陈文恺博士，副教授，硕士生导师。2017年6月于北京师范大学获得学士学位，同年直博至北京师范大学化学学院方维海院士、崔刚龙教授课题组攻读博士学位，于2022年6月获得理学博士学位并加入银河集团官网任教。获得国家自然科学基金青年基金、河北省高等学校青年拔尖人才、河北省燕赵黄金台聚才计划骨干人才项目（博士后平台）-重点项目等项目资助。

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物理化学专业学术硕士、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》、《数学物理方法》

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)

河北省高等学校青年拔尖人才计划(BJ2026345)

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青年基金(QN2023176)

河北省燕赵黄金台聚才计划骨干人才项目（博士后平台）-重点资助项目(B2025005016)

银河welcome娱乐网站科技类博士基金(L2023B12)

部分代表性论著：

(1) Xiao-Ying Xie, Ya-Qi Xu, Xi Zhao, Wen-Kai Chen*; The Negligible Effect of the Single Vacancy Defect on the Ultrafast Excitation Energy Transfer from Porphyrin to Single-Walled Carbon Nanotubes. Phys. Chem. Chem. Phys., 2026, 28, 10.1039/D6CP00064A.

(2) Zhaoyue Wang, Chang Zhao, Yanjiang Wang, Wen-Kai Chen*, Yanli Zeng*; Halogen Bonds Concerted Catalyzed Bromo-Carbocyclization: Computational Mechanistic Insights. J. Phys. Chem. A, 2025, 129, 10404-10415.

(3) Yanjiang Wang, Wen-Kai Chen*, Yanli Zeng*; The Important Role of the Polarization Effect in Cationic Hypervalent Chalcogen Bonds Catalysis. Chem. Eur. J., 2025, 31, e202502391.

(4) Xi Zhao, Huaiyu Zhang, Yanli Zeng*, Ganglong Cui, Wen-Kai Chen*; Coumarin Ligands Regulate Excited-State Intersystem Crossing Processes of Ir(III)-Based Transition Metal Complexes. J. Phys. Chem. A, 2025, 129, 7376-7389.

(5) Haohao Zhang#, Chang Zhao#, Yanjiang Wang, Wen-Kai Chen*, and Yanli Zeng*; Insights into the Chalcogen Bonding Catalysis on the CO2 Fixation with Styrene Oxide. Commun. Comput. Chem., 2025, 7, 97-103.

(6) 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.

(7) 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.

(8) 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.

(9) 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.

(10) 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.

(11) 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.

(12) 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)

(13) 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.

(14) 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.

(15) 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.

(16) 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.

(17) 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.

(18) 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.

(19) 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.

其他合作论文：

(20) Zhendong Li, Wen-Kai Chen, Xiaoyan Li*; Mechanism and Roles of carbonate in Photo-Induced Dual Gold-Catalyzed Cyclization gem-Diborylation of Aryl Iodides: Theoretical Investigations. Inorg. Chem., 2026, 65, 10.1021/acs.inorgchem.5c05489.

(21) Zixuan Li, Bingzi Cai, Ying Zou, Di Zhang, Yizhao Liang, Yibo Zhou, Yu Ma, Xin Wang, Bo Shi, Wen-Kai Chen, Yuanyuan Liu, and Xiaojia Zhao*; Pyridyl‐Imine‐Functionalized Donor-Acceptor Covalent Organic Frameworks for Optimal Photosynthesis of Hydrogen Peroxide. Adv. Energy Mater., 2025, 15, 2500341.

(22) Qing‐Yu Meng, Xiao‐Fang Hou, Jia‐Qi Zhao, Jun‐Qing Luo, Wen‐Kai Chen, Zhimin Sun*, Jiao‐Mei Cheng, Xu‐Man Chen, He‐Lue Sun*; One‐Step Synthesis of a Pyrene Dimer with Intense Excimer Circularly Polarized Luminescence. Chin. J. Chem., 2025, 43, 2655-2660.

(23) Chang Zhao, Ying Li, Wen-Kai Chen, Yanli Zeng*; Computational Study of Hypervalent Chalcogen Bond Catalysis on the Hydroarylation of Styrene with Phenol: O-Activation vs π-Activation. J. Org. Chem., 2025, 90, 2860-2868.

