All Outputs (2)

Active learning in Gaussian process interpolation of potential energy surfaces (2018)
Journal Article
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2018). Active learning in Gaussian process interpolation of potential energy surfaces. Journal of Chemical Physics, 149(17), 174114. https://doi.org/10.1063/1.5051772

© 2018 Author(s). Three active learning schemes are used to generate training data for Gaussian process interpolation of intermolecular potential energy surfaces. These schemes aim to achieve the lowest predictive error using the fewest points and th... Read More about Active learning in Gaussian process interpolation of potential energy surfaces.

Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials (2018)
Journal Article
Tailor, P. M., Wheatley, R. J., & Besley, N. A. (2018). Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials. Physical Chemistry Chemical Physics, 20(44), 28001-28010. https://doi.org/10.1039/c8cp05908j

Multi-layered carbon nanomaterials can have an important role in modern nanotechnology. Raman spectroscopy is a widely used analytical technique that is used to characterise the structure of these materials. In this work, an approach based upon an em... Read More about Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials.