What is it about?
The first geometry optimization using all atoms.
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Why is it important?
That time this was the first all atom quantum chemical calculation on cyclodextrins.
Perspectives
Semiempirical methods are able to handle relatively large molecules, including inclusion complexes.
Dr Laszlo Jicsinszky
University of Turin, DSTF
Read the Original
This page is a summary of: Semiempirical calculations on cyclodextrins, Journal of Inclusion Phenomena and Macrocyclic Chemistry, January 1994, Springer Science + Business Media,
DOI: 10.1007/bf00708734.
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