Long-standing themes in computational chemical dynamics

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Abstract

This article gives a brief history of the development of computational techniques for studying energy transfer and chemical reactions in collisions and unimolecular processes involving atoms and small molecules in the gas phase. The period covered is 1956 to the dawn of the age of parallel computing; and the discussion focuses on early implementations of now standard techniques for accurate solutions of the classical and quantal equations of motion. The emphasis is on early examples of reccuring themes.

Original languageEnglish (US)
Pages (from-to)78-90
Number of pages13
JournalComputer Physics Communications
Volume84
Issue number1-3
DOIs
StatePublished - Nov 1994

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