ArticleJournal of computational chemistry2025
Vibrational Spectroscopy Through Time Averaged Fourier Transform of Autocorrelated Molecular Dynamics Data: Introducing the Free SEMISOFT Web-Platform.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- DragonBall: A Suite for Vibrational Spectroscopy with Classical Trajectories.The journal of physical chemistry. A · 2026Article
- Quantum vibrational spectroscopy with classical trajectories.Chemical science · 2026Review
- "Gold-Standard" Δ-Machine Learned Transferable Potential for Linear Alkanes.The journal of physical chemistry letters · 2025Article
- Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on CJournal of chemical theory and computation · 2025Article
- Dynamics Calculations of the Flexibility and Vibrational Spectrum of the Linear Alkane CThe journal of physical chemistry. A · 2024Article
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Authors and funding
6 authors.
Funding
Abstract
Vibrational spectroscopy calculations based on classical molecular dynamics simulations are widely employed in a variety of popular fields, for instance, computational biochemistry and materials science. These calculations commonly rely on the Fourier transform of the velocity autocorrelation function. One major drawback of the method is that calculated spectra are difficult to interpret due to the large number of closely spaced signals. In this paper, we show how theory can help to overcome this issue by means of a time-average technique, and we introduce free software to perform such calculations for anyone who may take advantage of it. The studies presented here involve the classical vibrational spectra of aniline microsolvated by a water molecule and gas-phase deoxyguanosine. The software is made available in the form of a free web-platform, named SEMISOFT (http://semisoft.unimi.it/), whereby, upon upload of the classical trajectory, the user gets the corresponding time-averaged spectrum. Furthermore, since the evaluation of response functions through autocorrelated data is quite a general approach, the web-platform can be directly employed in many other research fields besides chemistry.
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