Monograph

Modelling of spectroscopic and structural properties using molecular dynamics

  • Francesco Muniz-Miranda,

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 confined water, this bifurcated configuration 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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Francesco Muniz-Miranda

Ghent University, Belgium - ORCID: 0000-0002-7614-2326

Francesco Muniz-Miranda obtained his Master’s Degree in Chemistry in 2009 (Università degli Studi di Firenze) with full marks and honours, and his Ph.D. Degree in Atomic and Molecular Spectroscopy in March 2013 at the European Lab. for Non-Linear Spectroscopy (LENS). Since April, 2013, he is post-doctoral fellow at the Modena University (UniMoRE).
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  • Publication Year: 2014
  • Pages: 236
  • eISBN: 978-88-6655-690-9
  • Content License: CC BY 4.0
  • © 2014 Author(s)

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  • Publication Year: 2014
  • eISBN: 978-88-9273-373-2
  • Content License: CC BY 4.0
  • © 2014 Author(s)

Bibliographic Information

Book Title

Modelling of spectroscopic and structural properties using molecular dynamics

Authors

Francesco Muniz-Miranda

Peer Reviewed

Publication Year

2014

Copyright Information

© 2014 Author(s)

Content License

CC BY 4.0

Metadata License

CC0 1.0

Publisher Name

Firenze University Press

DOI

10.36253/978-88-6655-690-9

eISBN (pdf)

978-88-6655-690-9

eISBN (xml)

978-88-9273-373-2

Series Title

Premio Tesi di Dottorato

Series Issn ISSN

2612-8039

Series E-Issn

2612-8020

406

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