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  • Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals
    解开反应路径分歧：通过自然反应轨道理解电子运动的见解

    Tatsuhiro Nakanishi,Takuro Tsutsumi,Yuriko Ono et al.

    Journal of computational chemistry. 2025 Apr 15;46(10):e70101. DOI:10.1002/jcc.70101
  • MolRWKV: Conditional Molecular Generation Model Using Local Enhancement and Graph Enhancement
    基于局部增强和图增强的条件分子生成模型 MolRWKV

    Xihan Li,Kuanping Gong,Yongquan Jiang et al.

    Journal of computational chemistry. 2025 Apr 15;46(10):e70100. DOI:10.1002/jcc.70100
  • Docking Survey, ADME, Toxicological Insights, and Mechanistic Exploration of the Diels-Alder Reaction Between Hexachlorocyclopentadiene and Dichloroethylene
    六氯环戊二烯与二氯乙烯的狄尔斯-阿尔德反应的对接分析、ADME研究和毒性机制探讨

    Agnieszka Kącka-Zych,Abdellah Zeroual,Asad Syed et al.

    Journal of computational chemistry. 2025 Apr 15;46(10):e70092. DOI:10.1002/jcc.70092
  • Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations
    改进MM/P(G)BSA方法：整合公式化熵以改善结合自由能计算

    Lina Dong,Pengfei Li,Binju Wang

    Journal of computational chemistry. 2025 Apr 15;46(10):e70093. DOI:10.1002/jcc.70093
  • The Relation Between the Excited Electronic States of Acene Radical Cations and Neutrals-A Computational Analysis
    关于ACENE阴离子和中性分子的电子激发态之间的关系-基于计算的研究

    Anna M Weidlich,Andreas Dreuw

    Journal of computational chemistry. 2025 Apr 15;46(10):e70095. DOI:10.1002/jcc.70095
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