Use of Molecular Modelling for the Understanding of Self-Assembly Processes in Supramolecular Polymers. Data in support of Doctoral thesis

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http://eprints.org/relation/isVersionOf https://opendata.ljmu.ac.uk/id/document/316 http://eprints.org/relation/isVolatileVersionOf https://opendata.ljmu.ac.uk/id/document/316 http://eprints.org/relation/issmallThumbnailVersionOf https://opendata.ljmu.ac.uk/id/document/316 archive 5 disk0/00/00/00/90 2021-03-24 13:58:55 2024-02-09 09:41:41 2021-03-24 13:58:55 data_collection show Politi Antiopi Use of Molecular Modelling for the Understanding of Self-Assembly Processes in Supramolecular Polymers. Data in support of Doctoral thesis datapub pharmacy public supramolecular; semiempirical; dftb; aggregate; molecular dynamics There is an increasing need to further improve and obtain new materials for biomedical and technological applications. The tools and intricacies of material discovery and design have been exponentially multiplying, especially in recent years, opening the way for new discoveries for next generation materials. This dataset supports thesis investigations in silico conjugated organic supramolecular assemblies with the use of selected tools at the molecular level. 2021-03-24 published liverpool John Moores University 10.24377/LJMU.d.00000090 Spreadsheet Antiopi Politi 32 English English 2017 2020 https://doi.org/10.24377/LJMU.t.00014664 the 2021-03-24