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基本信息Personal Information
副研究员(自然科学) 硕士生导师
性别 : 男
毕业院校 : 北京师范大学
学历 : 博士研究生毕业
学位 : 博士学位
在职信息 : 在岗
所在单位 : 杭州高等研究院
入职时间 : 2017年11月02日
学科 : 化学 物理学
办公地点 : 浙江省杭州市萧山区宁围镇萧山高教园区耕文路1108号,浙江师范大学,杭州高等研究院
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个人简介Personal Profile
个人简介:
谢斌斌 博士,“双龙”学者特聘教授,博士生导师。
2017年6月毕业于北京师范大学化学学院,理论与计算光化学教育部重点实验室(导师:方维海院士),获得物理化学-理学博士学位。2017年11月成为浙江师范大学“双龙学者”特聘教授并加入杭州高等研究院学科理论中心,从事理论计算研究工作。长期从事激发态电子结构计算和非绝热动力学方法发展(QTMF程序);光化学、光生物、光催化及光功能材料的计算模拟;复杂生物体系的分子动力学模拟。在化学与物理相关领域的国际知名期刊,如:Angew. Chem. Int. Ed., Adv. Energy. Mat., J. Phys. Chem. Lett., J. Chem. Theory Comput., J. Chem. Phys.等杂志发表学术论文70余篇。培养研究生11名。
科研项目:
1). 金华市重点科技项目1项,在研,主持。
2). 浙江省自然科学基金重点项目1项,在研,主持。
3). 国家(科技部)重点研发计划子课题1项,在研,主持。
4). 国家自然科学基金青年基金项目1项,已结题,主持。
5). 浙江省自然科学基金青年基金项目1项,已结题,主持。
6). 浙江师范大学科研启动经费1项。
研究方向:
1). 非绝热动力学方法发展及程序开发
2). 光化学、光生物及光催化材料的计算模拟
3). 复杂生物体系的分子动力学模拟
4). 基于机器学习的理论计算模拟
主讲课程:
《物理化学进展》
《计算化学理论与实战》
学术论文:
1. Jia, P.-K.ǂ; Wang, J.-L.‡; Zhao, R.; Jian, J.-W.; Yin, B.-W.*, Cui, G.-L.; Xie, B.-B.* Excited-State Decay and Photolysis of O-nitrophenol before Proton Transfer. I. A Theoretical Investigation in the Microsolvated Atmospheric Environment. J. Phys. Chem. A 2024, 128, 43, 9497–9509.
2. Yin, B.-W.; Wang, J.-L.; Dai, J.-L.; Jian, J.-W.; Jia, P.-K.*, Cui, G.-L.; Xie, B.-B.* Excited-State Decay and Photolysis of O-nitrophenol after Proton Transfer. II. A Theoretical Investigation in the Microsolvated Atmospheric Environment. J. Phys. Chem. A 2024, 128, 43, 9486–9496.
3. Wang, J.-L.; Zhao, R.; Dai, J.-L.; Jia, P.-K.; Yin, B.-W.*; Wang, H.-G. and Xie, B.-B.* A different photochromic mechanism of spirooxadiazine: electronic structure calculations and nonadiabatic dynamics simulations. Dyes. Pigments. 2024, 230, 112332.
4. Li, X.; Sun, Y.-C.; Zhou, L.; Wang, H.-Y. *; Xie, B.-B. *; Lu, W.; Ning, J.-Q. and Hu, Y. Palliating jahn-teller distortion and locking lattice water with doped fe (iii) in birnessite toward fast and stable zinc-ion batteries. Mater. Horiz. 2024, 11, 4133.
5. Chang, X.-P.; Wang, J.-L.; Cen, X.-J.; Yin, B.-W.* and Xie, B.-B.* Mechanistic photophysics of tellurium-substituted cytosine: electronic structure calculations and nonadiabatic dynamics simulations. Photochem. Photobiol. 2024, 100, 339-354.
6. Jiao, H.-Y.; Li, C.-X.; He, J.-R.; Xie, B.-B.* and Cui, C.-X. Diels-Alder Cycloadditions of Fullerene: Advances in Mechanistic Theory. J. Phys. Org. Chem. 2024, 37, e4579.
7. Tian, C.; Wang, J.-L.; Sun, R.-X.; Ali, T; Wang, H.-F.*; Xie, B.-B.*; Zhong, Y.-J.; Hu, Y.* Improved Interfacial Ion Migration and Deposition through the Chain–Liquid Synergistic Effect by a Carboxylated Hydrogel Electrolyte for Stable Zinc Metal Anodes. Angew. Chem. Int. Ed. 2023, 62, e202310970.
8. Yin, B.-W., Wang, J.-L.; Xue, P.-J.; Zhang, T.-S.; Xie, B.-B.*; Shen, L.* and Fang, W.-H. Understanding the Excited-State Relaxation Mechanisms of Xanthophyll Lutein by Multi-Configurational Electronic Structure Calculations. J. Chem. Inf. Model 2023, 63, 4679-4690.
