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Zhen Huang1, Xiongwu Wu2, Ray Luo1
1Chemical and Materials Physics Graduate Program, Departments of Chemistry, Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California Irvine. Irvine, California 92697, United States.
我们将同位素周期和 (IPS) 方法与可极化高斯多极 (pGM) 模型集成,以高效地模拟可极化分子系统. 这种新的pGM-IPS方法准确地捕捉了能量,结构和动态特性.
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