Chemical Science · 2018 · 60 citations · 52 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryInorganic ChemistryMaterials ChemistryAdsorption At InterfacesInorganic MaterialsMetal OxidesMetal-ligand BondingSurface AdsorptionTransition Metal ChemistryMetal AdsorptionMetal-organic Framework AdsorptionMetal-organic Frameworks
The work provides molecular level insight into the CO<sub>2</sub>adsorption properties of an isostructural series of MOFs, known as M-BTT.
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17
Van der Waals Density Functional for General Geometries
M. Dion, Hanna A. Rydberg, Elsebeth Schröder et al. · Physical Review Letters · 2004 · 5.6K citations · Full text
Natural Sciences, Chemistry, Physics +13