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Physical Chemistry Chemical Physics : PCCP|December 22, 2021
Surface modeling of photocatalytic materials for water splittingChunyang Zhang, Guijun Chen, Yitao Si, et al.Journal of Molecular Graphics & Modelling|October 5, 2022
Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol: A molecular scale study based on density functional theoryTao Yu, Yitao Si, Jiancheng Zhou, et al.Journal of the American Chemical Society|September 6, 2024
Synergy of Charged Domain Walls in 2D In-Plane Polarized Ferroelectric GeS for Photocatalytic Water SplittingMiao Cheng, Yitao Si, Naixu Li, et al.Journal of Molecular Modeling|December 31, 2022
Catalytic isomerization of glucose to fructose over organic ligands: a DFT studyTao Yu, Dexin Feng, Jiancheng Zhou, et al.The Journal of Chemical Physics|January 17, 2020
Improved description of hematite surfaces by the SCAN functionalYitao Si, Mingtao Li, Zhaohui Zhou, et al.Nanoscale|March 23, 2026
Electrostatic potential-tuned <i>d</i>-band center for enhanced oxygen evolution of NiFe-based catalystsChunyang Zhang, Mingyue Du, Saiya Liu, et al.Nano Letters|July 27, 2022
Improved Carrier Lifetime in BiVO<sub>4</sub> by Spin ProtectionChunyang Zhang, Yongliang Shi, Yitao Si, et al.ACS Omega|June 28, 2021
Structural, Electronic, and Nonlinear Optical Properties of C<sub>66</sub>H<sub>4</sub> and C<sub>70</sub>Cl<sub>6</sub> Encapsulating Li and F AtomsYing Zhang, Zhao Zheng, Yitao Si, et al.Chemsuschem|January 23, 2025
Concentrated Solar-Driven Catalytic CO<sub>2</sub> Reduction: From Fundamental Research to Practical ApplicationsYuqi Ren, Shengnan Lan, Yuan-Hao Zhu, et al.Dalton Transactions (Cambridge, England : 2003)|October 31, 2022
Computational mining of endohedral C<sub>70</sub> electrides: tri-metal alkali and alkaline-earth encapsulationBaisheng Sa, Zhanlin Yang, Ying Zhang, et al.Pageof 2