陈文恺博士，副教授，硕士生导师

电子邮件：wenkaichen@hebtu.edu.cn

科研室：理科群7号楼B-404

欢迎对理论计算化学、机器学习、程序编写、光化学、结构化学、物理化学等方面感兴趣的同学报考本组化学专业（计算量子化学方向）学术硕士、材料与化工专业硕士的研究生！

学习经历：

2013.09-2017.06 北京师范大学理学学士

2017.09-2022.06 北京师范大学理学博士

工作经历：

2022.07-至今 银河welcome娱乐网站 历任讲师、副教授

主讲课程：

《结构化学》、《计算化学实验》

研究领域：

理论及计算光化学。具体的研究方向为：（1）基于低标度电子结构方法和机器学习技术的非绝热动力学模拟方案；（2）分子体系和周期性体系光物理过程的理论研究；（3）基于大数据和机器学习探索催化剂与催化活性间的构效关系；（4）人工智能模型在计算化学中的交叉应用研究。

科研项目：

国家自然科学基金青年科学基金(22303025)

河北省自然科学基金青年科学基金(B2023205003)

河北省高等学校科学技术研究项目-青年基金项目(QN2023176)

银河welcome娱乐网站科技类博士基金(L2023B12)

部分代表性论著：

(1) Yanjiang Wang, Wen-Kai Chen*, Yanli Zeng*; Catalytic Performances of Carbon-Based Tetrel Bond Catalysis by Density Functional Theory and Machine Learning. Chem. Eur. J., 2025, 31, e202500625.

(2) Wen-Kai Chen; Jing-Yao Kang; Yan-Jiang Wang; Yuan-Jun Gao*; Yanli Zeng*; Theoretical Studies on Benzonitrile-Carbazole-Based Pure Organic Molecules with Room-Temperature Phosphorescence. Next Mat., 2025, 7, 100351.

(3) Wen-Kai Chen; Xi Zhao; Xiang-Yang Liu; Xiao-Ying Xie; Yanli Zeng*; Ganglong Cui*; Photoinduced Nonadiabatic Dynamics of a Single-Walled Carbon Nanotube-Porphyrin Complex. J. Phys. Chem. A, 2024, 128, 8803-8815.

(4) Yanjiang Wang, Chang Zhao, Wen-Kai Chen*, Yanli Zeng*; Chalcogen Bond Catalysis with Telluronium Cations for Bromination Reaction: Importance of Electrostatic and Polarization Effects, Chem. Eur. J., 2023, 29, e202302749.

(5) Wen-Kai Chen, Sheng-Rui Wang, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui*; Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations, Molecules, 2023, 28, 4222.

(6) Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui*; Extending Multi-Layer Energy-Based Fragment Method for Excited-State Calculations of Large Covalently Bonded Fragment Systems, J. Chem. Phys., 2023, 158, 044110.

(7) Wen-Kai Chen, Xiang-Yang Liu, Ganglong Cui*; Generalized Trajectory-Based Surface-Hopping (GTSH) Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications. In Time-Dependent Density Functional Theory; Jenny Stanford Publishing: New York, 2022; pp 199–250. (书籍章节)

(8) Wen-Kai Chen; Ganglong Cui; Xiang-Yang Liu*. Solvent Effects on Excited-State Relaxation Dynamics of Paddle-Wheel BODIPY-Hexaoxatriphenylene Conjugates: Insights from Non-Adiabatic Dynamics Simulations. Chin. J. Chem. Phys. 2022, 35, 117-128.

(9) Wen-Kai Chen; Xin-Wei Sun; Qiu Fang; Xiang-Yang Liu; Ganglong Cui*; GW/BSE Nonadiabatic Dynamics Simulations on Excited-State Relaxation Processes of Zinc Phthalocyanine-Fullerene Dyads: Roles of Bridging Chemical Bonds. Chin. J. Chem. Phys. 2021, 34, 704-716.

(10) Kun-Xu Teng#; Wen-Kai Chen#; Li-Ya Niu; Wei-Hai Fang; Ganglong Cui*; Qing-Zheng Yang*; BODIPY‐Based Photodynamic Agents for Exclusively Generating Superoxide Radical over Singlet Oxygen. Angew. Chem. Int. Ed. 2021, 60, 19912-19920.

(11) Wen-Kai Chen, Yaolong Zhang, Bin Jiang, Wei-Hai Fang, Ganglong Cui*; Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multilayer Energy-Based Fragment Method, J. Phys. Chem. A, 2020, 124, 5684-5695.

(12) Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui*; Integrating Machine Learning with the Multilayer Energy-Based Fragment Method for Excited States of Large Systems, J. Phys. Chem. Lett., 2019, 10, 7836-7841.

(13) Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui*; A Multi-Layer Energy-Based Fragment Method for Excited States and Nonadiabatic Dynamics, Phys. Chem. Chem. Phys., 2019, 21, 22695-22699.

(14) Wen-Kai Chen, Xiang-Yang Liu, Wei-Hai Fang, Pavlo O. Dral, Ganglong Cui*; Deep Learning for Nonadiabatic Excited-State Dynamics, J. Phys. Chem. Lett., 2018, 9, 6702-6708.