个人简介：

谢斌斌   博士，副研究员，“双龙”学者特聘教授，硕士生导师。

       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., Small, J. Phys. Chem. Lett., J. Chem. Theory Comput., J. Chem. Phys.等杂志发表学术论文50余篇。培养硕士研究生9名。

科研项目：

1). 金华市重点科技项目1项，15万，在研，主持。

2). 浙江省自然科学基金重点项目1项，30万，在研，主持。

3). 国家(科技部)重点研发计划子课题1项，100.0万，在研，主持。

4). 国家自然科学基金青年基金项目1项，26.0万，已结题，主持。

5). 浙江省自然科学基金青年基金项目1项，10.0万，已结题，主持。

6). 浙江师范大学科研启动经费1项，10.0万，在研。

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

主讲课程：

《物理化学进展》

《计算化学理论与实战》

学术论文：

1.       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.

2.       Wu, X.-Q.; Yao, X.-X.; Xie, B.-B.; Wang, P.-F.; Huo, W.-L.; Zhu, Y.-F.; Hou, Q.-F.; Wu, M.-Q.; Wu, Y.; Zhang, F. Unraveling the Atmospheric Oxidation Mechanism and Kinetics of Naphthalene: Insights from Theoretical Exploration. Chemosphere, 2024, 352, 141356.

3.       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.

4.       Chang, X.-P.; Fan, F.-R.; Zhao, G.; Ma, X.-T.; Zhang, T.-S.; Xie, B.-B. CASPT2//CASSCF Studies on Mechanistic Photophysics of 3-Hydroxyflavone. Chem. Phys. 2023, 575, 112056.

5.       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. 2023, 37, e4579.

6.       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.

7.       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)

8.       Chang, X.-P.*; Zhao, G.; Zhang, T.-S. and Xie, B.-B. Quantum Mechanics/Molecular Mechanics Studies on Mechanistic Photophysics of Cytosine Aza-analogues: 2,4-Diamino-1,3,5-triazine and 2-Amino-1,3,5-triazine in Aqueous Solution. Phys. Chem. Chem. Phys. 2023, 25, 7669.

9.       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.

10.    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.

11.    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)

12.    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.

13.    Chang, X.-P.^*; Zheng, L.-Y.; Yu, L.; Zhang, T.-S.; Xie, B.-B. Quantum Mechanics/Molecular Mechanics Study on Excited State Decay Pathways of 5-Azacytosine in Aqueous Solution. Phys. Chem. Chem. Phys. 2022, 24, 27793.

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.    Pan, X.-H.; Han, T.; Long, J.; Xie, B.-B.; Du, Y.; Zhao, Y.-Y.; Zheng, X.-M.; Xue, J.-D.^* Excited State Proton Transfer of Triplet State p-Nitrophenylphenol to Amine and Alcohol: A Spectroscopic and Kinetic Study. Phys. Chem. Chem. Phys. 2022, 24, 18427.

21.    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.

22.    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.

23.    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.

24.    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.

25.    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.

26.    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.

27.    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.

28.    Zhang, F.; Huang, C.; Wu, X.-Q.; Xie, B.-B.; Shen, L. An Insight into the Reaction Kinetics of CH₃ + O₂(a¹∆_g) and Its Enhancement Effect on Methane Ignition. P. Combust. Inst. 2021, 38, 691.

29.    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.

30.    Shen, L.; Xie, B.-B.; Li, Z.-W.; Liu, L.-H.; Cui, G.-L.; Fang, W.-H. Role of Multistate Intersections in Photochemistry. J. Phys. Chem. Lett. 2020, 11, 8490.

31.    Shen, L.; Tang, D.-D.; Xie, B.-B.; Fang, W.-H. Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry. J. Phys. Chem. A. 2019, 123, 7337.

32.    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.

33.    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.

34.    Zhang, F.; Huang, C.; Xie, B.-B.; Wu, X.-Q. Revisiting the Chemical Kinetics of CH₃ + O₂ and Its Impact on Methane Ignition. Combust. Flame, 2019, 200, 125.

35.    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.

36.    Gao, L.-H.; Xie, B.-B.; Fang, W.-H. Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics. Chin. J. Chem. Phys. 2018, 31, 12.

