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Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems

J. Chem. Theory Comput., 2018, 14 (4), pp 2180–2197 Jaehyeok Jin and Gregory A. Voth Interfacial systems are fundamentally important in many processes. However, constructing coarse-grained (CG) models for such systems is a significant challenge due to their inhomogeneous nature. This problem is made worse due to the generally nontransferable Read more…

By root, 8 months8 months ago
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