Publications
Year 2024
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, 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
Year 2023
40. Siqin Liu, Lei Wu, Daojian Tang, Jing Xue, Kun Dang, Hanbin He, Shuming Bai, Hongwei Ji, Chuncheng Chen, Yuchao Zhang*, and Jincai Zhao. Transition from Sequential to Concerted Proton-Coupled Electron Transfer of Water Oxidation on Semiconductor Photoanodes. J. Am. Chem. Soc. 2023,145, 23849–23858
39. Dongchun Yang*, Ran Jia, Xin Wang, Shuming Bai*. Density Functional Theory Calculations on Three-Dimensional Dirac Semimetal Graphyne as Anode Nanomaterials for Li-Ion Batteries. ACS Appl. Nano Mater. 2023, 6, 18, 16684–16693
38. Hao Jia#, Baipeng Yin#, Jiaying Chen#, Ye Zou, Hong Wang, Yu Zhang, Tongmei Ma, Qiang Shi, Jiannian Yao, Shuming Bai*, Chuang Zhang*. A Paramagnetic Compass Based on Lanthanide Metal-Organic Framework. Angew. Chem. Int. Ed. 2023, 62, e202309073.
37. Lingsong Wang, Jingheng Deng, Mengjia Jiang, Chun Zhen, Fei Li, Shuyu Li, Shuming Bai,* Xiaotao Zhang* and Weigang Zhu*. Arene–perfluoroarene interactions in molecular cocrystals for enhanced photocatalytic activity. J. Mater. Chem. A, 2023, 11, 11235. .W
36. Yuanxin Liang#, Tengfei Li,# Yuhsuan Lee#, Zhenzhen Zhang, Yawen Li, Wenqin Si, Zesheng Liu, Chuang Zhang, Yan Qiao, Shuming Bai*, Yuze Lin*. Organic Photovoltaic Catalyst with σ-π Anchor for High-Performance Solar Hydrogen Evolution. Angew. Chem. Int. Ed. 2023, 62, e202217989.
Year 2022
35. Wei, Q; Lee, Y.; Liang, W.; Chen, X.; Mu. B.; Cui. X.; Wu, W; Bai, S.; Liu, Z., Photocatalytic direct borylation of carboxylic acids. Nat. Commun. 2022,13, 7112.
34. Xing, T.; Li, T.; Yan, Y.; Bai, S.; Shi, Q., Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions. J. Chem. Phys. 2022,156, 244102.
33. Chen, J.; Ma, T.-M.; Bai, S.; Shi, Q., Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description.Chin. J. Chem. Phys. 2022, 25, 219.
Before Joining ICCAS (Year 2011-2021)
32. Zhu, W.*; Sun, Y.; Liu, J.; Bai, S.; Zhang, Z.; Shi, Q.; Hu, W.*; Fu, H.*, Exciton Transport in Molecular Semiconductor Crystals for Spin-Optoelectronics Paradigm. Chem. Eur. J. 2021, 27, 222.
31. Wang, L.; Bai, S.*; Wu, Y.*; Liu, Y.; Yao, J.; Fu, H.* Revealing the Nature of Singlet Fission under the Veil of Internal Conversion. Angew. Chem. Int. Ed. 2020，59, 2003.
30. Bai, S.; Zhang P.; Beratan D.* Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps. J. Phys. Chem. C 2020, 124, 18956.
29. Bai, S.*;Mansour, R.; Stojanović, L.; Toldo, J. M.*; Barbatti, M*. On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption, J. Mol. Model. 2020, 26, 107.
28. Zhu, W.*; Zhang, D.; Bai, S.; Shi, Q.; Hu, W.; Fu H.* Template-Assisted Electrochemical Deposition for Organic and Hybrid Nanowire Electronics. Adv. Optical Mater. 2020, 8, 2000866
27. Ren, J.; Liao, Q.; Huang, H.; Li, Y.; Gao, T.; Ma, X.; Schumacher, S.; Yao, J.; Bai, S.; Fu, H.* Efficient bosonic condensation of exciton polaritons in an H-aggregate organic single-crystal microcavity. Nano Lett. 2020,20, 7550.
26. Man, Z.; Lv, Z.; Xu, Z.*; Liao, Q.; Liu, J.; Liu, Y.; Fu, L.; Liu, M.; Bai, S.; Fu H.*Highly Sensitive and Easily Recoverable Excitonic Piezochromic Fluorescent Materials for Haptic Sensors and Anti-Counterfeiting Applications. Adv. Funct. Mater. 2020, 30, 2000105.
25. Bai, S.; Zhang P.; Antoniou P.; Skourtis S.; Beratan D.* Quantum Interferences Among Dexter Energy Transfer Pathways.Faraday Discuss.2019, 216, 301.
24. Bai, S.*; Barbatti, M.* Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. J. Chem. Theory Comput. 2019, 15, 1503.
