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
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