Probing the Range of Applicability of Structure- and Energy-Adjusted QM/MM Link Bonds III: QM/MM MD Simulations of Solid-State Systems at the Example of Layered Carbon Structures.
JOURNAL OF COMPUTATIONAL CHEMISTRY（2024）
Key words
force field parametrization,graphite/graphene,ion storage,lithium intercalation,MD simulation,QM/MM,QM/MM link bonds,solid-state systems,surface adsorption
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