谢宇

环境研究院
特聘研究员
研究方向:理论与计算化学在环境科学中的应用、化学反应动力学理论方法、机器学习与大数据算法在理论化学中的应用、光反应过程的理论模拟
020-84720932     yu.xie@m.scnu.edu.cn

(1) 2006.9–2013.6, 吉林大学, 物理化学, 博士, 导师：吕中元。期间，于2008.09-2013.06在中国科学院长春应用化学研究所联合培养, 联培导师：孙昭艳。
(2) 2002.9–2006.7, 吉林大学, 化学工程与工艺, 学士, 导师：高大维。

(1) 2018.11至今，华南师范大学，环境研究院，特聘研究员。
(1) 2016.1-2018.10, 中国科学院, 青岛生物能源与过程研究所, 项目副研究员。在此期间，在研究所“视野计划”资助下，于2017.12-2018.2赴德国法兰克福大学学术访问3个月。
(2) 2015.9-2015.12, 中国科学院, 青岛生物能源与过程研究所, 助理研究员。
(3) 2013.7-2015.8, 中国科学院青岛生物能源与过程研究所, 博士后, 合作导师：兰峥岗。

1. 国家自然科学基金青年基金，21503248，过渡金属二硫属化物双层范德华异质结构中超快电荷转移过程的量子动力学研究，2016/01-2018/12，21万元，结题，主持。
2. 青岛市博士后基金，有机太阳能电池中超快的光诱导电子转移过程的量子动力学研究，2014/01-2015/12，5万元，结题，主持。
3. 国家自然科学基金应急管理项目，21543008，有机太阳能电池中超快电子转移的量子动力学研究，2016/01-2016/12，10万元，结题，参与。
4. 国家自然科学基金重点项目，多组分高分子体系在剪切流动下的相转变及其多尺度行为，50930001，2010/01-2013/12，200万元，结题，参与。
5. 国家自然科学基金面上项目，嵌段共聚物多级自组装的多尺度模拟，2010/01-2012/12，33万元，结题，参与。

