代表性文章：
方向一：核能材料与核能化学
(13) Yuhui Liu*, Jiayin Zhao, Tao Bo, Rongteng Tian, Yingcai Wang, Sheng Deng, Hao Jiang, Yunhai Liu, Grzegorz Lisak, Mengyu Chang, Xiaoyan Li*, Shuang Zhang*, Enhanced uranium extraction via charge dynamics and interfacial polarization in MoS2/GO heterojunction electrodes, Small, 2024, 2401374. (实验合作)
(12) Yuhui Liu*, Rongteng Tian, Shuang Zhang, Tao Bo, Ziming Wang, Jiayin Zhao, Yingcai Wang, Grzegorz Lisak, Yunhai Liu, Mengyu Chang*, Xiaoyan Li*, Capacitive deionization of uranium mediated by dioxygen functionalities in the C = O = C = O segment of polyacrylic acid-functionalized graphene aerogel, Chem. Eng. J., 2024, 481, 148388. (实验合作)
(11) 梁汝婷，薄涛*，聂长明，张蕾，柴之芳，石伟群*，Ni、Fe 杂质在 LBE 中的化学行为的深度势能分子动力学研究，原子能科学技术，2023, 57(12), 2376-2387.
(10) Si-Min Qi, Tao Bo*, Lei Zhang, Zhi-Fang Chai, Wei-Qun Shi*, Machine-Learning-Driven Simulations on Microstructure, Thermodynamic Properties, and Transport Properties of LiCl-KCl-LiF Molten Salt, Artif. Intell. Chem., 2023, 2, 100027.
(9) 尹晚秋，薄涛*，赵玉宝，张蕾，柴之芳，石伟群*，FLiNaK–ThF4的微观结构及热力学性质的深度势能分子动力学研究，中国科学：化学，2023，53，1008-1019.
(8) Ru-Ting Liang†, Tao Bo†, Wan-Qiu Yin, Chang-Ming Nie* , Lei Zhang, Zhi-Fang Chai, Wei-Qun Shi*, Effects of fission product doping on the structure, electronic structure, mechanical and thermodynamic properties of uranium monocarbide: A first-principles study, Nucl. Eng. Technol., 2023, 55, 2556-2566.（共同一作，指导学生）
(7) Xu Zhang†, Lei Zhang†, Tao Bo, Shanen Huang, Zhiwei Huang, Weiqun Shi*. Two tetravalent uranium silicate and germanate crystals with three membered single-ring by molten salt method: K2USi3O9 and Cs2UGe3O9. Chin. Chem. Lett., 2022, 33, 3527-3530. (实验合作)
(6)Tao Bo, Jianhui Lan, Yaolin Zhao*, Chaohui He, Zhifang Chai, Weiqun Shi*, First-Principles Study of Water Reacting with the (110) Surface of Uranium Mononitride, J. Nucl. Mater., 2017, 492: 244-252.
(5)Tao Bo, Jianhui Lan, Yujuan Zhang, Yaolin Zhao, Chaohui He, Zhifang Chai, Weiqun Shi*, Adsorption and Dissociation of H2O on the (001) Surface of Uranium Mononitride: Energetics and Mechanism from First-Principles Investigation, Phys. Chem. Chem. Phys., 2016, 18(19), 13255-13266.
(4)Tao Bo, Jianhui Lan, Congzhi Wang, Yaolin Zhao, Chaohui He, Yujuan Zhang, Zhifang Chai, Weiqun Shi*, First-Principles Study of Water Reaction and H2 Formation on UO2 (111) and (110) Single Crystal Surfaces, J. Phys. Chem. C, 2014, 118(38), 21935-21944.
(3)Tao Bo, Jianhui Lan, Yaolin Zhao*, Yujuan Zhang, Chaohui He, Zhifang Chai, Weiqun Shi, Surface Properties of NpO2 and Water Reacting with Stoichiometric and Reduced NpO2 (111), (110), and (100) Surfaces from Ab Initio Atomistic Thermodynamics, Surf. Sci., 2016, 644, 153-164.
(2)Tao Bo, Jianhui Lan, Yaolin Zhao*, Yujuan Zhang, Chaohui He, Zhifang Chai, Weiqun Shi*, First-Principles Study of Water Adsorption and Dissociation on the UO2 (111), (110) and (100) Surfaces, J. Nucl. Mater., 2014, 454(1-3): 446-454.
