CV of Xiaoyu Xie (email: xiaoyuxie@sdu.edu.cn)
Education
09/2010-06/2014 |
B.Sc., Science, School of Chemistry and Chemical Engineering, Nanjing University, China |
01/2017-12/2017 |
Visiting academic in Prof. Alessandro Troisi’s group, University of Warwick, UK |
02/2019-04/2019 |
Visiting academic in Prof. Ulrich Schollwöck’s group, Ludwig-Maximilians-Universität München, Germany |
09/2014-12/2019 |
PhD student supervised by Prof. Chungen Liu and Prof. Haibo Ma, School of Chemistry and Chemical Engineering, Nanjing University, China |
Employment
03/2020-08/2023 |
Post-doctoral research associate (Prof. Alessandro Troisi’s group), Department of Chemistry, University of Liverpool, UK |
02/2024-now |
Researcher, School of Chemistry and Chemical Engineering, Shandong University, China |
Research interests
1.Electron structure and exciton-phonon structure of multi-excitons in organic and inorganic solids
2.Time-dependent density matrix renormalization group and other quantum dynamics approach
3.Quantum dynamics applications for investigation of optoelectronic processes in organic photovoltaics
Publications in peer-reviewed journals
[1].C. Ding#, X. Xie#, L. Chen, A. Troisi, Intuitive and Efficient Approach to Determine the Band Structure of Covalent Organic Frameworks from Their Chemical Constituents. J. Chem. Theory Comput. 2024, 20, 1252-1262.
[2].Y. Lei, X. Xie*, H. Ma*, J. Ma*, Vitality of Intralayer Vibration in hBN for Effective Long-Range Interlayer Hole Transfer across High Barriers in MoSe2/hBN/WSe2 Heterostructures. J. Phys. Chem. Lett. 2023, 14, 11190–11199.
[3].Ö. H. Omar, X. Xie, A. Troisi, D. Padula, Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening. J. Am. Chem. Soc. 2023, 145, 19790–19799.
[4].Z. Wang, X. Yang, H. Ma*, X. Xie*, Optimizing Through-Space Interaction for Singlet Fission by Using Macrocyclic Structures. J. Mater. Chem. C, 2023, 11, 21.
[5].X. Xie, A. Troisi, Identification via Virtual Screening of Emissive Molecules with a Small Exciton–Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization. J. Phys. Chem. Lett. 2023, 14, 4119-4126.
[6].L. Shi#, X. Xie#, A. Troisi, Rapid Calculation of Internal Conversion and Intersystem Crossing Rate for Organic Materials Discovery. J. Chem. Phys. 2022, 157, 134106.
[7].Y. Xu, Z. Xie, X. Xie, U. Schollwöck, H. Ma, Stochastic Adaptive Single-Site Time-Dependent Variational Principle. JACS Au, 2022, 2, 335-340.
[8].X. Xie, A. Troisi, Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission. J. Chem. Theory Comput. 2022, 18, 394.
[9].C. Li, Y. Lei, H. Li, M. Ni, D. Yang, X. Xie, Y. Wang, H. Ma, W. Xu, X. Xia, Suppressing Non‐Radiative Relaxation through Single‐Atom Metal Modification for Enhanced Fluorescence Efficiency in Molybdenum Disulfide Quantum Dots. Angew. Chem. Int. Ed. 2022, 61, e202207300.
[10].Z. Wang#, H. Liu#, X. Xie#, C. Zhang, R Wang, L. Chen, Y. Xu, H. Ma, W. Fang, Y. Yao, H. Sang, X. Wang, X. Li, M. Xiao, Free-Triplet Generation with Improved Efficiency in Tetracene Oligomers through Spatially Separated Triplet Pair States. Nat. Chem. 2021, 13, 559–567.
[11].X. Zhang, W. Chen, X. Xie, Y. Zhang, Z. Chao, H. Ma, Y. Liu, H. Ju, Energy Pumping by Surface Collectors on Upconversion Nanoparticles for Extended Transfer and Efficient Self-Evaluable Photodynamic Therapy. CCS Chem. 2021, 3, 1510–1521.
[12].X. Xie, C. Zhang, H. Ma, Charge Transfer via Deep Hole in the J51/N2200 Blend. J. Chem. Phys. 2020, 153, 054705.