37.    Hu, Z.-L.; Shen, Z.; Tang, C.-B.; Xie, B.-B.; Lu, J.-F. Localization of Diffusion Sources in Complex Networks with Sparse Observations. Phys. Lett. A. 2018, 382, 931.

38.    Ai, Y.-J.; Xing, J.-L.; Zhang. A.-R.; Zhao, C.-F.; Liu, Y.; Xie, B.-B.; Chen, W.-Q.; Cui, G.-L.; Lu, Z.-H.; Wang, X.-K. Computational Study on the Excited-State Decay of 5-Methylcytosine and 5-Hydroxymethylcytosine: The Common Form of DNA Methylation and Its Oxidation Product. J. Phys. Chem. B. 2018, 122, 10424.

39.    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.

40.    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.

41.    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.

42.    Liu, X.-Y.; Fang, Y.-G.; Xie, B.-B.; Fang, W.-H.; Cui, G. L. QM/MM Nonadiabatic Dynamics Simulations on Photoinduced Wolff Rearrangements of 1,2,3-Thiadiazole. J. Chem. Phys. 2017, 146, 224302.

43.    Zhang, T.-S.; Xue, J.-D.; Zheng, X.-M.; Xie, B.-B.; Fang, W.-H. Short-Time Dynamics and Decay Mechanism of 2(1H)-Pyridinone upon Excitation to the Light-Absorbing S₄(2¹ππ*) State. J. Chem. Phys. 2017, 146, 114305.

44.    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.

45.    Li, C.-X.; Guo W.-W.; Xie, B.-B.; Cui, G. L. Photodynamics of Oxybenzone Sunscreen: Nonadiabatic Dynamics Simulations. J. Chem. Phys. 2016, 145, 074308.

46.    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.

47.    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.

48.    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.

49.    Xia, S.-H.; Xie, B.-B.; Fang, Q.; Cui, G. L.; Thiel, W. Excited-State Intramolecular Proton Transfer to Carbon Atoms: Nonadiabatic Surface-Hopping Dynamics Simulations. Phys. Chem. Chem. Phys. 2015, 17, 9687.

50.    Chang, X.-P.; Li, C.-X.; Xie, B.-B.; Cui, G. L. Photoprotection Mechanism of p-Methoxy Methylcinnamate: A CASPT2 Study. J. Phys. Chem. A 2015, 119, 11488.

51.    Ouyang, B.; Xue, J.-D.; Zheng, X.-M.; Xie, B.-B.; Fang, W.-H. Decay Dynamics of α, β-Carboxylic Methyl Esters (CH₃OCOCH:CHR) in the Lower-Lying Excited States-Resonance Raman and Complete Active Space Self-Consistent Field Calculation Study. J. Chem. Phys. 2014, 141, 134312.

52.    Xu, Z.-B.; Pan, S.; Yang, Y.; Xue, J.-D.; Zheng, X.-M.; Xie, B.-B.; Fang, W.-H. Decay Dynamics of 3-Methyl-3-Pentene-2-One from the Light Absorbing S₂(ππ*) State - Resonance Raman Spectroscopy and CASSCF Study. J. Raman Spectrosc. 2014, 45, 438.

53.    Liu, M.-X.; Xie, B.-B.; Li, M.-J.; Zhao, Y.-Y.; Pei, K.-M.; Wang, H.-G.; Zheng, X.-M. A-Band Structural Dynamics of Thioanisole by Resonance Raman Spectroscopy. J. Raman Spectrosc. 2013, 44, 440.

54.    Guo, J.-L.; Liu, C.; Xie, B.-B.; Zhao, Y.-Y.; Pei, K.-M.; Wang, H.-G.; Zheng, X.-M.; Ai Y.-J.; Chen, X.-B.; Fang, W.-H.; Yeung, C-S. Vibronic Coupling and Excited-State Reaction Dynamics of Pyrazine in 1¹B_2u (¹ππ^*) State by Resonance Raman Spectroscopy and CASSCF Calculation. J. Raman Spectrosc. 2012, 43, 1477.

邀请报告及获奖情况：

1). 2017.08      第十五届全国化学动力学会议，优秀海报奖

2). 2015.08      第十四届全国光化学学术讨论会，优秀海报奖

3). 2020.12      复杂体系计算统计力学研讨会, 口头报告

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。