(1)Cong-Zhi Wang, Tao Bo, Jian-Hui Lan, Qun-Yan Wu, Zhi-Fang Chai, John K Gibson, Wei-Qun Shi*, Ultrastable actinide endohedral borospherenes, Chem. Commun., 2018, 54, 2248-2251. （合作研究）
方向二：量子超导材料
(1)Tao Bo, Yanan Wang, Yingzong Liang, Xinbao Liu, Jun Ren, Hongming Weng, Miao Liu*, Sheng Meng*, High-Throughput Screening of Element-Doped Carbon Nanotubes Toward an Optimal One-Dimensional Superconductor. J. Phys. Chem. Lett., 2021, 12, 6667-6675.
(2)Tao Bo, Peng-Fei Liu, Luo Yan, and Bao-Tian Wang*, Electron-phonon coupling superconductivity in two-dimensional orthorhombic MB6 (M = Mg, Ca, Ti, Y) and hexagonal MB6 (M = Mg, Ca, Sc, Ti). Phys. Rev. Mater., 2020, 4, 114802.
(3)Ze Yu†, Tao Bo†, Bo Liu, Zhendong Fu, Huan Wang, Sheng Xu, Tianlong Xia*, Shiliang Li*, Sheng Meng*, Miao Liu*. Superocnductive materials with MgB2-like structures from data-driven screening, Phys. Rev. B, 2022, 105, 214517. （共同一作）
(4)Luo Yan†, Tao Bo†, Peng-Fei Liu, Bao-Tian Wang*, and Yongguang Xiao*. Prediction of phonon-mediated superconductivity in two-dimensional Mo2B2, J. Mater. Chem. C, 2019, 7, 2589-2595.（共同一作）
(5)Xin-Hai Tu†, Tao Bo†, Peng-Fei Liu, Wen Yin, Ning Hao*, Bao-Tian Wang*, Superconductivity in Mo-P compounds under pressure and in double-Weyl semimetal Hex-MoP2, Phys. Chem. Chem. Phys., 2022, 24, 7893-7900. （共同一作）
(6)Luo Yan, Tao Bo, Peng-Fei Liu, Liujiang Zhou, Junrong Zhang, Minghua Tang, Yongguang Xiao*, and Bao-Tian Wang*, Superconductivity in predicted two dimensional XB6 (X = Ga, In), J. Mater. Chem. C, 2020, 8, 1704-1714.（合作研究）
(7)Luo Yan, Tao Bo, Bao-Tian Wang, Sergei Tretiak, and Liujiang Zhou*, Single-Layer Dititanium Oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor, J. Phys. Chem. Lett., 2021, 12, 494-500.（合作研究）
(8)Luo Yan, Tao Bo, Wenxue Zhang, Peng-Fei Liu, Yong-Guang Xiao*, Ming-Hua Tang*, and Bao-Tian Wang*. Novel structures of two-dimensional tungsten boride and their superconductivity, Phys. Chem. Chem. Phys., 2019, 21, 15327-15338. （合作研究）
方向三：锂电池电极材料
(1)Tao Bo, Peng-Fei Liu, Juping Xu, Junrong Zhang, Yuanbo Chen, Olle Eriksson, Fangwei Wang, Bao-Tian Wang*, Hexagonal Ti2B2 monolayer: A promising anode material offering high rate capability for Li-ion and Na-ion batteries, Phys. Chem. Chem. Phys., 2018, 20, 22168-22178.
(2)Tao Bo, Peng-Fei Liu, Junrong Zhang, Fangwei Wang, Bao-Tian Wang*. Tetragonal and Trigonal Mo2B2 Monolayers: Two New Low-Dimensional Materials for Li-Ion and Na-Ion Batteries, Phys. Chem. Chem. Phys., 2019, 21, 5178-5188.