(24) Yang Zhang, Wen-Qi Zhao, Wen-Kai Chen, Xiao-Ying Xie*, Wei-Hai Fang, Ganglong Cui*; Theoretical Study on Photoinduced Triplet Electron Transfer at the Interface of Pd-Octaethylporphyrin and Tungsten Disulfide. Chin. J. Chem. Phys., 2025, 38, 113-124.

(25) Yuan-Jun Gao*, Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui*; A Green Host-Guest Protocol to Improve Water Solubility of Fluorescent Dyes. J. Phys. Chem. Lett., 2024, 15, 9380-9387.

(26) Yun-Jia Shen, Li-Jun Peng, Li-Na Diao, Nai-Te Yao, Wen-Kai Chen, Yang Yang, Meng Qiu, Wen-Xiu Zhu, Xuan Li, Xing-Yu Wang, Han-Yuan Gong*; W-Shaped π-Extended Double Undecabenzo[7]helicene. Org. Lett., 2024, 26, 7279-7284.

(27) Ling‐Ya Peng, Guang‐Ning Pan, Wen‐Kai Chen, Xiang‐Yang Liu*, Wei‐Hai Fang, Ganglong Cui*; Photocatalytic Reduction of CO2 to HCOOH and CO by a Phosphine‐Bipyridine‐Phosphine Ir(III) Catalyst: Photophysics, Nonadiabatic Effects, Mechanism, and Selectivity. Angew. Chem. Int. Ed., 2024, 63, e202315300.

(28) Xiang-Yang Liu*, Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui*; Nonadiabatic Dynamics Simulations for Photoinduced Processes in Molecules and Semiconductors: Methodologies and Applications. J. Chem. Theory Comput., 2023, 19, 8491-8522.

(29) Xiao-Ying Xie, Ke-Qin Cheng, Wen-Kai Chen, Wenzuo Li, Qingzhong Li, Juan Han*, Wei-Hai Fang, Ganglong Cui*; Near-Infrared Dual-Emission of a Thiolate-Protected Au42 Nanocluster: Excited States, Nonradiative Rates, and Mechanism. J. Phys. Chem. Lett., 2023, 14, 10025-10031.

(30) Xiu-Fang Song, Ling-Ya Peng, Wen-Kai Chen, Yuan-Jun Gao*, Ganglong Cui*; Theoretical Studies on Thermally Activated Delayed Fluorescence of “Carbene-Metal-Amide” Cu and Au Complexes: Geometric Structures, Excitation Characters, and Mechanisms. Phys. Chem. Chem. Phys., 2023, 25, 29603-29613.

(31) Ling-Ya Peng, Zi-Wen Li, Guang-Ning Pan, Wen-Kai Chen, Yuan-Jun Gao*, Ganglong Cui*; Thermally Activated Delayed Fluorescence of a Ir(III) Complex: Absorption and Emission Properties, Nonradiative Rates, and Mechanism. Phys. Chem. Chem. Phys., 2023, 25, 6454-6460.

(32) Yuan-Jun Gao, Gwan Yeong Jung, Wen-Kai Chen, Ganglong Cui, Sang Kyu Kwak*; Theoretical Studies on Thermally Activated Delayed Fluorescence Mechanism of Au(III) Complexes in Films: Insights from Quantum Mechanics/Molecular Mechanics Simulations. J. Phys. Chem. C, 2023, 127, 672-681.

(33) Xiu‐Fang Song, Ling‐Ya Peng, Wen‐Kai Chen, Yuan‐Jun Gao*, Wei‐Hai Fang, Ganglong Cui*; Thermally Activated Delayed Fluorescence of a Dinuclear Platinum(II) Compound: Mechanism and Roles of an Upper Triplet State. Chem. Eur. J., 2022, 28, e202201782.

(34) Yan-Fei Kang, Wen-Kai Chen, Kun-Xu Teng, Ling-Yun Wang, Xiao-Cheng Xu, Li-Ya Niu*, Ganglong Cui*, Qing-Zheng Yang*; Aggregation Turns BODIPY Fluorophores into Photosensitizers: Reversibly Switching Intersystem Crossing On and Off for Smart Photodynamic Therapy. CCS Chemistry, 2022, 4, 3516-3528.

(35) Bin-Bin Xie*, Pei-Ke Jia, Ke-Xin Wang, Wen-Kai Chen, Xiang-Yang Liu, Ganglong Cui*; Generalized Ab Initio Nonadiabatic Dynamics Simulation Methods from Molecular to Extended Systems. J. Phys. Chem. A, 2022, 126, 1789-1804.

