the functionalization of their nodes. We pay special attention to catalytic applications involving natural gas conversion.

• Publication year

  2017

• Venue

  ACS Central Science

• Publication date

  2017-12-21

• Fields of study

  Medicine, Chemistry, Engineering, Computer Science

• Identifiers
  DOI 10.1021/acscentsci.7b00500PMID 29392172PMCID 5785762
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• A porous, electrically conductive hexa-zirconium(iv) metal–organic framework

  2018cited by this paper
• Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks

  2018cited by this paper
• Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

  2018cited by this paper
• C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

  2018cited by this paper
• Assembly of dicobalt and cobalt-aluminum oxide clusters on metal-organic framework and nanocast silica supports.

  2017cited by this paper
• Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.

  2017cited by this paper
• Hydrogen Oxidation and Water Dissociation over an Oxygen-Enriched Ni/YSZ Electrode in the Presence of an Electric Field: A First-Principles-Based Microkinetic Model

  2017cited by this paper
• Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization.

  2017cited by this paper
• Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

  2017cited by this paper
• Porous Molecular Solids and Liquids

  2017cited by this paper
• Thiolate–palladium(IV) or sulfonium–palladate(0)? A theoretical study on the mechanism of palladium-catalyzed C–S bond formation reactions

  2017cited by this paper
• Catalytic Zirconium/Hafnium-Based Metal–Organic Frameworks

  2017cited by this paper
• A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?

  2017cited by this paper
• Heterogeneous Epoxide Carbonylation by Cooperative Ion-Pair Catalysis in Co(CO)4–-Incorporated Cr-MIL-101

  2017cited by this paper
• Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium.

  2017cited by this paper
• Catalysts by Design: The Power of Theory.

  2017cited by this paper
• CO2 Capture and Separations Using MOFs: Computational and Experimental Studies.

  2017cited by this paper
• Grand Challenges and Future Opportunities for Metal–Organic Frameworks

  2017cited by this paper
• Cerium(IV) vs Zirconium(IV) Based Metal–Organic Frameworks for Detoxification of a Nerve Agent

  2017cited by this paper
• Molecular Retrofitting Adapts a Metal–Organic Framework to Extreme Pressure

  2017cited by this paper
• Ab Initio Molecular Dynamic Simulations on Pd Clusters Confined in UiO-66-NH2

  2017cited by this paper
• Synthesis of Single Atom Based Heterogeneous Platinum Catalysts: High Selectivity and Activity for Hydrosilylation Reactions

  2017cited by this paper
• The Postsynthetic Renaissance in Porous Solids.

  2017cited by this paper
• Hybrid computational approaches for deriving quantum mechanical insights into metal–organic frameworks

  2017cited by this paper
• Mechanistic insights into the formation of butene isomers from 1-butanol in H-ZSM-5: DFT based microkinetic modelling

  2017cited by this paper
• Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces.

  2017cited by this paper
• Metal–organic and covalent organic frameworks as single-site catalysts

  2017cited by this paper
• Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

  2017cited by this paper
• Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework

  2017cited by this paper
• Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

  2017cited by this paper
• Computational Chemistry Methods for Nanoporous Materials

  2017cited by this paper
• Ionic Exchange of Metal-Organic Frameworks to Access Single Nickel Sites for Efficient Electroreduction of CO2.

  2017cited by this paper
• The mechanism of an asymmetric ring-opening reaction of epoxide with amine catalyzed by a metal-organic framework: insights from combined quantum mechanics and molecular mechanics calculations.

  2017cited by this paper
• Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000.

  2017cited by this paper
• Postsynthetic Tuning of Metal-Organic Frameworks for Targeted Applications.

  2017cited by this paper
• When defects turn into virtues: the curious case of zirconium-based metal-organic frameworks

  2017cited by this paper
• Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation.

  2017cited by this paper
• Catalytically Active Silicon Oxide Nanoclusters Stabilized in a Metal-Organic Framework.

  2017cited by this paper
• Generation of subnanometric platinum with high stability during transformation of a 2D zeolite into 3D.

