Resilience of Hund's rule in the chemical space of small organic molecules
Atreyee Majumdar, Raghunathan Ramakrishnan
Abstract
degeneracy; still, there is no evidence of a negative gap. We share the dataset generated for this study as a module, to facilitate seamless molecular discovery through data mining.
Topics & Concepts
Resilience (materials science)Space (punctuation)Organic moleculesMoleculeChemical spaceChemistryPhysicsComputer scienceThermodynamicsOrganic chemistryBiochemistryDrug discoveryOperating systemChemical Thermodynamics and Molecular StructureHistory and advancements in chemistryGraph theory and applications