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The Journal of Chemical Physics|August 20, 2022
Heusler alloy catalysts for electrochemical CO<sub>2</sub> reductionRuikuan Xie, Zhufeng Hou, Guo-Liang ChaiThe Journal of Chemical Physics|May 18, 2026
Molecular design of electrolyte additives for aqueous zinc-ion batteries via reinforcement learning and quantum chemistry calculationsBin Wang, Guo-Liang Chai, Zhufeng HouThe Journal of Chemical Physics|July 2, 2018
Structure prediction of boron-doped graphene by machine learningThaer M Dieb, Zhufeng Hou, Koji TsudaScientific Reports|May 19, 2017
New Insight into the Ground State of FePc: A Diffusion Monte Carlo StudyTom Ichibha, Zhufeng Hou, Kenta Hongo, et al.The Journal of Physical Chemistry Letters|October 25, 2021
Identifying and Passivating Killer Defects in Pb-Free Double Cs<sub>2</sub>AgBiBr<sub>6</sub> PerovskiteYalan She, Zhufeng Hou, Oleg V Prezhdo, et al.Angewandte Chemie (International Ed. in English)|July 26, 2022
Sp-Hybridized Nitrogen as New Anchoring Sites of Iron Single Atoms to Boost the Oxygen Reduction ReactionMeiping Li, Qing Lv, Wenyan Si, et al.Langmuir : the ACS Journal of Surfaces and Colloids|June 17, 2026
Theoretical Prediction and Anisotropic Optoelectronic Properties of the Two-Dimensional Carbon Material Sq-BiphenyleneMeijuan Cheng, Shengwen Zhong, Yuxiang Huang, et al.ACS Applied Materials & Interfaces|March 19, 2019
Machine-Learning-Assisted Development and Theoretical Consideration for the Al<sub>2</sub>Fe<sub>3</sub>Si<sub>3</sub> Thermoelectric MaterialZhufeng Hou, Yoshiki Takagiwa, Yoshikazu Shinohara, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|February 9, 2021
First-principles study of electronic structures and elasticity of Al<sub>2</sub>Fe<sub>3</sub>Si<sub>3</sub>Zhufeng Hou, Yoshiki Takagiwa, Yoshikazu Shinohara, et al.Physical Chemistry Chemical Physics : PCCP|September 8, 2021
Formation of oxygen vacancies in Li<sub>2</sub>FeSiO<sub>4</sub>: first-principles calculationsLihong Zhang, Shunqing Wu, Jianwei Shuai, et al.Pageof 5