Export citation

Show simple item record

dc.contributor.authorFrancesco Muniz-Miranda*
dc.date.accessioned2021-02-11T19:58:27Z
dc.date.available2021-02-11T19:58:27Z
dc.date.issued2014*
dc.date.submitted2020-11-10 16:26:00*
dc.identifier50023*
dc.identifier.issn26128020*
dc.identifier.urihttps://directory.doabooks.org/handle/20.500.12854/53745
dc.description.abstractThe work described here was carried out at the European Lab. for Non-Linear Spectroscopy (LENS) to achieve a better understanding of molecular vibrations employing computer simulations. H-bonds are the main intermolecular interactions affecting vibrational spectra and here it’s shown how they usually induce a (red or blue) shift on the vibrational frequencies of the groups engaged in them, and how this shift nicely correlates with structural properties. H-bonds can be present also in a bifurcated arrangement. In systems such as con ned water, this bifurcated con guration has long lifetimes, allowing it to be studied by both spectroscopic and computational means. The computational protocols implemented and adopted here allow for a direct comparison between structural features and vibrational spectra.*
dc.relation.ispartofseriesPremio Tesi di Dottorato*
dc.subjectQD450-801*
dc.titleModelling of spectroscopic and structural properties using molecular dynamics*
dc.typebook
oapen.identifier.doi10.36253/978-88-6655-690-9*
oapen.relation.isPublishedBy2ec4474d-93b1-4cfa-b313-9c6019b51b1a*
virtual.oapen_relation_isPublishedBy.publisher_nameFirenze University Press
virtual.oapen_relation_isPublishedBy.publisher_websitewww.fupress.com/
oapen.relation.isbn9788866556909*
oapen.pages236*
oapen.volume43*


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record

https://creativecommons.org/licenses/by/4.0/
Except where otherwise noted, this item's license is described as https://creativecommons.org/licenses/by/4.0/