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Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations
Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water
Computational materials discovery and development for Li and non-Li advanced battery chemistries
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