ArticleMolecules (Basel, Switzerland)2022
A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Revisiting the "Cluster-In-Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.Journal of computational chemistry · 2025Article
- Unveiling the Excited State Dynamics of Indole in Solution.Journal of chemical theory and computation · 2023Article
- Theoretical-Computational Modeling of CD Spectra of Aqueous Monosaccharides by Means of Molecular Dynamics Simulations and Perturbed Matrix Method.Molecules (Basel, Switzerland) · 2023Article
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4 authors.
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Abstract
In this paper, we introduce specific approximations to simplify the vibronic treatment in modeling absorption and emission spectra, allowing us to include a huge number of vibronic transitions in the calculations. Implementation of such a simplified vibronic treatment within our general approach for modelling vibronic spectra, based on molecular dynamics simulations and the perturbed matrix method, provided a quantitative reproduction of the absorption and emission spectra of aqueous indole with higher accuracy than the one obtained when using the existing vibronic treatment. Such results, showing the reliability of the approximations employed, indicate that the proposed method can be a very efficient and accurate tool for computational spectroscopy.
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