Computational techniques for characterisation of electrically conductive MOFs: quantum calculations and machine learning approaches
Federica Zanca, Lawson T. Glasby, Sanggyu Chong, Siyu Chen, Jihan Kim, David Fairen‐Jiménez, Bartomeu Monserrat, Peyman Z. Moghadam
Abstract
Computational approaches accelerate design and discovery of conductive metal–organic frameworks (MOFs).
Topics & Concepts
Electrical conductorMaterials scienceMetal-organic frameworkNanotechnologyQuantumKey (lock)Electrically conductiveComputer scienceOptoelectronicsComposite materialPhysicsQuantum mechanicsChemistryOrganic chemistryAdsorptionComputer securityMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceX-ray Diffraction in Crystallography