Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO<sub>2</sub> reduction
Michael Ingham, Alex Aziz, Devis Di Tommaso, Rachel Crespo‐Otero
Abstract
Quantum chemical simulations have shed light on the complex photochemical processes occurring within metal–organic frameworks. This perspective explores the computational techniques used to describe the excited states of MOFs, considering molecular, periodic, and embedding models.
Topics & Concepts
Excited stateReduction (mathematics)PhotochemistryQuantum chemicalMetalEmbeddingAbsorption (acoustics)Metal-organic frameworkMaterials scienceChemical physicsChemistryMoleculeAtomic physicsPhysicsPhysical chemistryComputer scienceOrganic chemistryMetallurgyArtificial intelligenceComposite materialGeometryMathematicsAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceNanoplatforms for cancer theranostics