9. Lu, W.ǂ; Xie, B.-B.ǂ; Yang, C.; Tian, C.; Yan, L.; Ning, J.-Q.; Li, S.*; Zhong, Y.-J. and Hu, Y.* Phosphorus-Mediated Local Charge Distribution of N-Configuration Adsorption Sites with Enhanced Zincophilicity and Hydrophilicity for High-Energy-Density Zn-Ion Hybrid Supercapacitors. Small 2023, 19, 2370382. (共一)
10. Wang, H.-F.; Ye, W.-Q.; Yin, B.-W.; Wang, K.-X.; Riaz, M.-S. Xie, B.-B.*; Zhong, Y.-J. and Hu, Y.* Modulating Cation Migration and Deposition with Xylitol Additive and Oriented Reconstruction of Hydrogen Bonds for Stable Zinc Anodes. Angew. Chem. Int. Ed. 2023, 62, e202218872.
11. Xu, J.-P.; Xu, X.; Li, D.-Y.; Xie, B.-B.*; Jian, J.-W.* Photoinduced Boron Atom Insertion of Benzocyclobutene Forming Unprecedented Fused Boron Heterocyclic Radical. Chem. Comm. 2023, 59, 1529.
12. Yan, L.ǂ; Xie, B.-B.ǂ; Yang, C.; Wang Y.-H.; Ning, J.-Q.; Zhong, Y.-J.; Hu, Y.* Engineering Self-Supported Hydrophobic-Aerophilic Air Cathode with CoS/Fe3S4 Nanoparticles Embedded in S, N Co-Doped Carbon Plate Arrays for Long-Life Rechargeable Zn-Air Batteries. Adv. Energy. Mat. 2023, 13, 2204245. (共一)
13. Wang, R.; Zhang, F.-J.; Pan, X.-H.; Zheng, X.-M.; Xue, J.-D.*; Du, Y.*; Xie, B.-B.* Excited State Proton Transfer in the Triplet State of 8-Hydroxy-5-Nitroquinoline: A Transient Absorption and Time-Resolved Resonance Raman Spectroscopic Study. Phys. Chem. Chem. Phys. 2023, 25, 402.
14. Li, Y.; Liu, B.-L.; An, S.-S.; Zhao, Y.-Y.*; Zheng, X.-M.; Xie, B.-B.* Spectroscopic and Theoretical Insights in Hydrogen Bonding Clusters, Triplet Species, and Relaxation Mechanism of Light (1ππ*) State of 4-Methyl-1, 2, 4-Triazole-3-Thione. New J. Chem. 2022, 46, 20354.
15. Peng, L.-Y.; Li, Z.-W.; Fang, Q.; Xie, B.-B.*; Xia, S.-H.*; Cui, G.-L. Combined QM (MS-CASPT2)/MM Studies on Photocyclization and Photoisomerization of a Fulgide Derivative in Toluene Solution. Phys. Chem. Chem. Phys. 2022, 24, 29918.
16. Yang, T.; Xu, Q.-D.; Zeng, X.-L.; Jia, P.-K.; Xie, B.-B.*; Wang, D.-D.; Zhou, X.-S.; Shao, Y.* Selective Discrimination of Human Telomeric i-Motif Structure Polymorphism with Repeat Length-Dependent C-C+ Pair Exposure. Anal. Chem. 2022, 94, 14994.
17. Li, K.-X.; Xie, B.-B.* Feng, D.-M.; Tong Y.* Ni2Se3-CuSex Heterostructure as Highly Efficient Bifunctional Electrocatalyst for Urea-Assisted Hydrogen Generation. ChemSusChem, 2022, 15, e202201656.
18. Xie, B.-B.; Liu, R.-R.; Han, Y.-F.; Xu, H.; Jiang, C.-Y.; Wu, H.-Z.; Wang, H.-G.* The Polarized Raman Spectra of N-methylpyrrolidone an Effective Method for Determination of Intermolecular Interaction and H-bond Formation. Spectrochem. Acta. A, 2022, 284, 121808.
19. Tang, X.-F.ǂ; Jia, P.-K.ǂ; Zhao, Y.-Y.; Xue, J.-D.; Cui, G.-L.; Xie, B.-B.* A Theoretical Insight into Excited-State Decay and Proton Transfer of p-Nitrophenylphenol in the Gas Phase and Methanol Solution. Phys. Chem. Chem. Phys. 2022, 24, 20517.
20. Wang, K.-X.; Yin, B.-W.; Jia, P.-K.; Zhang, T.-S.; Cui, G.-L.; Xie, B.-B.* Electronic Structure Calculations and Nonadiabatic Dynamics Simulations on Reversible Photochromic Mechanism of Spirooxazine. Dyes Pigments 2022, 205, 110509.
21. Xie, B.-B.*; Jia, P.-K.; Wang, K.-X.; Chen, W.-K.; Liu, X.-Y.; Cui, G.-L. Generalized Ab Initio Nonadiabatic Dynamics Simulation Method from Molecular to Extended Systems. J. Phys. Chem. A. 2022, 126, 1789.
