A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations
R Botella, AA Kistanov - The Journal of Physical Chemistry Letters, 2023 - ACS Publications
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 …
predictive tool, as the simulated vibrational modes are discrete due to quantization. This is …