Modelling of spectroscopic and structural properties using molecular dynamics

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Muniz-Miranda, F.; 2014; Modelling of spectroscopic and structural properties using molecular dynamics. Firenze, Firenze University Press.


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Modelling of spectroscopic and structural properties using molecular dynamics

Francesco Muniz-Miranda
Ghent University, Belgium - ORCID: 0000-0002-7614-2326

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DOI: 10.36253/978-88-6655-690-9 Series: Premio Tesi di Dottorato ISSN 2612-8039 (print) - ISSN 2612-8020 (online)

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© 2014 Author(s)
Published by Firenze University Press

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The 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.

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Publication year: 2014

Pages: 236

ISSN online: 2612-8020

e-ISBN: 978-88-6655-690-9

DOI: 10.36253/978-88-6655-690-9

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© 2014 Author(s)
Content licence CC BY 4.0
Metadata licence CC0 1.0

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Publication year: 2014

ISSN online: 2612-8020

e-ISBN: 978-88-9273-373-2

DOI: 10.36253/978-88-6655-690-9

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© 2014 Author(s)
Content licence CC BY 4.0
Metadata licence CC0 1.0