Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields Article Swipe
Henning Henschel
,
Alfred T. Andersson
,
Willem Jespers
,
Mohammad Mehdi Ghahremanpour
,
David van der Spoel
·
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.0c00126
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.0c00126
Infrared spectroscopy can provide significant insight into the structures and dynamics of molecules of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theoretical calculations or simulations. We present here the calculation of the infrared spectra of a database of 703 gas phase compounds with four different force fields (CGenFF, GAFF-BCC, GAFF-ESP, and OPLS) using normal-mode analysis. Modern force fields increasingly use virtual sites to describe, e.g., lone-pair electrons or the σ-holes on halogen atoms. This requires some adaptation of code to perform normal-mode analysis of such compounds, the implementation of which into the GROMACS software is briefly described as well. For the quantitative comparison of the obtained spectra with experimental reference data, we discuss the application of two different statistical correlation coefficients, Pearson and Spearman. The advantages and drawbacks of the different methods of comparison are discussed, and we find that both methods of comparison give the same overall picture, showing that present force field methods cannot match the performance of quantum chemical methods for the calculation of infrared spectra.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jctc.0c00126
- https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00126
- OA Status
- hybrid
- Cited By
- 69
- References
- 51
- Related Works
- 10
- OpenAlex ID
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https://openalex.org/W3015903332Canonical identifier for this work in OpenAlex
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https://doi.org/10.1021/acs.jctc.0c00126Digital Object Identifier
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Theoretical Infrared Spectra: Quantitative Similarity Measures and Force FieldsWork title
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2020Year of publication
- Publication date
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2020-04-09Full publication date if available
- Authors
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Henning Henschel, Alfred T. Andersson, Willem Jespers, Mohammad Mehdi Ghahremanpour, David van der SpoelList of authors in order
- Landing page
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https://doi.org/10.1021/acs.jctc.0c00126Publisher landing page
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https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00126Direct link to full text PDF
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00126Direct OA link when available
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Force field (fiction), Infrared, Infrared spectroscopy, Computer science, Spectral line, Field (mathematics), Statistical physics, Computational physics, Physics, Artificial intelligence, Optics, Mathematics, Quantum mechanics, Pure mathematicsTop concepts (fields/topics) attached by OpenAlex
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69Total citation count in OpenAlex
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2025: 22, 2024: 17, 2023: 10, 2022: 9, 2021: 6Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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