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Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics
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April 2021 |
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Encoding Multilayer Complexity in Anti‐Counterfeiting Heterometallic MOF‐Based Optical Tags
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December 2020 |
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Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics
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April 2021 |
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Molecular Surgery at Microporous MOF for Mesopore Generation and Renovation
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May 2021 |
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Incorporation of Functional Groups in Porphyrinic Metal‐Organic Frameworks by Post‐modification for Highly Efficient Oxidation Catalysis
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June 2020 |
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A Hydrophobic Metal-Organic Framework Based on Cubane-Type [Co 4 (μ 3 -F) 3 (μ 3 -SO 4 )] 3+ Clusters for Gas Storage and Adsorption Selectivity of Benzene over Cyclohexane
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July 2016 |
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An Ultrahydrophobic Fluorous Metal-Organic Framework Derived Recyclable Composite as a Promising Platform to Tackle Marine Oil Spills
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June 2016 |
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[NaCu(2,4-HPdc)(2,4-Pdc)] Mixed Metal-Organic Framework as a Heterogeneous Catalyst: A Mixed Metal-Organic Framework as a Heterogeneous Catalyst
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September 2015 |
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Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
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First-principles calculations of NMR parameters for phosphate materials
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September 2010 |
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A Heterometallic MOF based on Monofunctional Linker by “One-pot” Solvothermal Method for Highly Selective Gas Adsorption: A Heterometallic MOF based on Monofunctional Linker by “One-pot” Solvothermal Method for Highly Selective Gas Adsorption
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April 2020 |
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Recent advances in post-synthetic modification of metal–organic frameworks: New types and tandem reactions
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January 2019 |
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NbF5 and TaF5: Assignment of 19F NMR resonances and chemical bond analysis from GIPAW calculations
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November 2013 |
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Polycrystalline rare-earth metal-organic framework membranes with in-situ healing ability for efficient alcohol dehydration
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September 2020 |
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The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
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July 2011 |
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NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
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May 2014 |
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Achieving High Performance Metal–Organic Framework Materials through Pore Engineering
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August 2021 |
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Selectivity of C–H Activation and Competition between C–H and C–F Bond Activation at Fluorocarbons
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June 2017 |
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Enhancing Higher Hydrocarbons Capture for Natural Gas Upgrading by Tuning van der Waals Interactions in fcu -Type Zr-MOFs
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December 2017 |
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A Series of Metal–Organic Framework Isomers Based on Pyridinedicarboxylate Ligands: Diversified Selective Gas Adsorption and the Positional Effect of Methyl Functionality
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January 2021 |
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Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models
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November 2020 |
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Influence of Polymorphs and Local Defect Structures on NMR Parameters of Graphite Fluorides
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January 2021 |
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Defect and Linker Effects on the Binding of Organophosphorous Compounds in UiO-66 and Rare-Earth MOFs
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November 2018 |
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Magnetic Tunability in RE-DOBDC MOFs via NO x Acid Gas Adsorption
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April 2020 |
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Kinetically Controlled Linker Binding in Rare Earth-2,5-Dihydroxyterepthalic Acid Metal–Organic Frameworks and Its Predicted Effects on Acid Gas Adsorption
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November 2021 |
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Covert MOF-Based Photoluminescent Tags via Tunable Linker Energetics
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January 2022 |
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Multifunctional, Tunable Metal–Organic Framework Materials Platform for Bioimaging Applications
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June 2017 |
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Fluorine Doping Strengthens the Lithium-Storage Properties of the Mn-Based Metal–Organic Framework
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August 2017 |
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Cooperative Sieving and Functionalization of Zr Metal–Organic Frameworks through Insertion and Post-Modification of Auxiliary Linkers
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April 2019 |
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NO x Adsorption and Optical Detection in Rare Earth Metal–Organic Frameworks
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October 2019 |
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Postsynthetic Modification of ZIF-8 Membranes via Membrane Surface Ligand Exchange for Light Hydrocarbon Gas Separation Enhancement
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December 2019 |
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Tuned Hydrogen Bonding in Rare-Earth Metal–Organic Frameworks for Design of Optical and Electronic Properties: An Exemplar Study of Y–2,5-Dihydroxyterephthalic Acid
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January 2020 |
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Metal−Organic Frameworks with Functional Pores for Recognition of Small Molecules
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August 2010 |
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Determination of the Oligomeric Number and Intermolecular Distances of Membrane Protein Assemblies by Anisotropic 1 H-Driven Spin Diffusion NMR Spectroscopy
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journal
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June 2006 |
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A Cubic, 12-Connected, Microporous Metal−Organometallic Phosphate Framework Sustained by Truncated Tetrahedral Nodes
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journal
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February 2011 |
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Tunable Rare-Earth fcu-MOFs: A Platform for Systematic Enhancement of CO2 Adsorption Energetics and Uptake
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journal
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May 2013 |
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Sequential Linker Installation: Precise Placement of Functional Groups in Multivariate Metal–Organic Frameworks
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journal
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March 2015 |
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Tunable Rare Earth fcu -MOF Platform: Access to Adsorption Kinetics Driven Gas/Vapor Separations via Pore Size Contraction
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journal
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April 2015 |
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Centerband-Only Detection of Exchange: Efficient Analysis of Dynamics in Solids by NMR
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journal
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September 1999 |
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Continuous Breathing Rare-Earth MOFs Based on Hexanuclear Clusters with Gas Trapping Properties
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journal
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June 2021 |
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Fluoro-Bridged Clusters in Rare-Earth Metal–Organic Frameworks
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journal
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October 2021 |
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Linker Installation: Engineering Pore Environment with Precisely Placed Functionalities in Zirconium MOFs
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journal
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July 2016 |
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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
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journal
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December 2015 |
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Towards estimation of CO2 adsorption on highly porous MOF-based adsorbents using gaussian process regression approach
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journal
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August 2021 |
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Positive effect of the fluorine moiety on the oxygen storage capacity of UiO-66 metal–organic frameworks
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journal
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January 2016 |
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Structure and electronic properties of rare earth DOBDC metal–organic-frameworks
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journal
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January 2019 |
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Synthetic approaches for accessing rare-earth analogues of UiO-66
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journal
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January 2021 |
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Design of a MOF based on octa-nuclear zinc clusters realizing both thermal stability and structural flexibility
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journal
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January 2022 |
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Fluorine as a structure-directing element in organometallic fluorides: discrete molecules, supramolecular self-assembly and host–guest complexation †
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journal
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January 1999 |
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NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
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journal
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January 2011 |
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The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy
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journal
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January 2012 |
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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journal
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September 2009 |
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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
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journal
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October 1994 |
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Ab initiomolecular dynamics for liquid metals
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journal
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January 1993 |
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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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journal
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May 1994 |
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
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From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
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All-electron magnetic response with pseudopotentials: NMR chemical shifts
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journal
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May 2001 |
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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journal
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April 2008 |
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Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
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Secondary building units as the turning point in the development of the reticular chemistry of MOFs
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journal
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October 2018 |
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Interfacial Design of Mixed Matrix Membranes via Grafting PVA on UiO-66-NH2 to Enhance the Gas Separation Performance
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journal
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May 2021 |
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Hydrogen-Bonding Linkers Yield a Large-Pore, Non-Catenated, Metal-Organic Framework with pcu Topology
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journal
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February 2020 |