Rovira i Virgili, CarmeNin Hill, AlbaOlives Salmerón, Adrià2021-09-142023-09-072021https://hdl.handle.net/2445/180026Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutores: Carme Rovira Virgili, Alba Nin-HillA 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 functional73 p.application/pdfengcc-by-nc-nd (c) Olives, 2021http://creativecommons.org/licenses/by-nc-nd/3.0/es/Teoria del funcional de densitatGlucopiranosaDinàmica molecularTreballs de fi de grauDensity functionalsGlucopyranoseMolecular dynamicsBachelor's thesesinfo:eu-repo/semantics/bachelorThesisinfo:eu-repo/semantics/openAccess