23. Bai, S.*; Barbatti, M.* Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies. Phys. Chem. Chem. Phys. 2018, 20, 16428.(Selected in "2018 PCCP HOT Articles ")
22. Mohamadzade A.; Bai, S.; Barbatti, M.; Ullrich, S.* Intersystem Crossing Dynamics in Singly Substituted Thiouracil Studied by Time-Resolved Photoelectron Spectroscopy: Micro-Environmental Effects due to Sulfur Position. Chem. Phys. 2018, 515, 572.
21. Gao X.; Bai S.; Fazzi D.; Niehaus T.; Barbatti M.*; Thiel W.* Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. J. Chem. Theory Comput. 2017, 13, 515.
20. Bai, S.*; Barbatti, M.* Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization.J. Phys. Chem. Lett.2017, 8, 5456.
19. Bai, S.*; Barbatti, M.* Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. J. Chem. Theory Comput. 2017, 13, 5528.
18. Bai, S.*; Barbatti, M.* On the Decay of the Triplet State of Thionucleobases. Phys. Chem. Chem. Phys.2017, 19, 12674. (Selected in "2017 PCCP HOT Articles ")
17. Song, K.; Bai, S.; Shi, Q.* Effect of Pulse Shaping on Observing Coherent Energy Transfer in Single Light-Harvesting Complexes. J. Phys. Chem. B 2016, 120, 11637.
16. Stojanović L.; Bai S.; Nagesh J.; Izmaylov A.; Crespo-Otero R.; Lischka H.; Barbatti M.* New Insights into the State Trapping of UV-Excited Thymine. Molecules 2016, 21, 1603.
15. Xie, W.; Xu, M.; Bai, S.; Shi, Q.* Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phases. J. Phys. Chem. A2016, 120, 3225.
Weigang Zhu,* Dezhong Zhang, Shuming Bai, Qiang Shi, Wenping Hu,
and Hongbing Fu*
14. Bai, S.*; Barbatti, M.* Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing. J. Phys. Chem. A2016, 120, 6342.
13. Bai, S.; Song, K.; Shi, Q.* Effects of Different Quantum Coherence on the Pump-probe Polarization Anisotropy of Photosynthetic Light Harvesting Complexes: A Computational Study. J. Phys. Chem. Lett.2015, 6, 1954.
12. Yu, Z.; Wu, Y.; Liao, Q.; Zhang, H.; Bai, S.; Li, H.; Xu, Z.; Sun, C.; Wang, X. D.; Yao, J.*; Fu, H.* Self-Assembled Microdisk Lasers of Perylenediimides. J. Am. Chem. Soc.2015, 137, 15105.
11. Jing, Y.; Song, K.; Bai, S.; Shi, Q.* Linear and Nonlinear Spectra in Photosynthetic Light Harvesting Complexes: Benchmark Tests of Modified Redfield Method. Chin.J. Chem. Phys. 2015, 28, 431.
10. Song, K.; Bai, S.; Shi, Q.* A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular. J. Chem. Phys. 2015, 143, 064109.
9. Wang, X.; Liao, Q.; Li H.; Bai, S.; Wu, Y.; Lu, X.; Hu H; Shi, Q.; Fu, H.* Near-infrared lasing from small-molecule organic hemi-spheres. J. Am. Chem. Soc.2015, 137, 9289.
8.Bai, S.; Xie, W.; Zhu, L.; Shi, Q.* Calculation of Absorption Spectra Involving Multiple Excited States: Approximate Methods Based on the Mixed Quantum Classical Liouville Equation. J. Chem. Phys. 2014, 140, 84105.
7.Bai, S.; Xie, W.; Shi, Q.* A New Trajectory Branching Approximation to Propagate the Mixed Quantum-Classical Liouville Equation.J. Phys. Chem. A 2014, 118, 9262.
6. Liu, H.; Zhu, L.;Bai, S.; Shi, Q.* Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes J. Chem. Phys. 2014, 140, 134106.
5. Tang, A.; Lu, Z.; Bai, S.; Huang, J.; Chen, Y.; Shi, Q.; Zhan, C.*; Yao, J.* Photocurrent Enhancement in Diketopyrrolopyrrole Solar Cells by Manipulating Dipolar Anchoring Terminals on Alkyl-Chain Spacers. Chem.-an Asian Journal 2014, 9, 883.
4. Xie, W.; Bai, S.; Zhu, L.; Shi, Q*. Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond. J. Phys. Chem. A 2013, 117, 6196.
3. Jing, Y.; Chen, L.; Bai, S.; Shi, Q.* Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach. J. Chem. Phys. 2013, 138, 045101.
2. Cao, X.; Bai, S.; Wu, Y.; Liao, Q.; Shi, Q.; Fu, H.*; Yao, J.* Self-assembly of twisted tetrachloroperylenediimide chromophores into two dimensional brick-stone aggregates: exciton dynamics and photoconductivity. Chem. Comm. 2012, 48, 6402.
1. Wu, X.; Ding, X.; Bai, S.; Xu, B.; He, S.*; Shi, Q.* Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21). J. Phys. Chem. C 2011, 115, 13329.