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Miss ELENA UTEVA's Outputs (3)

Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials (2024)
Journal Article
Morrison, O., Uteva, E., Walker, G. S., Grant, D. M., & Ling, S. (2025). Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials. ACS Applied Energy Materials, 8(1), 492-502. https://doi.org/10.1021/acsaem.4c02627

Magnesium hydride (MgH2) is a promising material for solid-state hydrogen storage due to its high gravimetric hydrogen capacity as well as the abundance and low cost of magnesium. The material’s limiting factor is the high dehydrogenation temperature... Read More about Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials.

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.

Interpolation of intermolecular potentials using Gaussian processes (2017)
Journal Article
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2017). Interpolation of intermolecular potentials using Gaussian processes. Journal of Chemical Physics, 147(16), Article 161706. https://doi.org/10.1063/1.4986489

A procedure is proposed to produce intermolecular potential energy surfaces from limited data. The procedure involves generation of geometrical configurations using a Latin hypercube design, with a maximin criterion, based on inverse internuclear dis... Read More about Interpolation of intermolecular potentials using Gaussian processes.