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49. Shichao Wu, Zhenzhen Zhang, Yuhsuan Lee, Yawen Li, Xuefeng Tai, Wenqin Si, Shuming Bai*, Yuze Lin* Reversing Surface Charge for Highly-Active Organic Photovoltaic Catalysts. Angew. Chem. Int. Ed. 2024, e202422779
48. Jingheng Deng, Jiayi Liang, Shuming Bai* Learning Intermolecular Electronic Coupling with Molecular-Orbital-Based Descriptors. J. Phys. Chem. Lett. 2024, 15, 51, 12551–12560
47. Shuming Bai*, Shuocang Zhang, Chenghong Huang, Qiang Shi* Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications. Acc. Chem. Res.2024, 57, 21, 3151–3160
46. Wansong Shang, Wei Meng, Lingfang Chen, Zhichun Shangguan, Yanyan Huang, Xi-ShaZhang, Cheng Li, Shuming Bai, Guanxin Zhang, Deqing Zhang* Novel Dissymmetric Formal Quinoidal Molecules End-capped byDicyanomethylene and Triphenylphosphonium. Angew. Chem. Int. Ed. 2024, e202412704
45. Chenghong Huang, Shuming Bai,* Qiang Shi* Simulation of the Pump–Probe Spectra and Excitation Energy Relaxation of the B850 Band of the LH2 Complex in Purple Bacteria. J. Phys. Chem. B, 2024, 128, 31, 7467–7475
44. Shuming Bai, Peng Zhang,* and David N. Beratan* Using Adiabatic Energy Splitting To Compute Dexter Energy Transfer Couplings J. Phys. Chem. A, 2024, 128, 28, 5721–5729; https://doi.org/10.1021/acs.jpca.3c08146
43. Hao Jia, Lingfang Chen, Dongchun Yang, Ye Zou, Hong Wang, Baipeng Yin,* Shuming Bai,* Chuang Zhang,* and Jiannian Yao Magnetic Switching of Second-Harmonic Generation from Single Cerium-Based Coordination Polymer Microcrystals. J. Phys. Chem. Lett. 2024, 15, 6728−6735
42. Dongchun Yang,* Ran Jia, Xin Wang, and Shuming Bai* Highly Ordered C-Rich Carbon Nitride Nanomaterials with Pyrrole and Imidazole Moieties for Photocatalytic Overall Water Splitting through Built-In Electric Field. Appl. Nano Mater., 2024, doi.org/10.1021/acsanm.4c01127ACS
41. Shaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma,* Mario Barbatti,* and Shuming Bai* Unexpected longer T1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay. Phys. Chem. Chem. Phys., 2024, 26, 13965-13972