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Xiaoyu Xie
Professor
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Personal Information
  • Name (English):
    Xiaoyu Xie
  • Name (Pinyin):
    Xie Xiao Yu
  • E-Mail:
  • Date of Employment:
    2024-02-02
  • School/Department:
    School of Chemistry and Chemical Engineering
  • Education Level:
    With Certificate of Graduation for Doctorate Study
  • Business Address:
    Library 888
  • Gender:
    Male
  • Degree:
    Doctoral Degree in Science
  • Status:
    Employed
  • Alma Mater:
    Nanjing University
Biography

Xiaoyu Xie is a Qilu Young Scholar and Research Fellow at Shandong University. His research focuses on the theoretical study of excited states and excited-state processes in molecules and molecular aggregates, including the electronic structure and quantum dynamics of excited states, modelling of exciton structure in aggregates, rapid calculation of excited-state material properties and computational applications on organic semiconductor materials. He has published 19 papers as (co-)first author or corresponding author, including those in Nat. Chem., Angew. Chem., J. Chem. Theory Comput., WIREs Comput. Mol. Sci., J. Chem. Phys., J. Phys. Chem. Lett., J. Mater. Chem. C, and so on.


CV: CV.pdf

Education
  • 2014-09 — 2019-12
    Nanjing University
    Chemistry
    Doctoral Degree in Science
  • 2010-09 — 2014-06
    Nanjing University
    Chemistry
    Bachelor's Degree in Science
Publication
Paper Publications

1. Zhangxia Wang , Xiaoyu Xie  and Haibo Ma. Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics .WIREs Computational Molecular Science.2025,15 (1):e70002

2. Yifan Cheng , Zhaoxuan Xie , Xiaoyu Xie  and Haibo Ma. Efficient Simulation of Inhomogeneously Correlated Systems Using Block Interaction Product States .Journal of chemical theory and computation.2024

3. Xia Wu , Xiaoyu Xie  and Alessandro Troisi. Calibration of Several First Excited State Properties for Organic Molecules through Systematic Comparison of TDDFT with Experimental Spectra .Journal of Materials Chemistry C.2024,12 :18886-18892

4. Yuan Liu , Xiaoyu Xie , Qingyuan Wang , Desheng Chen , Dehui Qiu , Xinrong Yan , Lichao Guo , Quanchi Chen , Xiaobo Zhang  and Huangxian Ju. Lighting and Rapid Detection of the Coronavirus S Protein Using Computationally Speculated Ligand and Its Application in SARS-CoV-2 .Sensors and Actuators B: Chemical.2024,418 :136284

5. Ke Wang , Yihe Xu , Xiaoyu Xie  and Haibo Ma. Theoretical Investigation of Distal Charge Separation in a Perylenediimide Trimer .The Journal of Chemical Physics.2024,160 :16430

6. Zhangxia Wang , Xiaoyu Xie  and Haibo Ma. Simultaneous Intra- and Intermolecular Singlet Fission in Bipentacene Macrocycle Aggregates .The Journal of Physical Chemistry Letters.2024,15 (13):3523–3530

7. Changchun Ding , Xiaoyu Xie , Linjiang Chen  and Alessandro Troisi. Intuitive and Efficient Approach to Determine the Band Structure of Covalent Organic Frameworks from Their Chemical Constituents .Journal of Chemical Theory and Computation.2024,20 (3):1252-1262

8. Yuli Lei , Xiaoyu Xie , Haibo Ma  and Jing Ma. Vitality of Intralayer Vibration in hBN for Effective Long-Range Interlayer Hole Transfer across High Barriers in MoSe2/hBN/WSe2 Heterostructures .The Journal of Physical Chemistry Letters.2023,14 (49):11190–11199

9. Zhangxia Wang , Xuexiao Yang , Haibo Ma  and Xiaoyu Xie. Optimizing Through-Space Interaction for Singlet Fission by Using Macrocyclic Structures .Journal of Materials Chemistry C.2023,11 :6856-6866

10. Xiaoyu Xie  and Alessandro Troisi. Identification via Virtual Screening of Emissive Molecules with a Small Exciton–Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization .The Journal of Physical Chemistry Letters.2023,14 (17):4119–4126

11. Lei Shi , Xiaoyu Xie  and Alessandro Troisi. Rapid Calculation of Internal Conversion and Intersystem Crossing Rate for Organic Materials Discovery .The Journal of Chemical Physics.2022,157 (13):134106

12. Xiaoyu Xie  and Alessandro Troisi. Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission .Journal of Chemical Theory and Computation.2022,18 (1):394–405

13. Zhiwei Wang , Heyuan Liu , Xiaoyu Xie , Chunfeng Zhang , Rui Wang , Lan Chen , Yihe Xu , Haibo Ma , Weihai Fang , Yao Yao , Hai Sang , Xiaoyong Wang , Xiyou Li  and Min Xiao. Free-Triplet Generation with Improved Efficiency in Tetracene Oligomers through Spatially Separated Triplet Pair States .Nature Chemistry.2021,13 :559–567

14. Xiaoyu Xie , Chunfeng Zhang  and Haibo Ma. Charge Transfer via Deep Hole in the J51/N2200 Blend .The Journal of Chemical Physics.2020,153 (5):054705

15. Xiaoyu Xie , Yuyang Liu , Yao Yao , Ulrich Schollwöck , Chungen Liu  and Haibo Ma. The Time-Dependent Density Matrix Renormalization Group Quantum Dynamics for Realistic Chemical Systems .The Journal of Chemical Physics.2019,151 (22):224101

16. Xiaobo Zhang , Weiwei Chen , Xiaoyu Xie , Yuyi Li , Desheng Chen , Zhicong Chao , Chenghui Liu , Haibo Ma , Ying Liu  and Huangxian Ju. Boosting Luminance Energy Transfer Efficiency in Upconversion Nanoparticles with an Energy Concentrated Zone .Angewandte Chemie.2019,131 (35):12245-12250

17. Xiaoyu Xie , Alejandro Santana-Bonilla , Weihai Fang , Chungen Liu , Alessandro Troisi  and Haibo Ma. An Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals .Journal of Chemical Theory and Computation.2019,15 (6):3721–3729

18. Xiaoyu Xie , Alejandro Santana-Bonilla  and Alessandro Troisi. Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles .Journal of Chemical Theory and Computation.2018,14 (7):3752–3762

19. Xiaoyu Xie  and Haibo Ma. Opposite Anisotropy Effects of Singlet and Triplet Exciton Diffusion in Tetracene Crystal .ChemistryOpen.2016,5 (3):201-205

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