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oapen-20.500.12657-55157
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oapen-20.500.12657-551572022-06-01T03:14:10Z Modelling of spectroscopic and structural properties using molecular dynamics MUNIZ-MIRANDA, Francesco bic Book Industry Communication::P Mathematics & science::PN Chemistry::PNR Physical chemistry 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. 2022-05-31T10:22:30Z 2022-05-31T10:22:30Z 2014 book ONIX_20220531_9788866556909_441 2612-8020 9788866556909 9788892733732 https://library.oapen.org/handle/20.500.12657/55157 eng Premio Tesi di Dottorato application/pdf Attribution 4.0 International 9788866556909.pdf https://books.fupress.com/isbn/9788866556909 Firenze University Press 10.36253/978-88-6655-690-9 10.36253/978-88-6655-690-9 bf65d21a-78e5-4ba2-983a-dbfa90962870 9788866556909 9788892733732 43 236 Florence open access
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| institution |
OAPEN
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DSpace
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| language |
English
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| 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 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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| title |
9788866556909.pdf
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| spellingShingle |
9788866556909.pdf
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| title_short |
9788866556909.pdf
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| title_full |
9788866556909.pdf
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| title_fullStr |
9788866556909.pdf
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| title_full_unstemmed |
9788866556909.pdf
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| title_sort |
9788866556909.pdf
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| publisher |
Firenze University Press
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| publishDate |
2022
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| url |
https://books.fupress.com/isbn/9788866556909
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| _version_ |
1771297548194021376
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