Abstract
Computer Algebra systems could be considered as software systems/packages that support interactive (and batch) processing of symbolic /mathematical nature, i.e. computerized “Buchstabenrechnung” {Cal.Com.Fit 1–2,Loo,Pav, Mac.Red.} That is, algebraic calculations (and numeric) with the speed and accuracy of a computer. In fact a fair part of it could be considered as “modern software technology”.
We give a broad overview of this “new” mathematical software, that so far has not found so many applications in chemistry. This even though the first application in chemistry goes back to 1956! [Boy]*.
We sketch the background and describe applications in physics — the main field for applications of computer algebra.
Some of the applications in chemistry are surveyed, and we try to describe how the field of computer algebra is related to the superfield of symbol/symbolic manipulation/computation — a more structural kind of computation. Some potential applications/application areas in chemistry are indicated.
We give an example of a session in the computer algebra language REDUCE and describe the essentials of such a system, we describe a fundamental difficulty with algebraic computing and finally we sketch some future trends.
In the bibliography {Was} there is a lot of material for those who want to investigate these matters more in detail. This could pay off since with the new situation old mathematical tools, previously considered as unpractical because of the extensive and complicated algebraic manipulations involved, can now develop to very practical methods. There are discoveries to be made!
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References
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© 1988 Springer-Verlag Berlin Heidelberg
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Wasén, R. (1988). Computer Algebra — Software for Symbolic Mathematics — also a Possibility for Chemistry?. In: Gasteiger, J. (eds) Software-Entwicklung in der Chemie 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-73283-6_34
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DOI: https://doi.org/10.1007/978-3-642-73283-6_34
Publisher Name: Springer, Berlin, Heidelberg
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