[13].L. Xiao, Z. Wang, C. Zhang, X. Xie, H. Ma, Q. Peng, Z. An, X. Wang, Z. Shuai, M. Xiao, Long Persistent Luminescence Enabled by Dissociation of Triplet Intermediate States in an Organic Guest/Host System. J. Phys. Chem. Lett. 2020, 11, 3582-3588.
[14].X. Xie, Y. Liu, Y. Yao, U. Schollwöck, C. Liu, H. Ma, The Time-Dependent Density Matrix Renormalization Group Quantum Dynamics for Realistic Chemical Systems. J. Chem. Phys. 2019, 151, 224101.
[15].W. Li, J. Zhou, S. Cai, Z. Yu, J. Zhang, N. Fang, T. Li, Y. Wu, T. Chen, X. Xie, H. Ma, K. Yan, N. Dai, X. Wu, H. Zhao, Z. Wang, D. He, L. Pan, Y. Shi, P. Wang, W. Chen, K. Nagashio, X. Duan, X. Wang, Integrating High-Quality dielectrics with One-Nanometer Equivalent Oxide Thickness on Two-Dimensional Electronic Devices. Nat. Electron. 2019, 2, 563.
[16].X. Zhang#, W. Chen#, X. Xie#, Y. Li, D. Chen, Z. Chao, C. Liu, H. Ma, Y. Liu, H. Ju, Boosting Luminance Energy Transfer Efficiency in Upconversion Nanoparticles with an Energy Concentrated Zone. Angew. Chem. Int. Ed. 2019, 58, 12117.
[17].X. Xie, A. Santana-Bonilla, W. Fang, C. Liu, A. Troisi, H. Ma, An Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals. J. Chem. Theory Comput. 2019, 15, 3721.
[18].T. Nematiaram, S. Ciuchi, X. Xie, S. Fratini, A. Troisi, Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory. J. Phys. Chem. C, 2019, 123, 6989.
[19].R. Wang, Y. Yao, C. Zhang, Y. Zhang, H. Bin, L. Xue, Z. Zhang, X. Xie, H. Ma, X. Wang, Y. Li, M. Xiao, Ultrafast Hole Transfer Mediated by Polaron Pairs in All-Polymer Photovoltaic Blends. Nat. Commun. 2019, 10, 398.
[20].T. F. Harrelson, V. Dantanarayana, X. Xie, C. Koshnick, D. Nai, R. Fair, S. A. Nuñez, A. K. Thomas, T. L. Murrey, M. A. Hickner, J. K. Grey, J. E. Anthony, E. D. Gomez, A. Troisi, R. Fallera, A. J. Moulé, Direct Probe of the Nuclear Modes Limiting Charge Mobility in Molecular Semiconductors. Mater. Horiz. 2019, 6, 182.
[21].X. Xie, A. Santana-Bonilla, A. Troisi, Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles. J. Chem. Theory Comput. 2018, 14, 3752.
[22].W. Wang, X. Sun, J. Qu, X. Xie, Z.-H. Qi, D. Hong, S. Jing, D. Zheng, Y. Tian, H. Ma, S. Yu, J. Ma, Aggregation-Induced Visible Light Absorption Makes Reactant 1,2-Diisocyanoarenes Acting as Photosensitizer in Double Radical Isocyanide Insertions. Phys. Chem. Chem. Phys. 2017, 19, 31443.
[23].L. Cheng, Z. Qin, C. Zhang, H. Shi, K. Zhao, X. Xie, H. Ma, Theoretical Investigation of Mono-and Di-Chloro-Substitient Effects on the Insulation and Greenhouse Properties of Octafluorocyclobutane. Fron. Chem. 2016, 4, 47.
[24].Y. Yao, X. Xie, H. Ma, Ultrafast Long-Range Charge Separation in Organic Photovoltaics: Promotion by Off-Diagonal Vibronic Couplings and Entropy Increase, J. Phys. Chem. Lett. 2016, 7, 4830.
[25].C. Zhang, H. Shi, L. Cheng, K. Zhao, X. Xie, H. Ma, First principles based computational scheme for designing new SF6 replacements. IEEE Trans. Dielectr. Electr. Insul. 2016, 23, 2572-2578.
[26].X. Xie, H. Ma, Opposite Anisotropy Effects of Singlet and Triplet Exciton Diffusion in Tetracene Crystal. ChemistryOpen, 2016, 5, 201.
