Supercomputer chemistry structure, dynamics, and biochemical applications

Jan AlmlÖf, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Recent applications of supercomputers in chemistry have shown that this tool allows computational methodologies to make unique contributions to advancing the state of our knowledge in ways that experimentation alone cannot do. We discuss some current and promising supercomputer contributions to chemistry with examples taken from structural studies of large carbon and metal clusters, dynamics calculations on small-molecule energy transfer processes and chemical reactions, and simulations involving atmospheric chemistry and biological molecules.

Original languageEnglish (US)
Pages (from-to)252-263
Number of pages12
JournalInterdisciplinary Science Reviews
Volume15
Issue number3
DOIs
StatePublished - Sep 1990

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