DFT-based evaluation of covalent organic frameworks for adsorption, optoelectronic, clean energy storage, and gas sensor applications
Abhay P Srivastava, Brijesh K. Pandey
Topics & Concepts
Density functional theoryvan der Waals forceAb initioBand gapCharge (physics)AdsorptionMaterials scienceStability (learning theory)Molecular physicsBasis setAb initio quantum chemistry methodsPhononChemistryComputational chemistryChemical physicsElectronic band structureWave functionEnergy (signal processing)Hybrid functionalElectronFunction (biology)Local-density approximationElectrostaticsMoleculeCharge densityAtomic physicsDensity of statesComputational physicsElectron densityCovalent bondCovalent organic frameworkPolygon meshVan der Waals surfaceMolecular vibrationOrbital-free density functional theoryElectron transferWork functionFunctional theoryWork (physics)Electron localization functionCovalent Organic Framework ApplicationsSurface Chemistry and CatalysisMetal-Organic Frameworks: Synthesis and Applications