  2017cited by this paper
• Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization

  2017cited by this paper
• Single-Site Cobalt Catalysts at New Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6 Metal-Organic Framework Nodes for Highly Active Hydrogenation of Nitroarenes, Nitriles, and Isocyanides.

  2017cited by this paper
• Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework.

  2017cited by this paper
• Surface Organometallic and Coordination Chemistry Toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities

  2016cited by this paper
• Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

  2016cited by this paper
• Chemoselective single-site Earth-abundant metal catalysts at metal–organic framework nodes

  2016cited by this paper
• Selective Dimerization of Ethylene to 1-Butene with a Porous Catalyst

  2016cited by this paper
• Calcium Vapor Adsorption on the Metal–Organic Framework NU-1000: Structure and Energetics

  2016cited by this paper
• A density functional theory study of ethylene epoxidation catalyzed by niobium-doped silica

  2016cited by this paper
• Synthetic Access to Atomically Dispersed Metals in Metal-Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach

  2016cited by this paper
• Diffusion-Controlled Rotation of Triptycene in a Metal–Organic Framework (MOF) Sheds Light on the Viscosity of MOF-Confined Solvent

  2016cited by this paper
• Heterogeneous Catalysis: Understanding for Designing, and Designing for Applications.

  2016cited by this paper
• Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66

  2016cited by this paper
• Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities

  2016cited by this paper
• Zr‐Based Metal—Organic Frameworks: Design, Synthesis, Structure, and Applications

  2016cited by this paper
• MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

  2016cited by this paper
• Mechanism of Ullmann Coupling Reaction of Chloroarene on Au/Pd Alloy Nanocluster: A DFT Study

  2016cited by this paper
• Stable Metal-Organic Framework-Supported Niobium Catalysts.

  2016cited by this paper
• A metal–organic framework immobilised iridium pincer complex† †Electronic supplementary information (ESI) available: Detailed experimental procedures. CCDC 1465323. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc01376g

  2016cited by this paper
• Evaluation of Brønsted acidity and proton topology in Zr- and Hf-based metal–organic frameworks using potentiometric acid–base titration

  2016cited by this paper
• Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks.

  2016cited by this paper
• Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

  2016cited by this paper
• Zr-based metal-organic frameworks: design, synthesis, structure, and applications.

  2016cited by this paper
• Reaction Mechanism of Nerve-Agent Decomposition with Zr-Based Metal Organic Frameworks

  2016cited by this paper
• Dioxygen binding to Fe-MOF-74: microscopic insights from periodic QM/MM calculations

  2016cited by this paper
• An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation.

  2016cited by this paper
• A DFT Study on the Binuclear CuAAC Reaction: Mechanism in Light of New Experiments

  2016cited by this paper
• Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66.

  2016cited by this paper
• Mn（I）催化亚胺和炔烃脱氢偶联反应的机理研究

  2016cited by this paper
• Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000.

  2016cited by this paper
• Mechanism of Vanadium-Catalyzed Deoxydehydration of Vicinal Diols: Spin-Crossover-Involved Processes

  2016cited by this paper
• Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities.

  2016cited by this paper
• Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions.

  2016cited by this paper
• Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support

  2016cited by this paper
• Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

  2016cited by this paper
• Metal-Organic Framework Nodes Support Single-Site Magnesium-Alkyl Catalysts for Hydroboration and Hydroamination Reactions.

  2016cited by this paper
• Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework.

  2016cited by this paper
• MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

  2016cited by this paper
• Catalysis by Supported Single Metal Atoms

  2016cited by this paper
• Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

  2016cited by this paper
• Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

  2016cited by this paper
• Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins.

  2016cited by this paper
• Exploring the Oxidative-Addition Pathways of Phenyl Chloride in the Presence of PdII Abnormal N-Heterocyclic Carbene Complexes: A DFT Study.

  2016cited by this paper
• Vibrational fingerprint of the absorption properties of UiO-type MOF materials

  2016cited by this paper
• Extension of the Universal Force Field for Metal-Organic Frameworks.

  2016cited by this paper
• Flexible Zirconium Metal-Organic Frameworks as Bioinspired Switchable Catalysts.

