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 method...
Ren-Jie Zhu, Tong Zhu, Rui-Bo Wu et al.· Journal of Physical Chemistr...· 0 citations
The adsorption and desorption of gas-phase molecules on solid surfaces are elementary steps in heterogeneous catalysis. However, capturing these dynamics under finite-temperature and coverage-dependent conditions remains challenging because static models cannot fully describe the coupled motion of adsorbates and surfac...
Jin He, Ming-Jun Yang, Zhe-Ning Chen et al.· JACS Au· 0 citations
ARCHE is introduced, an autonomous agentic system that integrates a general-purpose reasoning model, a domain-specialized computational chemistry model, and a structured tool registry to transform mechanistic inquiry into a scalable, self-validating process.
Dong Li, Si-Xuan Mi, Zi-Hao Ye et al.· 0 citations
Chemical reaction networks provide a comprehensive framework for understanding complex reaction systems, in which reaction path exploration is a critical component. In this study, molecular structures are represented as bond-electron matrices, and reaction candidates are systematically enumerated through matrix transfo...
Zhaojia Dong, Hanwen Zhang, Bowen Li et al.· Scientific Data· 0 citations
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