理论与计算化学

   

070304-物理化学
080501-材料物理与化学

激发态动力学理论与计算
纳米化学体系激发态及其机器学习
自旋激发态动力学理论

2010-09--2015-07   中国科学院大学/中国科学院化学研究所   理学博士
2006-09--2010-06   南京大学   理学学士

   

[1] 陈嘉颖, 马彤梅, 白书明, 史强. 光敏化反应生成单线态氧的电子耦合计算及共分子轨道重叠描述. 化学物理学报[J]. 2022, 35(1): 219-226, http://lib.cqvip.com/Qikan/Article/Detail?id=7107044708.
[2] Bai, Shuming, Zhang, Peng, Beratan, David N. Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 124(35): 18956-18960, https://www.webofscience.com/wos/woscc/full-record/WOS:000566496200012.
[3] Bai, Shuming, Zhang, Peng, Antoniou, Panayiotis, Skourtis, Spiros S, Beratan, David N. Quantum interferences among Dexter energy transfer pathways. FARADAY DISCUSSIONS[J]. 2019, 216: 301-318, https://www.webofscience.com/wos/woscc/full-record/WOS:000477683900015.
[4] Bai, Shuming, Barbatti, Mario. Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2019, 15(3): 1503-1513, https://search.proquest.com/docview/2184526405.
[5] Bai, Shuming, Barbatti, Mario. Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2018, 20(24): 16428-16436, http://dx.doi.org/10.1039/c8cp02306a.
[6] Bai, Shuming, Barbatti, Mario. Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2017, 8(21): 5456-5460, https://www.webofscience.com/wos/woscc/full-record/WOS:000414623000037.
[7] 白书明. Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization.. J. Chem. Theory Comput.[J]. 2017, 13(11): 5528-5538, [8] Bai, Shuming, Barbatti, Mario. On the decay of the triplet state of thionucleobases. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2017, 19(20): 12674-12682, http://dx.doi.org/10.1039/c7cp02050c.
[9] Song, Kai, Bai, Shuming, Shi, Qiang. Effect of Pulse Shaping on Observing Coherent Energy Transfer in Single Light-Harvesting Complexes. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2016, 120(45): 11637-11643, [10] Xie, Weiwei, Xu, Meng, Bai, Shuming, Shi, Qiang. Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phases. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2016, 120(19): 3225-3232, https://www.webofscience.com/wos/woscc/full-record/WOS:000376417300030.
[11] Bai, Shuming, Barbatti, Mario. Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2016, 120(32): 6342-6350, http://dx.doi.org/10.1021/acs.jpca.6b05110.
[12] Song, Kai, Bai, Shuming, Shi, Qiang. A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregates. JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 143(6): http://ir.iccas.ac.cn/handle/121111/27659.
[13] Jing, Yuanyuan, Song, Kai, Bai, Shuming, Shi, Qiang. Linear and Nonlinear Spectra in Photosynthetic Light Harvesting Complexes: Benchmark Tests of Modified Redfield Method. CHINESE JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 28(4): 431-439, http://lib.cqvip.com/Qikan/Article/Detail?id=Wd728887768866504849534852484857.
[14] Bai, Shuming, Song, Kai, Shi, Qiang. Effects of Different Quantum Coherence on the Pump-Probe Polarization Anisotropy of Photosynthetic Light-Harvesting Complexes: A Computational Study. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2015, 6(10): 1954-1960, http://ir.iccas.ac.cn/handle/121111/28126.
[15] Wang, Xuedong, Liao, Qing, Li, Hui, Bai, Shuming, Wu, Yishi, Lu, Xiaomei, Hu, Huaiyuan, Shi, Qiang, Fu, Hongbing. Near-Infrared Lasing from Small-Molecule Organic Hemispheres. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2015, 137(29): 9289-9295, http://ir.iccas.ac.cn/handle/121111/27794.
[16] Bai, Shuming, Xie, Weiwei, Zhu, Lili, Shi, Qiang. Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation. JOURNAL OF CHEMICAL PHYSICS[J]. 2014, 140(8): https://www.webofscience.com/wos/woscc/full-record/WOS:000332485900007.
[17] Bai, Shuming, Xie, Weiwei, Shi, Qiang. A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2014, 118(39): 9262-9271, https://www.webofscience.com/wos/woscc/full-record/WOS:000342651200042.
[18] Liu, Hao, Zhu, Lili, Bai, Shuming, Shi, Qiang. Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes. JOURNAL OF CHEMICAL PHYSICS[J]. 2014, 140(13): https://www.webofscience.com/wos/woscc/full-record/WOS:000334577300007.
[19] Tang, Ailing, Lu, Zhenhuan, Bai, Shuming, Huang, Jianhua, Chen, Yuxia, Shi, Qiang, Zhan, Chuanlang, Yao, Jiannian. Photocurrent Enhancement in Diketopyrrolopyrrole Solar Cells by Manipulating Dipolar Anchoring Terminals on Alkyl-Chain Spacers. CHEMISTRY-AN ASIAN JOURNAL[J]. 2014, 9(3): 883-892, https://www.webofscience.com/wos/woscc/full-record/WOS:000331611900028.
[20] 詹传郎, 姚建年, 白书明, 黄剑华, 陈玉霞, 史强. Photocurrent enhancement in diketopyrrolopyrrole solar cells by manipulating dipolar anchoring terminals on alkyl-chain spacers. CHEM. ASIAN J[J]. 2013, 9(3): 883-892, http://ir.iccas.ac.cn/handle/121111/28795.
[21] Xie, Weiwei, Bai, Shuming, Zhu, Lili, Shi, Qiang. Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2013, 117(29): 6196-6204, https://www.webofscience.com/wos/woscc/full-record/WOS:000322503200035.
[22] Jing, Yuanyuan, Chen, Liping, Bai, Shuming, Shi, Qiang. Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach. JOURNAL OF CHEMICAL PHYSICS[J]. 2013, 138(4): https://www.webofscience.com/wos/woscc/full-record/WOS:000314725900063.
[23] 曹鑫强, 白书明, 吴义室, 廖清, 史强, 付红兵, 姚建年. Self-assembly of twisted tetrachloroperylenediimide chromophores into 2D brick-stone aggregates: exciton dynamics and photoconductivity. CHEM COMMUN[J]. 2012, 48(51): 6402-6405, http://ir.iccas.ac.cn/handle/121111/28751.
[24] Cao, Xinqiang, Bai, Shuming, Wu, Yishi, Liao, Qing, Shi, Qiang, Fu, Hongbing, Yao, Jiannian. Self-assembly of twisted tetrachloroperylenediimide chromophores into two dimensional brick-stone aggregates: exciton dynamics and photoconductivity. CHEMICAL COMMUNICATIONS[J]. 2012, 48(51): 6402-6404, https://www.webofscience.com/wos/woscc/full-record/WOS:000304605700024.
[25] 吴晓楠, 丁迅雷, 白书明, 徐波, 何圣贵, 史强. 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[J]. 2011, 115(27): 13329-13337, http://ir.iccas.ac.cn/handle/121111/5499.
[26] Wu, XiaoNan, Ding, XunLei, Bai, ShuMing, Xu, Bo, He, ShengGui, Shi, Qiang. Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21). JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2011, 115(27): 13329-13337, http://dx.doi.org/10.1021/jp202077s.

   

（ 1 ） 复杂有机分子间自旋交换反应的动力学理论与计算, 负责人, 国家任务, 2022-01--2025-12

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