[1] J. Zheng, Y. Xie*, Z.G. Lan*, Quasi-classical Dynamics Based on Angular Momentum Mapping Hamiltonian: its application on Spin-Boson Systems, J. Chem. Phys. submitted.
[2] Y. Xie, H.J. Sun, Q.J. Zheng, J. Zhao, H. Ren*, Z.G. Lan*, Diabatic Hamiltonian Construction in Extension Systems, J. Phys. Chem. Lett. in preparation.
[3] Y. Xie, J. Zheng, Z. Lan*, Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models, J. Chem. Phys. 149 (2019), 174105.
[4] X. Li, D. Hu, Y. Xie, Z. Lan*, Analysis of Trajectory Similarity and Configuration Similarity in On-the-Fly Surface-Hopping Simulation on Multi-Channel Nonadiabatic Photoisomerization Dynamics, J. Chem. Phys. 149 (2018) 244104.
 [5] S. Jiang, Y. Xie*, Z. Lan*, The Role of the Charge-Transfer States in the Ultrafast Excitonic Dynamics of the DTDCTB Dimers Embedded in a Crystal Environment, Chem. Phys. 515 (2018) 603-613.
[6] J. Peng, Y. Xie, D. Hu, Z. Lan*, Treatment of Nonadiabatic Dynamics by On-The-Fly Trajectory Surface Hopping Dynamics, Acta Phys-Chim. Sin. 35 (2019) 28-48.
[7] L. Zhang, Q. Zheng, Y. Xie, Z. Lan, O.V. Prezhdo, W.A. Saidi, J. Zhao*, Delocalized Impurity Phonon Induced Electron–Hole Recombination in Doped Semiconductors, Nano Lett. 18 (2018) 1592-1599.
[8] W. Yan, Y. Xie, J. Jiang, D. Sun, X. Ma, Z. Lan*, Y. Jin*, Enhanced Rate Performance of Al-Doped Li-Rich Layered Cathode Material via Nucleation and Post-solvothermal Method, Acs Sustain. Chem. Eng. 6 (2018) 4625-4632.
[9] D. Hu, Y. Xie, X. Li, L. Li, Z. Lan*, Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation, J. Phys. Chem. Lett. 9 (2018) 2725-2732.
[10] Q. Zheng, W.A. Saidi, Y. Xie, Z. Lan, O.V. Prezhdo, H. Petek, J. Zhao*, Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface, Nano Lett. 17 (2017) 6435-6442.
[11] J. Zheng, Y. Xie*, S.S. Jiang, Y.Z. Long, X. Ning, Z.G. Lan*, Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH, Chin. J. Chem. Phys. 30 (2017) 800-810.
[12] H. Zhang, Z. Zhao, N. Zhao, Y. Xie, M. Cai, X. Wang, Y. Liu, Z. Lan*, X. Wan*, One-pot homopolymerization of thiophene-fused isoindigo for ambient-stable ambipolar organic field-effect transistors, Rsc Adv. 7 (2017) 25009-25018.
[13] Y. Xie, S. Jiang, J. Zheng, Z. Lan*, Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes, J. Phys. Chem. A 121 (2017) 9567-9578.
[14] Y. Ma, Y. Xie, L. Lin, L. Zhang, M. Liu, Y. Guo, Z. Lan*, Z. Lu*, Photodimerization Kinetics of a Styrylquinoline Derivative in Langmuir–Blodgett Monolayers Monitored by Second Harmonic Generation, J. Phys. Chem. C 121 (2017) 23541-23550.
[15] X. Li, Y. Xie, D. Hu, Z. Lan*, Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping, J. Chem. Theory Comput. 13 (2017) 4611-4623.
[16] S.S. Jiang, Y. Xie, W.K. Ren, F. Yuan*, Theoretical Studies of Nonadiabatic Dynamics on High-LyingExcited States of CH_2NH_2~+, Journal of Qingdao University 30 (2017) 29-34.
[17] S. Jiang, J. Zheng, Y. Yi, Y. Xie*, F. Yuan*, Z. Lan*, Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method, J. Phys. Chem. C 121 (2017) 27263-27273.
[18] J. Zheng, Y. Xie*, S. Jiang, Z. Lan*, Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method, J. Phys. Chem. C 120 (2016) 1375-1389.
[19] W.B. Chu, W.A. Saidi, Q.J. Zheng, Y. Xie, Z.G. Lan, O.V. Prezhdo, H. Petek, J. Zhao*, Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface, J. Am. Chem. Soc. 138 (2016) 13740-13749.
[20] J. Zheng, X. Zhuang, L. Qiu, Y. Xie, X. Wan*, Z. Lan*, Antiaromatic Characteristic Analysis of 1,4-Diazapentalene Derivatives: A Theoretical Study, J. Phys. Chem. A 119 (2015) 3762-3769.
[21] Y. Xie, J. Zheng, Z. Lan*, Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex, J. Chem. Phys. 142 (2015) 084706.
[22] D.P. Hu, Y. Xie*, J. Huang, L.K. Du, J. Zheng, Z.G. Lan*, Theoretical studies on nonadiabatic process in chemical dynamics, Sci. Sin. Chim. 45 (2015) 777-799.
[23] D. Hu, J. Huang, Y. Xie, L. Yue, X. Zhuang, Z. Lan*, Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches, Chem. Phys. 463 (2015) 95-105.
[24] Y. Xie, J.K. Tang, Z.Y. Lu*, Z.Y. Sun*, L.J. An*, Effects of Poly(Propylene Oxide)-Poly(Ethylene Oxide)-Poly(Propylene Oxide) Triblock Copolymer on the Gelation of Poly(Ethylene Oxide)-Poly(Propylene Oxide)-Poly(Ethylene Oxide) Aqueous Solutions, J Macromol Sci B 52 (2013) 1183-1197.
[25] Y. Xie, Z.Y. Lu*, Z.Y. Sun*, L.J. An*, X.H. Li, Z.H. Wu, Gel Structure of the 17R4/F127 Mixed Solutions, Chem. J. Chinese U. 34 (2013) 1521-1526.
[26] Y. Xie, Z.Y. Lu*, Z.Y. Sun*, L.J. An*, Dissipative Particle Dynamics Simulation Study on the Micellization and Gelation Behavior of PEO-PPO-PEO Solution, Chem. J. Chinese U. 34 (2013) 1454-1459.
[27] J.K. Tang, Y. Xie, Z.Y. Sun*, L.J. An*, Rheological Study of Sol-gel Transition for F68 and F108 in Aqueous Solutions, Chem. J. Chinese U. 31 (2010) 383-386.
[28] Y.H. Liu, Y. Xie, Z.Y. Lu*, Electronic and charge-transport properties of 1,1,2,3,4,5-hexaphenysilole (HPS) crystal from theoretical calculations, Chem. Phys. 367 (2010) 160-166.
[29] Y. Zhao, Y. Xie, Z.Y. Lu*, C.C. Sun*, Dissipative Particle Dynamics Simulation of Physical Gelation Behavior of P123(PEO20-PPO70-PEO20) Block Copolymer Aqueous Solution, Chem. J. Chinese U. 30 (2009) 2455-2459.