Design and implementation of a next-generation software system for on-the-fly quantum and force field calculations in automated reaction mechanism generation

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TitleDesign and implementation of a next-generation software system for on-the-fly quantum and force field calculations in automated reaction mechanism generation
Publication TypeJournal Article
Year of Publication2013
AuthorsMagoon GR, Green WH
JournalComputers & Chemical Engineering
Volume52
Pagination35-45