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. A 2016, 120, 3225.

14. Bai, S.*; Barbatti, M.* Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing. J. Phys. Chem. A 2016, 120, 6342.