  2016cited by this paper
• Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization

  2016cited by this paper
• Postsynthetic Modification of Zirconium Metal‐Organic Frameworks

  2016cited by this paper
• Chemical, thermal and mechanical stabilities of metal–organic frameworks

  2016cited by this paper
• Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities.

  2016cited by this paper
• Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc01732g

  2015cited by this paper
• A Dinuclear Ruthenium-Based Water Oxidation Catalyst: Use of Non-Innocent Ligand Frameworks for Promoting Multi-Electron Reactions

  2015cited by this paper
• Computational characterization and prediction of metal-organic framework properties

  2015cited by this paper
• Cooperative Cluster Metalation and Ligand Migration in Zirconium Metal-Organic Frameworks.

  2015cited by this paper
• Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks.

  2015cited by this paper
• Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc).

  2015cited by this paper
• Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers.

  2015cited by this paper
• Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products

  2015cited by this paper
• Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

  2015cited by this paper
• Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization

  2015cited by this paper
• Catalysis Applications of Size-Selected Cluster Deposition

  2015cited by this paper

• Advancements in Understanding the Physicochemical Properties of Reticular Materials: An In Situ and Operando Spectroscopic Perspective

  2025cites this paper
• Architecting Metal–Organic Framework-Based/Derived Catalysts for Methane Functionalization

  2025cites this paper
• Hydrogenation of ethylene over molybdenum-sulfur complexes supported on UiO-66.

  2025cites this paper
• Ethylene Dimerization on Ni-Supported NU-1000: A Comprehensive Theoretical Study

  2025cites this paper
• Density functional theory insights into the solvent effect on the binding energies of Cd2+ in functionalized MOFs

  2025cites this paper
• Ethylene Oligomerization on Defective Metal-Organic Framework HKUST-1-Supported Dihydrides: A Computational Investigation.

  2025cites this paper
• Theoretical study of the mechanisms of activation/deactivation of luminescence in a UiO-66 type sensor modified with Ln3+ (Eu and Tb) as dopant ions.

  2025cites this paper
• MOFs for (bio)chemical sensor devices

  2025cites this paper
• Tuning the charge transfer and band shape of donor–acceptor covalent organic frameworks for optoelectronics

  2025cites this paper
• Pt Cluster Catalysts and Alkane to Aromatic Conversion Evaluated Using a Combination of Swarm Intelligence and Density Functional Theory

  2025cites this paper
• Recent Advances in the Application of MOFs in Supercapacitors

  2025cites this paper
• Recent advances in MOF-modified electrochemical sensor for point-of-care detecting cardiac biomarkers

  2025cites this paper
• Unravelling the Potential of Crude Enzyme Extracts for Biocatalyst Entrapment in Metal-Organic Frameworks.

  2025cites this paper
• Post-Modification of MOF with Electron Donor for Efficient Photocatalytic Oxidative Organic Transformations.

  2025cites this paper
• Mechanistic assessments of acetaldehyde aldol condensation under capillary condensation within defective Zr-MOFs

  2025cites this paper
• AgAu-modified quasi-MIL-53 hybrid nanozymes with triple enzyme-like activities for boosting biocatalytic disinfection.

  2024cites this paper
• Metal-Organic Frameworks through the Lens of Artificial Intelligence: A Comprehensive Review.

  2024cites this paper
• Tunable optical properties of isoreticular UiO-67 MOFs for photocatalysis: a theoretical study.

  2024cites this paper
• A postsynthetically modified MOF-808 as a fluorescent sensor for the detection of nitrofurazone antibiotic

  2024cites this paper
• A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy

  2024cites this paper
• Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments

  2024cites this paper
• Unveiling the Role and Stabilization Mechanism of Cu+ into Defective Ce-MOF Clusters during CO Oxidation

  2024cites this paper
• DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations.

  2024cites this paper
• Metal–Organic Frameworks (MOFs) Morphology Control: Recent Progress and Challenges

  2024cites this paper
• Powders to Thin Films: Advances in Conjugated Microporous Polymer Chemical Sensors.

