Publication: Vibrational spectroscopy by means of first-principles molecular dynamics simulations
Vibrational spectroscopy by means of first-principles molecular dynamics simulations
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Ditler, E., & Luber, S. (2022). Vibrational spectroscopy by means of first-principles molecular dynamics simulations. Wiley Interdisciplinary Reviews. Computational Molecular Science, 12(5), e1605. https://doi.org/10.1002/wcms.1605
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Vibrational spectroscopy is one of the most important experimental techniques for the characterization of molecules and materials. Spectroscopic signatures retrieved in experiments are not always easy to explain in terms of the structure and dynamics of the studied samples. Computational studies are a crucial tool for helping to understand and predict experimental results. Molecular dynamics simulations have emerged as an attractive method for the simulation of vibrational spectra because they explicitly treat the vibrational motion p
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- Luber, Sandra
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Ditler, E., & Luber, S. (2022). Vibrational spectroscopy by means of first-principles molecular dynamics simulations. Wiley Interdisciplinary Reviews. Computational Molecular Science, 12(5), e1605. https://doi.org/10.1002/wcms.1605
