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Book, Modelling of spectroscopic and structural properties using molecular dynamics, Muniz Miranda, Francesco, Firenze University Press
EB
Book
EB
Book
Modelling of spectroscopic and structural properties using molecular dynamics
2014 - Firenze University Press
ID: 3065326
ISBN: 9788866556909
  • Information
    DESCRIPTION

    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#31; ned water, this bifurcated con#31; 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. 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).[Publisher's text]

    232 p. : ill. col.

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