分子间力
分解
空格(标点符号)
网格
计算机科学
计算化学
统计物理学
化学
数学
物理
量子力学
分子
几何学
操作系统
有机化学
作者
Yueyang Zhang,Xuewei Xiong,Wei Wu,Peifeng Su
摘要
In the work, a real-space energy decomposition analysis method, called DM-EDA(RS), is introduced based on our recently developed DM-EDA method [Zhang et al., J. Chem. Phys. 160, 174101 (2024)]. The EDA terms in DM-EDA(RS), including electrostatic, exchange, repulsion, polarization, and correlation, are expressed as the summations of grid-based energy density in real-space. This method is able to interpret intermolecular interactions in a unified qualitative and quantitative way. DM-EDA(RS) results provide not only comprehensive explanations for intermolecular interactions but also insights for sub-region interactions involving different functional groups.
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