Year 2024

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, DOI: 10.1039/D4CP00875H

 

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, 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 Ce_nO_2n+1^- (n=1-21). J. Phys. Chem. C 2011, 115, 13329.