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  Computational molecular spectroscopy

Barone, V., Alessansdrini, S., Biczysko, M., Cheeseman, J. R., Clary, D. C., McCoy, A. B., et al. (2021). Computational molecular spectroscopy. Nature Reviews Methods primers, 1: 38. doi:10.1038/s43586-021-00034-1.

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43586_2021_34_MOESM1_ESM.pdf (Supplementary material), 2MB
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Barone, Vincenzo1, Author
Alessansdrini, Silvia1, Author
Biczysko, Malgorzata2, Author
Cheeseman, James R.3, Author
Clary, David C.4, Author
McCoy, Anne B.5, Author
DiRisio, Ryan J.5, Author
Neese, Frank6, Author              
Melosso, Mattia7, Author
Puzzarini, Cristina7, Author
Affiliations:
1Scuola Normale Superiore, Pisa, Italy, ou_persistent22              
2International Centre for Quantum and Molecular Structures, Physics Department, Shanghai University, Shanghai, China, ou_persistent22              
3Gaussian Inc., Wallingford, CT, USA, ou_persistent22              
4Physical and Theoretical Chemical Laboratory, University of Oxford, Oxford, UK, ou_persistent22              
5Department of Chemistry, University of Washington, Seattle, WA, USA, ou_persistent22              
6Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
7Department of Chemistry ‘Giacomo Ciamician’, University of Bologna, Bologna, Italy, ou_persistent22              

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 Abstract: Spectroscopic techniques can probe molecular systems non-invasively and investigate their structure, properties and dynamics in different environments and physico-chemical conditions. Different spectroscopic techniques (spanning different ranges of the electromagnetic field) and their combination can lead to a more comprehensive picture of investigated systems. However, the growing sophistication of these experimental techniques makes it increasingly complex to interpret spectroscopic results without the help of computational chemistry. Computational molecular spectroscopy, born as a branch of quantum chemistry to provide predictions of spectroscopic properties and features, emerged as an independent and highly specialized field but has progressively evolved to become a general tool also employed by experimentally oriented researchers. In this Primer, we focus on the computational characterization of medium-sized molecular systems by means of different spectroscopic techniques. We first provide essential information about the characteristics, accuracy and limitations of the available computational approaches, and select examples to illustrate common trends and outcomes of general validity that can be used for modelling spectroscopic phenomena. We emphasize the need for estimating error bars and limitations, coupling accuracy with interpretability, touch upon data deposition and reproducibility issues, and discuss the results in terms of widely recognized chemical concepts.

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Language(s): eng - English
 Dates: 2021-04-122021-05-27
 Publication Status: Published online
 Pages: 27
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1038/s43586-021-00034-1
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Title: Nature Reviews Methods primers
  Abbreviation : Nat. Rev. Methods Primers
Source Genre: Journal
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Publ. Info: London : Nature Research
Pages: - Volume / Issue: 1 Sequence Number: 38 Start / End Page: - Identifier: ISSN: 2662-8449
CoNE: https://pure.mpg.de/cone/journals/resource/2662-8449