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Journal of Chemical Theory and Computation|June 30, 2022
Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First DerivativesYangqiu Liu, Hexiang Qi, Ming LeiJournal of Chemical Theory and Computation|March 28, 2023
Improved Elastic Image Pair Method for Finding Transition StatesYangqiu Liu, Hexiang Qi, Ming LeiThe Journal of Physical Chemistry. A|July 19, 2025
Layered Molecular Editor for Automatic Construction of Chemical Structure Data Sets and Its ApplicationHexiang Qi, Yangqiu Liu, Xiaofan Shi, et al.Physical Chemistry Chemical Physics : PCCP|July 6, 2023
The rational design of high-performance graphene-based single-atom electrocatalysts for the ORR using machine learningZiqiang Chen, Hexiang Qi, Haohao Wang, et al.RSC Advances|September 26, 2025
A DFT study on the base-catalyzed allylic rearrangement reaction of enol phosphateKangbo Wang, Shuo Zhang, Zhewei Li, et al.Inorganic Chemistry|November 9, 2021
The Role of AQ in the Regioselectivity of Strong Alkyl C-O Bond Activation Catalyzed by Pd(OAc)2: A Density Functional Theory Mechanistic StudyRui Wang, Yangqiu Liu, Qianyue Wang, et al.The Journal of Organic Chemistry|September 27, 2022
Hydride Relay Exchange Mechanism for the Heterocyclic C-H Arylation of Benzofuran and Benzothiophene Catalyzed by Pd ComplexesPeihuan Zhang, Zhewei Li, Yangqiu Liu, et al.Dalton Transactions (Cambridge, England : 2003)|March 25, 2024
Theoretical study on hydroformylation catalyzed by cationic cobalt(II) complexesShuo Zhang, Zhewei Li, Hexiang Qi, et al.Physical Chemistry Chemical Physics : PCCP|October 10, 2023
The theoretical design of manganese catalysts with a Si-N-Si-C-Si-C six-membered ring core-based bowl-shaped quadridentate ligand for the hydrogenation of CO/CN bondsYunfan Yue, Tian Ma, Hexiang Qi, et al.Inorganic Chemistry|June 4, 2020
Asymmetric Induction with a Chiral Amine Catalyzed by a Ru-PNP Pincer Complex: Insight from Theoretical InvestigationYangqiu Liu, Xin Yue, Longfei Li, et al.Pageof 154