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104. Mingjia Zhang; Junjing Gu; Yi Zhao, AuI Complexes with Planar Tetracoordinate Carbon and Their Catalytic Activity for the Rearrangement of Allylic Acetates: A Computational Study. ACS Omega 2025.

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115. Peikun Zheng; Fuming Ying; Wei Wu; Chen Zhou, Symmetric Group Semiempirical Valence Bond Method for Large Conjugated Molecules. Journal of Chemical Theory and Computation 2025, 21(16), 7855-7864.

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117. Xuhui Lin; Yirong Mo, Chemical Bonding from the Perspective of In Situ Orbital Correlation. The Journal of Physical Chemistry Letters 2025. 10811-10815.

118. Zhenling Wang; Kevin Ikeda; Hengyuan Shen; Matthias Loipersberger; Alexander Zech; Abdulrahman Aldossary; Teresa Head‐Gordon; Martin Head‐Gordon, Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller–Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms. Journal of Chemical Theory and Computation 2025.

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