Chemical calculations and chemicals that might calculate

Abstract

I summarize some applications of symbolic calculation to the evaluation of molecular integrals over Slater orbitals, and discuss some spin-offs of this work that have wider potential. These include the exploration of the mechanized use of analogy. I explain the methods that I use to do this, in relation to mathematical proofs and to modeling step by step processes such as organic syntheses and NMR pulse sequences. Another spin-off relates to biological information processing. Some challenges and opportunities in the information infrastructure of interdisciplinary research are discussed.