A combination of multi-scale calculations with machine learning for investigating hydrogen storage in metal organic frameworks
Rafaela Maria Giappa, Emmanuel Tylianakis, Marco Di Gennaro, Konstantinos Gkagkas, George E. Froudakis
Topics & Concepts
Hydrogen storageAb initioDensity functional theoryAb initio quantum chemistry methodsSurface modificationMetal-organic frameworkBinding energyHydrogenMonte Carlo methodComputational chemistryMaterials scienceChemistryChemical physicsPhysical chemistryMoleculeAtomic physicsPhysicsOrganic chemistryMathematicsStatisticsAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceCrystallography and molecular interactions