(36) Xiu-Fang Song, Zi-Wen Li, Wen-Kai Chen, Yuan-Jun Gao*, Ganglong Cui*; Thermally Activated Delayed Fluorescence Mechanism of a Bicyclic “Carbene-Metal-Amide” Copper Compound: DFT/MRCI Studies and Roles of Excited-State Structure Relaxation. Inorg. Chem., 2022, 61, 7673-7681.

(37) Ling-Ya Peng, Wen-kai Chen, Zi-Wen Li, Yuan-Jun Gao*, Ganglong Cui*; QM/MM Studies on Thermally Activated Delayed Fluorescence of a Dicopper Complex in the Solid State. J. Phys. Chem. C, 2021, 125, 27372-27380.

(38) Zi-Wen Li, Ling-Ya Peng, Xiu-Fang Song, Wen-Kai Chen, Yuan-Jun Gao*, Wei-Hai Fang, Ganglong Cui*; Room-Temperature Phosphorescence and Thermally Activated Delayed Fluorescence in the Pd Complex: Mechanism and Dual Upconversion Channels. J. Phys. Chem. Lett., 2021, 12, 5944-5950.

(39) Jia-Jia Yang, Wen-Kai Chen, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui*; Spin-Orbit Coupling Is the Key to Promote Asynchronous Photoinduced Charge Transfer of Two-Dimensional Perovskites. JACS Au, 2021, 1, 1178-1186.

(40) Yuan-Jun Gao, Ting-Ting Zhang*, Wen-Kai Chen; Predicting Excited-State and Luminescence Properties of a Cyclometalated Iridium(III) Complex: Quantum Mechanics/Molecular Mechanics Study. J. Phys. Chem. C, 2021, 125, 5670-5677.

(41) Xiang-Yang Liu, Jia-Jia Yang, Wen-Kai Chen, Alexey V Akimov, Wei-Hai Fang, Ganglong Cui*; Spin-Orbit Coupling Accelerates the Photoinduced Interfacial Electron Transfer in a Fullerene-Based Perovskite Heterojunction. J. Phys. Chem. Lett., 2021, 12, 1131-1137.

(42) Xiang-Yang Liu, Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui*; Nonadiabatic Dynamics Simulations Reveal Distinct Effects of the Thickness of PTB7 on Interfacial Electron and Hole Transfer Dynamics in PTB7@MoS2 Heterostructures. J. Phys. Chem. Lett., 2019, 10, 2949-2956.

(43) Yuan-Jun Gao, Zi-Rui Wang, Wen-Kai Chen, Wei-Hai Fang, Ganglong Cui*; ONIOM Studies on Thermally Activated Delayed Fluorescence of Copper(I) Dimers in Crystal. Chem. Phys., 2018, 515, 692-703.

(44) Yuan-Jun Gao, Wen-Kai Chen, Ting-Ting Zhang*, Wei-Hai Fang, Ganglong Cui*; Theoretical Studies on Excited-State Properties of Au(III) Emitters with Thermally Activated Delayed Fluorescence. J. Phys. Chem. C, 2018, 122, 27608-27619.

(45) Huan Wang, Yufeng Ding, Wenkai Chen, Yahui Liu, Diandong Tang, Ganglong Cui, Wenhua Li*, Jinwei Shi*, Zhishan Bo*; Broadband Absorption Enhancement in Polymer Solar Cells Using Highly Efficient Plasmonic Heterostructured Nanocrystals. ACS Appl. Mater. Interfaces, 2018, 10, 30919-30924.

(46) Yuan-Jun Gao, Wen-Kai Chen, Zi-Rui Wang, Wei-Hai Fang, Ganglong Cui*; QM and ONIOM Studies on Thermally Activated Delayed Fluorescence of Copper (I) Complexes in Gas Phase, Solution, and Crystal. Phys. Chem. Chem. Phys., 2018, 20, 24955-24967.

(47) Wei-Wei Guo, Xiang-Yang Liu, Wen-Kai Chen, Ganglong Cui*; Excited-State Proton Transfer in 4-2’-Hydroxyphneylpyridine: Full-Dimensional Surface-Hopping Dynamics Simulations. RSC Adv., 2016, 6, 85574-85581.