Cargando…
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...
| Autores principales: | , |
|---|---|
| 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 |