C. David Sherrill coauthored electronic-structure calculations of the benzene dimer. The work compares T-shaped and parallel-displaced arrangements and estimates their interaction energies near the computational basis-set limit.
Two aromatic molecules need not favour a perfectly face-centred stack. Comparing several geometries with electron-correlation methods helps distinguish the effects of electrostatics and dispersion in a noncovalent contact.[ref]
Portrait of C. David Sherrill
. External portrait hosted by Georgia Institute of Technology, School of Chemistry and Biochemistry. Source. New to topics? Read the docs here!