Identifying intermolecular atom⋯atom interactions that are not just bonding but also competitive
Robin Taylor
Abstract
This highlight criticises the QTAIM method and discusses algorithms for identifying intermolecular interactions that are both bonding and competitive.
Topics & Concepts
Atom (system on chip)Intermolecular forceChemical physicsChemistryMaterials scienceCrystallographyMoleculeComputer scienceOrganic chemistryEmbedded systemCrystallography and molecular interactionsMachine Learning in Materials ScienceComputational Drug Discovery Methods