个人简历

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”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., Anal. Chem., Chem. Comm., J. Chem. Phys.等杂志发表学术论文近50篇。

研究领域

"""""1). 非绝热动力学方法发展及程序开发\r
2). 光化学、光生物及光催化材料的计算模拟\r
3). 复杂生物体系的分子动力学模拟"

近期论文

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, doi.org/10.1002/anie.202218872.\r
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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, doi.org/10.1039/D2CC06566E.\r
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Yan, L.; Xie, B.-B.; 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, doi.org/10.1002/aenm.202204245.\r
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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, 402-409.\r
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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, 27793-27803.\r
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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, 20354-20365.\r
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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, DOI: 10.1039/D2CP03807B.\r
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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?15001.\r
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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.\r
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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.\r
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Tang, X.-F.?; Jia, P.-K.?; 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.\r
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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.\r
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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.\r
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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.\r
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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.\r
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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.\r
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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.\r
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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.\r
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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.\r
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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.