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Theoretical and Computational Chemistry

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Yongle Li

2 results in Authors: Yongle Li

Theoretical and Computational Chemistry

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan, Yan Mo, Yihan Shao, Lu Wang, Ye Mei

Version 1 posted 02 August 2021

364

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Theoretical and Computational Chemistry

Rate Coefficients and Kinetic Isotope Effects of the XCl + Cl (X=H, D, Mu) Reactions from Ring Polymer Molecular Dynamics

junhua fang, Wenbin Fan, Hui Yang, Jianing Song, Yongle Li

Version 3 posted 20 July 2020

648

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