22. Xie, B.-B.*; Wang, K.-X.; Jia, P.-K.; Liu, X.-Y.; Cui, G.-L. Excited-State Double Proton Transfer of 1,8-Dihydroxy-2-Naphthaldehyde: A MS-CASPT2//CASSCF Study. Chin. J. Chem. Phys. 2022, 35, 422.
23. Xie, B.-B.*; Tang, X.-F.; Liu, X.-Y.; Chang, X.-P.; Cui, G.-L. Mechanistic Photophysics and Photochemistry of Unnatural Bases and Sunscreen Molecules: Insights from Electronic Structure Calculations. Phys. Chem. Chem. Phys. 2021, 23, 27124.
24. Zhu, Y.-H.; Tang, X.-F.; Chang, X.-P.; Zhang, T.-S.; Xie, B.-B.*; Cui, G.-L. Mechanistic Photophysics of Tellurium-Substituted Uracils: Insights from Multistate Complete-Active-Space Second-Order Perturbation Calculations. J. Phys. Chem. A. 2021, 125, 8816.
25. Zhu, Y.-H.; Zhang, T.-S.; Tang, X.-F.; Xie, B.-B.*; Cui, G.-L. MS-CASPT2 Studies on Mechanistic Photophysics of Tellurium-Substituted Guanine and Cytosine. Phys. Chem. Chem. Phys. 2021, 23,12421.
26. Xie, B.-B.*; Liu, B.-L.; Tang, X.-F.; Tang, D.-D.; Shen, L.; Fang, W.-H. Nonadiabatic Dynamics Simulation of Photoinduced Ring-Opening Reaction of 2(5H)-Thiophenone with Internal Conversion and Intersystem Crossing. Phys. Chem. Chem. Phys. 2021, 23, 9867.
27. Li, B.; Zhang, T.-S.; Xue, J.-D.; Xie, B.-B.*; Fang, W.-H.; Shen. L. Theoretical Studies on the Photochemistry of 2-Nitrofluorene in the Gas Phase and Acetonitrile Solution. Phys. Chem. Chem. Phys. 2020, 22, 16772.
28. Xie, B.-B.; Fang, W.-H. Combined Quantum Trajectory Mean-Field and Molecular Mechanical (QTMF/MM) Nonadiabatic Dynamics Simulation on the Photo-Induced Ring-Opening Reaction of 2(5H)-Thiophenone. ChemPhotoChem, 2019, 3, 897.
29. Xie, B.-B.*; Cui, C.-X.; Theoretical Studies on Photo-induced Cycloaddition and (6-4) Reactions of Thymidine:4-Thiothymidine Dimer in a DNA Duplex. Phys. Chem. Chem. Phys. 2019, 21, 2006.
30. Xie, B.-B.*; Cui, C.-X.; Fang, W.-H.; Cui, G.-L. Photoinduced Curtius Rearrangements of Fluorocarbonyl Azide, FC(O)N3: a QM/MM Nonadiabatic Dynamics Simulation. Phys. Chem. Chem. Phys. 2018, 20, 19363.
31. Xie, B.-B.; Liu, X.-Y.; Fang, Q.; Fang, W.-H.; Cui, G. L. The Position of the N Atom Plays a Significant Role for Excited-State Decay of Heterocycles. J. Phys. Chem. Lett. 2017, 8, 1019.
32. Xie, B.-B.; Wang, Q.; Guo, W.-W.; Cui, G. L. The Excited-State Decay Mechanism of 2,4-Dithiothymine in Gas Phase, Microsolvated Surroundings, and Aqueous Solution. Phys. Chem. Chem. Phys. 2017, 19, 7689.
33. Xie, B.-B.; Cui, G. L.; Fang, W.-H. Multi-State Nonadiabatic Dynamics Simulation of Photoisomerization of Acetylactone with the Direct Ab Initio QTMF Approach. J. Chem. Theory Comput. 2017, 13, 2717.
34. Xie, B.-B.; Xia, S.-H.; Chang, X.-P.; Cui, G. L. Photophysics of Auramine-O: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations. Phys. Chem. Chem. Phys. 2016, 18, 403.
35. Xie, B.-B.; Li, C.-X.; Cui, G.-L.; Fang, Q. Excited-State Proton Transfer and Decay in Hydrogen-Bonded Oxazole System: MS-CASPT2//CASSCF Study. Chin. J. Chem. Phys. 2016, 29, 38.
36. Xie, B-B.; Liu, L.-H.; Cui, G. L.; Fang, W.-H.; Cao, J.; Feng, W.; Li, X.-Q. Ab Initio Implementation of Quantum Trajectory Mean-Field Approach and Dynamical Simulation of the N2CO Photodissociation. J. Chem. Phys. 2015, 143, 194107.
37. Xie, B.-B.; Xia, S.-H.; Liu, L.-H.; Cui, G. -L. Surface-Hopping Dynamics Simulations of Malachite Green: A Triphenylmethane Dye. J. Phys. Chem. A. 2015, 119, 5607.
团队介绍Research Group
学科理论中心
从事物理、化学、生物以及材料等领域的机理研究。