(3)Guanghui Yuan†, Tao Bo†, Xiang Qi, Peng-Fei Liu, Zongyu Huang*, and Bao-Tian Wang*. Monolayer Zr2B2: a promising two-dimensional anode material for Li-ion batteries, Appl. Surf. Sci., 2019, 480, 448-453.（共同一作，指导学生）
(4)Yanhui Guo†, Tao Bo†, Yiyuan Wu, Junrong Zhang, Zhansheng Lu, Weidong Li, Xiuping Li, Ping Zhang, and Bao-Tian Wang*, YS2 monolayer as a high-efficient anode material for rechargeable Li-ion and Na-ion batteries, Solid State Ionics, 2020, 345, 115187.（共同一作，指导学生）
(5)Yi-Yuan Wu, Tao Bo, Junrong Zhang, Zhansheng Lu, Zhiguang Wang, Yuhong Li, and Baotian Wang*. Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries. Phys. Chem. Chem. Phys., 2019, 21, 19513-19520.（指导学生）
(6)Yi-Yuan Wu, Tao Bo, Xueliang Zhu, Zhiguang Wang, Junwei Wu, Yuhong Li*, and Bao-Tian Wang*, Two-dimensional tetragonal Ti2BN: a novel potential anode material for Li-ion batteries. Appl. Surf. Sci., 2020, 513, 145821.（指导学生）
(7)Shao-Fei Wang, Bao-Tian Wang, Tao Bo, Jun-Rong Zhang*, and Fang-Wei Wang*, Theoretical Investigation of Ti2B Monolayer as Powerful Anode Material for Li/Na Batteries with High Storage Capacity. Appl. Surf. Sci., 2021, 538, 148048.（指导学生）
方向四：与实验合作
(1)Chunyong He†*, Tao Bo†, Yubin Ke, Bao-Tian Wang, Juzhou Tao, and Pei Kang Shen*, Black potassium titanate nanobelts: Ultrafast and durable aqueous redox electrolyte energy storage. J. Power Sources, 2021, 483, 229140. (共同一作，电极材料)
(2)Yanchong Zhao(赵岩翀)†, Tao Bo(薄涛)†, Luojun Du(杜罗军), Jinpeng Tian(田金朋), Xiaomei Li(李晓梅), Kenji Watanabe, Takashi Taniguchi, Rong Yang(杨蓉), Dongxia Shi(时东霞)*, Sheng Meng(孟胜), Wei Yang(杨威)*, and Guangyu Zhang(张广宇)*, Thermally induced band hybridization in bilayer-bilayer MoS2/WS2 heterostructure. Chin. Phys. B, 2021, 30, 057801. (共同一作，二维量子材料)
(3)Zhiheng Huang†, Yanchong Zhao†, Tao Bo†, Yanbang Chu, Jinpeng Tian, Le Liu, Yalong Yuan, Fanfan Wu, Jiaojiao Zhao, Lede Xian, Kenji Watanabe, Takashi Taniguchi, Rong Yang, Dongxia Shi, Luojun Du*, Zhipei Sun, Sheng Meng*, Wei Yang*, Guangyu Zhang*. Spatially indirect intervalley excitons in bilayer WSe2. Phys. Rev. B, 2022, 105, L041409. (共同一作，二维量子材料)
(4)Chuangye Song†, Tao Bo†, Xin Liu, Pengjie Guo, Sheng Meng*, Kehui Wu*. Local Kondo scattering in 4d-electron RuOx nanoclusters on atomically-resolved ultrathin SrRuO3 films. Phys. Chem. Chem. Phys., 2021, 23, 22526. (共同一作)
(5)Chun-Yong He*, Tao Bo, Bao-Tian Wang, Ju-Zhou Tao*. RGO induced one-dimensional bimetallic carbide nanorods: An efficient and pH-universal hydrogen evolution reaction electrocatalyst. Nano energy, 2019, 62, 85-93.（电催化析氢）
(6)Wang Hay Kan, Biao Deng, Yahong Xu, Alpesh Khushalchand Shukla, Tao Bo, Shuo Zhang, Jin Liu, Piero Pianetta, Bao-Tian Wang, Yijin Liu, Guoying Chen, Understanding the Effect of Local Short-Range Ordering on Lithium Diffusion in Li1.3Nb0.3Mn0.4O2 Single-Crystal Cathode, Chem, 2018, 4, 1-16. （锂电池电极材料）
(7)Wang Hay Kan, Chenxi Wei, Dongchang Chen, Tao Bo, Bao-Tian Wang, Yan Zhang, Yangchao Tian, Jun-Sik Lee, Yijin Liu*, Guoying Chen*. Evolution of local structural ordering and chemical distribution upon delithiation of a rock salt-structured Li1.3Ta0.3Mn0.4O2 cathode. Adv. Funct. Mater., 2019, 29, 1808294. （锂电池电极材料）
(8)Xu Zhang†, Lei Zhang†, Tao Bo, Shanen Huang, Zhiwei Huang, Weiqun Shi*. Two tetravalent uranium silicate and germanate crystals with three membered single-ring by molten salt method: K2USi3O9 and Cs2UGe3O9. Chin. Chem. Lett., 2022, 33, 3527-3530. （晶体生长）
(9)Yanze Wu, Lin Wang, Tao Bo, Zhifang Chai, John K. Gibson, Weiqun Shi*. Boosting Hydrogen Evolution in Neutral Medium by Accelerating Water Dissociation with Ru Clusters Loaded on Mo2CTx MXene. Adv. Funct. Mater., 2023, 2214375.（电催化）