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Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials.
ACS Appl Energy Mater. 2024 Dec 19;8(1):492-502. doi: 10.1021/acsaem.4c02627. eCollection 2025 Jan 13.
ACS Appl Energy Mater. 2024.
PMID: 39822963
Free PMC article.
Active learning in Gaussian process interpolation of potential energy surfaces.
Uteva E, Graham RS, Wilkinson RD, Wheatley RJ.
Uteva E, et al.
J Chem Phys. 2018 Nov 7;149(17):174114. doi: 10.1063/1.5051772.
J Chem Phys. 2018.
PMID: 30408987
Free article.
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Interpolation of intermolecular potentials using Gaussian processes.
Uteva E, Graham RS, Wilkinson RD, Wheatley RJ.
Uteva E, et al.
J Chem Phys. 2017 Oct 28;147(16):161706. doi: 10.1063/1.4986489.
J Chem Phys. 2017.
PMID: 29096507
Free article.
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