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Retrievium – A Semantic Repository for Quantum Mechanical Structures

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Abstract

Performing quantum mechanical calculations at high levels of theory is computationally expensive, but often identical calculations have to be repeated by other researchers because they don't have access to the results of already completed jobs. With Retrievium a repository for results of quantum mechanical calculations is currently under active development. Users will have easy access to optimized geometries, calculated energies, entropies, frequencies, etc. of thousands of structures. A set of novel structural similarity descriptors can be used to search for similar structures, which is useful to find a suitable template for new QM calculations in case the exact structure is not in the database. Semantic Web technologies will be used to index the stored information and to link them to external data sources like PubChem, ChemSpider and others. This will eventually allow to lookup experimental physical and chemical properties spectroscopic data (e.g. from NMRShiftDB) or crystal structures (e.g. from Crystallography Open Database or PDB). Ultimately this will not only give researchers access to pre-calculated results, but it will allow new forms of large scale meta-analysis

OAI identifier: oai:islandscholar.ca:ir_20267
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