Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.
Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.
McKinnon
Joshua J
JJ
School of Biomedical, Biomolecular & Chemical Sciences, University of Western Australia, Crawley, WA 6009, Australia. joshua.mckinnon@uwa.edu.au
Jayatilaka
Dylan
D
Spackman
Mark A
MA
D000082:Acetaminophen / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D006571:Heterocyclic Compounds / Q000737:chemistry*; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D008958:Models, Molecular; D019815:Oxalic Acid / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties
D006571:Heterocyclic Compounds; D000082:Acetaminophen; D019815:Oxalic Acid; C063887:tetrathiafulvalene