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Transferability of Sigma Enlarging Bridge Function for Lennard-Jones Diatomic Solute Using Monatomic Solvent Correlation Obtained from Molecular Dynamics Simulation
Chemistry Letters ( IF 1.4 ) Pub Date : 2020-11-05 , DOI: 10.1246/cl.200521
Tatsuhiko Miyata 1 , Naoya Yabuki 1 , Jackie Leung 1
Affiliation  

The transferability of the sigma enlarging bridge (SEB) function from Lennard-Jones (LJ) monatomic solute to LJ diatomic one is studied under the utilization of the solvent-solvent correlation func...

中文翻译:

使用从分子动力学模拟获得的单原子溶剂相关性的 Sigma 扩大桥函数对 Lennard-Jones 双原子溶质的可转移性

在溶剂-溶剂相关函数的利用下,研究了从 Lennard-Jones (LJ) 单原子溶质到 LJ 双原子溶质的 sigma 放大桥 (SEB) 函数的可转移性。
更新日期:2020-11-05
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