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http://hdl.handle.net/2445/180026
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DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Rovira i Virgili, Carme | - |
dc.contributor.advisor | Nin Hill, Alba | - |
dc.contributor.author | Olives Salmerón, Adrià | - |
dc.date.accessioned | 2021-09-14T13:44:31Z | - |
dc.date.available | 2023-09-07T05:10:23Z | - |
dc.date.issued | 2021 | - |
dc.identifier.uri | http://hdl.handle.net/2445/180026 | - |
dc.description | Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutores: Carme Rovira Virgili, Alba Nin-Hill | ca |
dc.description.abstract | A computational study of the possible β-D-glucopyranose conformations and energies has been performed using Density Functional Theory (DFT). Three different density functionals have been used; PBE, BLYP and HCTH. The calculations have been performed using the metadynamics method combined with Car-Parrinello Molecular Dynamics (CPMD). The results obtained show that the most stable conformation of β-D-glucopyranose corresponds to a chair conformation, 4C1, with B3,O as the second most stable conformation. The most reliable results are obtained using the PBE functional | ca |
dc.format.extent | 73 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | ca |
dc.rights | cc-by-nc-nd (c) Olives, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | * |
dc.source | Treballs Finals de Grau (TFG) - Química | - |
dc.subject.classification | Teoria del funcional de densitat | cat |
dc.subject.classification | Glucopiranosa | cat |
dc.subject.classification | Dinàmica molecular | cat |
dc.subject.classification | Treballs de fi de grau | cat |
dc.subject.other | Density functionals | eng |
dc.subject.other | Glucopyranose | eng |
dc.subject.other | Molecular dynamics | eng |
dc.subject.other | Bachelor's theses | - |
dc.title | Computational Study of the Conformational Free Energy Landscape of β-D-Glucopyranose | eng |
dc.title.alternative | Estudi Computacional del Mapa Conformacional d’Energia Lliure de la β-D-Glucopiranosa | ca |
dc.type | info:eu-repo/semantics/bachelorThesis | ca |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Treballs Finals de Grau (TFG) - Química |
Files in This Item:
File | Description | Size | Format | |
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TFG_QU Olives Salmerón, Adrià.pdf | 59.89 MB | Adobe PDF | View/Open |
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