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Electronic structures and magnetism of Zr-, Th-, and U-based metal-organic frameworks (MOFs) by density functional theory

Shubham Pandey, Brian Demaske, Otega A. Ejegbavwo, Anna A. Berseneva, Wahyu Setyawan, Natalia B. Shustova, Simon R. Phillpot

2020Computational Materials Science38 citationsDOIOpen Access PDF

Topics & Concepts

Density functional theoryMagnetismMetal-organic frameworkElectronic structureMaterials scienceChemistryComputational chemistryChemical physicsCondensed matter physicsPhysical chemistryPhysicsAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsX-ray Diffraction in CrystallographyNuclear Materials and Properties
Electronic structures and magnetism of Zr-, Th-, and U-based metal-organic frameworks (MOFs) by density functional theory | Litcius