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Sep 2026

A Coarse-Grained Model for Small Organic Molecules with Optimized Lennard-Jones Parameters

Developing accurate coarse-grained (CG) molecular models is crucial for constructing databases of complex chemical molecules and enabling data-driven research. Here we present the OLJCG model for small organic molecules, with Lennard-Jones (LJ) parameters optimized via the Lennard-Jones Static Potential Matching meth...

Ren-Jie Zhu, Tong Zhu, Rui-Bo Wu et al. · 0 citations
Open access Sep 2026

Coarse-Grained Nonadiabatic Dynamics in Disordered Condensed Phases

The mechanisms underlying critical energy-gap fluctuations and nonadiabatic dynamics in disordered condensed phases remain elusive, and their accurate simulation poses a challenge due to the inherent complexity of these systems. In this study, we make the first attempt to leverage highly efficient coarse-grained (CG) m...

Zai-Ling Song, Zeng-Kui Liu, Fei Xia et al. · 0 citations

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