Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
Joshua J. McKinnon, Dylan Jayatilaka, Mark A. Spackman
Abstract
Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.
Topics & Concepts
Intermolecular forceChemistryComputational chemistryChemical physicsNanotechnologyMaterials scienceMoleculeOrganic chemistryCrystallography and molecular interactionsCrystallization and Solubility StudiesChemical Thermodynamics and Molecular Structure