Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical processes. Here the authors introduce a new computational approach to represent vibrational modes in terms of nuclear densities that captures anharmonic effects in protonated glycine.

Bibliographic Details
Main Authors: Chiara Aieta, Marco Micciarelli, Gianluca Bertaina, Michele Ceotto
Format: Article
Language:English
Published: Nature Publishing Group 2020-08-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-020-18211-3
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spelling doaj-174a9023a2224d099ee71c7e7b562b5d2021-08-29T11:38:38ZengNature Publishing GroupNature Communications2041-17232020-08-011111910.1038/s41467-020-18211-3Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycineChiara Aieta0Marco Micciarelli1Gianluca Bertaina2Michele Ceotto3Dipartimento di Chimica, Università degli Studi di MilanoDipartimento di Chimica, Università degli Studi di MilanoDipartimento di Chimica, Università degli Studi di MilanoDipartimento di Chimica, Università degli Studi di MilanoAccurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical processes. Here the authors introduce a new computational approach to represent vibrational modes in terms of nuclear densities that captures anharmonic effects in protonated glycine.https://doi.org/10.1038/s41467-020-18211-3
collection DOAJ
language English
format Article
sources DOAJ
author Chiara Aieta
Marco Micciarelli
Gianluca Bertaina
Michele Ceotto
spellingShingle Chiara Aieta
Marco Micciarelli
Gianluca Bertaina
Michele Ceotto
Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
Nature Communications
author_facet Chiara Aieta
Marco Micciarelli
Gianluca Bertaina
Michele Ceotto
author_sort Chiara Aieta
title Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_short Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_full Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_fullStr Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_full_unstemmed Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_sort anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
publisher Nature Publishing Group
series Nature Communications
issn 2041-1723
publishDate 2020-08-01
description Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical processes. Here the authors introduce a new computational approach to represent vibrational modes in terms of nuclear densities that captures anharmonic effects in protonated glycine.
url https://doi.org/10.1038/s41467-020-18211-3
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AT gianlucabertaina anharmonicquantumnucleardensitiesfromfulldimensionalvibrationaleigenfunctionswithapplicationtoprotonatedglycine
AT micheleceotto anharmonicquantumnucleardensitiesfromfulldimensionalvibrationaleigenfunctionswithapplicationtoprotonatedglycine
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