Prof. Shuming BAI
E-mail: baishuming@iccas.ac.cn
2015 Ph.D. Institute of Chemistry, CAS
2010 B.Sc. Nanjing University
2015-2018 Postdoc, Duke University
2018-2021 Postdoc, Aix-Marseille University
2021-Future Professor and PI, Institute of Chemistry, CAS
Research Areas and Interests
Theoretical and Computational Chemistry
As an academic group in theoretical and computational chemistry, our main research interests focus on the excited-state dynamics in various chemical systems. Excited-state dynamics is essential in photochemistry, energy chemistry, and optoelectronic materials, which also presents a significant challenge for theoretical and computational chemistry.
We are working on the challenging and valuable topics in the frontier of excited-state dynamics, including:
(1) the dynamics at the interface between the semiconductor nanocrystals and organic molecules;
(2) the chirality-induced spin dynamics;
(3) the quantum dynamics of the molecule-based qubits.
Education
Institute of Chemistry, Chinese Academy of Sciences Beijing, China
Ph.D., Physical Chemistry-Theoretical Chemistry June 2015
Advisor: Prof. Qiang Shi
Massachusetts Institute of Technology Cambridge, USA
Visiting Graduate Student, Physical Chemistry Sep. 2014 - March 2015
Advisor: Prof. Jianshu Cao
Nanjing University Nanjing, China
B.S., Outstanding Graduate, Chemistry June 2010
Employment
Institute of Chemistry, CAS Beijing, China
Professor / Ph.D. advisor / Group leader Aug. 2021 – Present
Duke University Durham, USA
Post-Doctoral Researcher Oct. 2018 – July 2021
Group leader: Prof. David Beratan
Aix-Marseille University Marseille, France
A*Midex Post-Doctoral Researcher Nov. 2015 – Sep. 2018
Group leader: Prof. Mario Barbatti
Publications
1. 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.
2. Bai, S.; Zhang P.; Beratan D.* Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps. J. Phys. Chem. C 2020, 124, 18956.
3. 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.
4. Bai, S.; Zhang P.; Antoniou P.; Skourtis S.; Beratan D.* Quantum Interferences Among Dexter Energy Transfer Pathways. Faraday Discussion. 2019, 216, 301.
5. Bai, S.*; Barbatti, M.* Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. J. Chem. Theory Comput. 2019, 15, 1503.
6. 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 ”)
7. Bai, S.*; Barbatti, M.* Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. J. Phys. Chem. Lett. 2017, 8, 5456.
8. Bai, S.*; Barbatti, M.* Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. J. Chem. Theory Comput. 2017, 13, 5528.
9. 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 ”)
10. 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.
11. 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. 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.
13. 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.
14. 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.
15. 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.
16. 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.
17. 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.
18. 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.
19. 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.
20. 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.
21. 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
22. 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, Accepted.
23. 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.
24. 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.
Weigang Zhu,* Dezhong Zhang, Shuming Bai, Qiang Shi, Wenping Hu,
and Hongbing Fu*
25. 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.
26. 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.
27. 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.
28. 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.
29. 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.
30. 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.
31. 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.
Students
现指导学生
李宇玄 硕士研究生 070304-物理化学
丁裕隆 硕士研究生 070304-物理化学
梁家艺 博士研究生 070304-物理化学