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1665314 - Retrieval and display of Gaussian log files from a digital repository.zip (6.31 MB)

Retrieval and display of Gaussian log files from a digital repository

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posted on 2014-09-08, 09:11 authored by Henry S. RzepaHenry S. Rzepa, Nicholas MasonNicholas Mason, M J HarveyM J Harvey

A procedure for querying metadata records of the type  10320/loc associated with a DSpace digital repository to retrieve a specified  Gaussian Log file and to view the computed molecule in JSmol.

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    10320/locComputational ChemistryCheminformatics

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