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Chemical calculations and chemicals that might calculate
Author(s) -
Barnett Michael P.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21969
Subject(s) - mathematical proof , analogy , computer science , atomic orbital , spin (aerodynamics) , quantum chemical , relation (database) , work (physics) , theoretical physics , theoretical computer science , computational chemistry , biochemical engineering , statistical physics , chemistry , physics , molecule , mathematics , quantum mechanics , data mining , engineering , epistemology , thermodynamics , philosophy , geometry , electron
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. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009