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主要从事晶态功能材料物理性质(包括光学、磁学等)以及固体表面催化反应机理的理论研究，以第一作者及通讯作者在国内外重要刊物上发表学术论文60余篇，先后主持国家自然科学基金6项以及福建省自然科学基金1项。

国家自然科学基金面上项目(铜基模型催化剂催化二氧化碳加氢合成甲醇反应机理的理论研究, 2018-2021)；

国家自然科学基金面上项目(新型红外波段二阶非线性光学晶体材料的理论设计方法与性能预测, 2014-2017)；

国家自然科学基金面上项目(负载型前过渡金属氧化物团簇模型催化剂构效关系的理论研究, 2011-2013)；

国家自然科学基金重大研究计划培育项目(若干典型三元化合物晶态材料功能调控机理的理论研究, 2010-2012)；

国家自然科学基金面上项目(固体表面反应机理的轨道作用分析方法与应用, 2008-2010)；

国家自然科学基金(青年)项目(固体表面活性态的计算方法及其程序设计, 2004-2006)

福建省自然科学基金(二维材料与硅基平台异质集成结构非线性光学增益机理的理论探索, 2024-2027)；

1.Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride.Honglin Ma, Chen Yang, Bilian Ni*, Yi Li, Shuping Huang, Wei Lin,Yongfan Zhang*,ACS Nano2025, 19, 17, 16569.

2. Theoretical Insight into the Special Synergy of Bimetallic Site in Co/MoC Catalyst to Promote N₂-to-NH₃Conversion. Zhongpu Fang, Yingsi Liang, Yanli Li, Bilian Ni,* Jia Zhu, Yi Li, Shuping Huang, Wei Lin, Yongfan Zhang*,Chem. Eur. J.2024, 30, e2023029.

3. Tuning of Second-Harmonic Generation in Zn-Based Metal-Organic Frameworks by Controlling the Structural Interpenetrations: A First-Principles Investigation. Honglin Ma,Hongwei Jin, Yanli Li, Bilian Ni*, Yi Li, Shuping Huang, Wei Lin,Yongfan Zhang*,J. Phys. Chem. C2023, 127, 2058.

4. Unveiling the role of adsorbed hydrogen in tuning the catalytic activity of CO₂conversion to methanol at Cu/TiC surfaces. Yanli Li, Dengning Chen, Zhongpu Fang, Hegen Zhou, Jia Zhu, Yi Li*, Shuping Huang, Wei Lin,Yongfan Zhang*,J. CO2 Util.2023, 72, 102515.

5. Validation of Density Functional Theory Methods for Predicting the Optical Properties of Cu-Based Multinary Chalcogenide Semiconductors. Qi Wang, Honglin Ma, Bilian Ni*, Yi Li, Shuping Huang, Wei Lin,Yongfan Zhang*,J. Phys. Chem. C2022, 126, 4684.

6. Theoretical Insights into the Thermal Reduction of N₂to NH₃over a Single Metal Atom IncorporatedNitrogen-Doped Graphene. Zhongpu Fang, Qi Wang, Yanli Li, Yi Li*, Shuping Huang, Wei Lin, Wenkai Chen,Yongfan Zhang*,J.Chem.Phys.2021, 154, 054703.

7. Understanding theLinear and Second-Order Nonlinear Optical Properties of UiO-66-Derived Metal-Organic Frameworks: A Comprehensive DFT Study. Bilian Ni*, Weiming Sun, Jie Kang,Yongfan Zhang*,J. Phys. Chem. C2020, 124, 11595.

8. Theoretical Design of Layered AlGaS₃as a New Nonlinear Optical Material with Strong Second Harmonic Generation Response. Jing Lin, Jiajia Huang, Xu Cai, Zhenxing Fang*, Shuping Huang, Yi Li, Kaining Ding,Yongfan Zhang*,Cryst. Growth Des.2019, 19, 1632.

9. Tailoring the Linear and Second-Order Nonlinear Optical Responses of the Titanium-MIL-125 Metal-Organic Framework through Ligand Functionalization: A First Principles Study. Bilian Ni, Xu Cai, Jing Lin, Yi Li*, Shuping Huang, Zhaohui Li,Yongfan Zhang*,J. Phys. Chem. C2019, 123, 653.

10. What Is the Best Size of Subnanometer Copper Clusters for CO₂Conversion to Methanolat Cu/TiO₂Interfaces? A Density Functional Theory Study. Huilin Tao, Yanli Li, Xu Cai, Hegen Zhou, Yi Li,*Wei Lin, Shuping Huang, Kaining Ding, Wenkai Chen,Yongfan Zhang*,J. Phys. Chem. C2019,123, 24118.