  2024cites this paper
• Quest for Multifunctionality: Current Progress in the Characterization of Heterometallic Metal-Organic Frameworks.

  2024cites this paper
• Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production

  2024cites this paper
• Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity That Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

  2023cites this paper
• Dissecting the Water Uptake Behavior of Metal–Organic Frameworks Using Their Isolated Linkers and Metal Nodes

  2023cites this paper
• Host–guest interactions in framework materials: Insight from modeling

  2023cites this paper
• Cations Mediate Lithium Polysulfide Adsorption in Metal–Organic Frameworks for Lithium–Sulfur Batteries

  2023cites this paper
• Pressure and temperature influence the efficacy of metal-organic frameworks for carbon capture and conversion

  2023cites this paper
• A review of metal–organic framework (MOF) materials as an effective photocatalyst for degradation of organic pollutants

  2023cites this paper
• Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis.

  2023cites this paper
• Recent Advances in Metal-Organic Framework (MOF)-Based Photocatalysts: Design Strategies and Applications in Heavy Metal Control

  2023cites this paper
• Characterization, Structure, and Reactivity of Hydroxyl Groups on Metal‐Oxide Cluster Nodes of Metal–Organic Frameworks: Structural Diversity and Keys to Reactivity and Catalysis

  2023cites this paper
• Challenge of Small Energy Differences in Metal–Organic Framework Reactivity

  2023cites this paper
• The coordination chemistry and supramolecular interactions of 2-(2′-Pyridyl)imidazole ligand: a comprehensive review with theoretical insight

  2023cites this paper
• Computational quantum chemistry of metal–organic frameworks

  2023cites this paper
• Computational Design of Magnetic Molecules and their Environment: From Quantum Chemistry to Machine Learning and Multi-Scale Simulations.

  2023cites this paper
• Validation of the Cossee–Arlman mechanism for propylene oligomerization on Ni/UiO-66

  2023cites this paper
• Data Processing of Ethylbenzene Oxidation Process using the Artificial Neural Networks

  2023cites this paper
• Metal–organic frameworks as catalysts and biocatalysts for methane oxidation: The current state of the art

  2023cites this paper
• Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields.

  2023cites this paper
• Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis.

  2023cites this paper
• High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design

  2023cites this paper
• Direct Observation of Modulated Radical Spin States in Metal-Organic Frameworks by Controlled Flexibility.

  2022cites this paper
• Effectively Decontaminating Protein-Bound Uremic Toxins in Human Serum Albumin Using Cationic Metal-Organic Frameworks.

  2022cites this paper
• Adapting UFF4MOF for Heterometallic Rare-Earth Metal-Organic Frameworks.

  2022cites this paper
• Designing Metal-Chelator-like Traps by Encoding Amino Acids in Zirconium-Based Metal–Organic Frameworks

  2022cites this paper
• Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

  2022cites this paper
• Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes Assisted by Linker Amine Groups of the Metal–Organic Framework CAU-1

  2022cites this paper
• UiO-66 metal organic frameworks with high contents of flexible adipic acid co-linkers.

  2022cites this paper
• Exploring the coordination chemistry of a low symmetry, bent dipyridyl ligand

  2022cites this paper
• Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66

  2022cites this paper
• Experimental and DFT Study of Transition Metal Doping in a Zn-BDC MOF to Improve Electrical and Visible Light Absorption Properties

  2022cites this paper
• Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation

  2022cites this paper
• Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces.

  2022cites this paper
• Biocatalytic conversion of sunlight and carbon dioxide to solar fuels and chemicals

  2022cites this paper
• Highly Efficient and Stable Eu3+-Doped CsPbBr3/Cs4PbBr6 Perovskites for White Light-Emitting Diodes

  2022cites this paper
• Recent advances of functional heterometallic-organic framework (HMOF) materials: Design strategies and applications

  2022cites this paper
• MOF-enabled confinement and related effects for chemical catalyst presentation and utilization.

  2022cites this paper
• Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework.

