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Showing 1 to 2 of 2 for “"Møller-Plesset perturbation theory (MP2)"”.
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Synthesis and properties of some electrolyte additives for lithium-ion batteries
… computational study using density functional theory (DFT) with the Becke’s three-parameter hybrid method utilizing the Lee-Young-Parr correlation functional (B3LYP). After initial energy optimization using Møller-Plesset Perturbation theory (MP2), the conformational preferences and energetics …
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Developing force field parameters for water interacting with graphene and graphene-like materials
Confined water can have properties dramatically different from bulk water, and these properties can be used to develop unique functionality at the nanoscale. For example, fast water transport, rotation-translation coupling, and fast rotationalmotion have been observed in graphitic carbon-based nano …