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A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations

[Image: see text] To date, vibrational simulation results constitute more of an experimental support than a predictive tool, as the simulated vibrational modes are discrete due to quantization. This is different from what is obtained experimentally. Here, we propose a way to combine outputs such as...

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Detalles Bibliográficos
Autores principales: Botella, Romain, Kistanov, Andrey A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10123815/
https://www.ncbi.nlm.nih.gov/pubmed/37037010
http://dx.doi.org/10.1021/acs.jpclett.3c00665