  2022cites this paper
• Quasi-Metal Organic Frameworks: Preparation, Applications and Future Perspectives

  2022cites this paper
• Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

  2022cites this paper
• Ab Initio Study of Hydrostable Metal–Organic Frameworks for Postsynthetic Modification and Tuning toward Practical Applications

  2022cites this paper
• Porous, lightweight, metal organic materials

  2021cites this paper
• Spatially isolated cobalt oxide sites derived from MOFs for direct propane dehydrogenation.

  2021cites this paper
• 25 years of Reticular Chemistry.

  2021cites this paper
• Heterogenisation of polyoxometalates and other metal-based complexes in metal-organic frameworks: from synthesis to characterisation and applications in catalysis.

  2021cites this paper
• Metal Organic Frameworks (MOFs) as Photocatalysts for the Degradation of Agricultural Pollutants in Water

  2021cites this paper
• Bioresponsive metal–organic frameworks: Rational design and function

  2021cites this paper
• Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes

  2021cites this paper
• Syntheses of a series of lanthanide metal–organic frameworks for efficient UV-light-driven dye degradation: experiment and simulation

  2021cites this paper
• Metal-organic frameworks as chemical reaction flask

  2021cites this paper
• Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective

  2021cites this paper
• Tuning electronic properties of conductive 2D layered metal–organic frameworks via host–guest interactions: Dioxygen as an electroactive chemical stimuli

  2021cites this paper
• Beyond structural motifs: the frontier of actinide-containing metal–organic frameworks†

  2021cites this paper
• Zr-MOFs Integrated with a Guest Capturer and a Photosensitizer for the Simultaneous Adsorption and Degradation of 4-Chlorophenol.

  2021cites this paper
• Hydrogenation of Carbon Dioxide into Formic Acid by Aluminum Ligated NNN Pincer Fullerene Through Metal–Ligand H2O-Assisted Pathway: A Computational Study

  2021cites this paper
• A review on metal-organic frameworks photoelectrochemistry: A headlight for future applications

  2021cites this paper
• Amino-functionalized zirconium and cerium MOFs: Catalysts for visible light induced aerobic oxidation of benzylic alcohols and microwaves assisted N-Alkylation of amines

  2021cites this paper
• 25 Jahre retikuläre Chemie

  2021cites this paper
• PoreMatMod.jl: Julia Package for in Silico Postsynthetic Modification of Crystal Structure Models

  2021cites this paper
• Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF

  2021cites this paper
• Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)

  2021cites this paper
• The Chemistry of Reticular Framework Nanoparticles: MOF, ZIF, and COF Materials

  2020cites this paper
• Stabilities and Electronic Structures of Transition Metal (Cu, Ag, Au, Ni, Pd, Pt) Cluster-Confined UiO-66

  2020cites this paper
• The Variational Localized Active Space Self-Consistent Field Method.

  2020cites this paper
• Hierarchical Ti-Based MOF with Embedded RuO2 Nanoparticles: a Highly Efficient Photoelectrode for Visible Light Water Oxidation

  2020cites this paper
• Co-based MOF for efficient degradation of RB in aqueous solutions by peroxymonosulfate activation

  2020cites this paper
• Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters.

  2020cites this paper
• Electronic Properties of Artificial Metal‐DNA Base Pair Complexes Formed from Hydroxypyridone Base

  2020cites this paper
• Recent trends on density functional theory–assisted calculations of structures and properties of metal–organic frameworks and metal–organic frameworks-derived nanocarbons

  2020cites this paper
• Unexpected "Spontaneous" Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles.

  2020cites this paper
• In silico investigation of Cu(In,Ga)Se2-based solar cells.

  2020cites this paper
• Hollow waxberry-like cobalt–nickel oxide/S,N-codoped carbon nanospheres as a trifunctional electrocatalyst for OER, ORR, and HER

  2020cites this paper
• Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds

  2020cites this paper
• Dialing in Catalytic Sites on Metal Organic Framework Nodes: MIL-53(Al) and MIL-68(Al) Probed with Methanol Dehydration Catalysis.

  2020cites this paper
• Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks

  2020cites this paper