许海 - 吉林大学 - 化学学院

研究领域

主要从事有机/聚合物光电性质的分子模拟和量化计算等方面的理论研究。通过对已合成出来的光电材料的模拟计算找出材料的结构与其光电性能的联系及适合此类材料理论研究的分子模拟和量化计算方法，并从此联系入手设计高效率、高亮度、长寿命的新型光电材料。

近期论文

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H. Xu, B. Yang, F. He, Z. Q. Xie, L. L. Tian, X. D. Liu, J. S. Yu, Y. G. Ma, "Theoretical Studies on Ground State Structure, Electronic Energy Level and Absorption Spectra of PPV Oligomers with Biphenyl Bridge", Chem. J. Chinese University [J], 2006, 27: 510-514. H. Xu, F. He, B. Yang, H. Y. Zhang, S. J. Liu, X. Gu, D. D. Liu, X. D. Liu, J. S. Yu, Y. G. Ma, " Ground, Excited Structures and Photoelectronic Properties of Poly(p-phenylenevinylene) Oligomers with Biphenyl Bridge", Acta Phys. -Chim. Sin. [J], 2009, 25: 869-875. F. He, H. Xu, B. Yang, Y. Duan, L. L. Tian, K. K. Huang, Y. G. Ma, S. Y. Liu, S. H. Feng, J. C. Shen, "Oligomeric Phenylenevinylene with Cross Dipole Arrangement and Amorphous Morphology: Enhanced Solid-State Luminescence Efficiency and Electroluminescence Performance", Adv. Mater. [J], 2005, 17: 2710-2714. Y. P. Li, H. Xu, L. Y. Wu, F. He, F. Z. Sheng, L. L. Liu, B. Yang, Y. G. Ma, "NMR Signal Assignment of cis/trans-Conformational Segments in MEH-CN-PPV", Journal of Polymer Science: Part B: Polymer Physics [J], 2008, 46: 1105-1113. B. Yang, X. D. Liu, H. Xu, Y. Zheng, P. Lu, J. S. Yu, Y. G. Ma, J. K. Feng, "Effect of Connecting form of Repeat Unit in Polyphenylene Derivatives Conjugated Polymers on Band Gap", Acta Phys. -Chim. Sin. [J], 2006, 22: 962-966. B.Yang, S. K. Kim, H. Xu, Y. II Park, H. Y. Zhang, C. Gu, F. Z. Shen, C. L. Wang, D. D. Liu, X. D. Liu, M. Hanif, S. Tang, W. J. Li, F. Li, J. C. Shen, J. W. Park, Y. G. Ma, "The Origin of the Improved Efficiency and Stability of Triphenylamine-Substituted Anthracene Derivatives for OLEDs: a Theoretical Investigation", ChemPhysChem [J], 2008, 9: 2601-2609. B. Yang, H. Q. Zhang, H. Xu, Y. Zheng, J. S. Yu, Y. G. Ma, J. C. Shen, "A Theoretical Investigation of Conformation and Electronic Structure of Poly(m-phenylene) and Its Derivatives", Acta Phys. -Chim. Sin. [J], 2004, 20: 1476-1480. L. L. Tian, F. He, H. Y. Zhang, H. Xu, B. Yang, C. Y. Wang, P. Lu, M. Hanif, F. Li, Y. G. Ma, J. C. Shen, "Thermal Cycloaddition Facilitated by Orthogonal π–π Organization through Conformational Transfer in a Swivel-Cruciform Oligo(phenylenevinylene)", Angew. Chem. Int. Ed. [J], 2007, 46: 3245-3248. F. He, L. L. Tian, X. D. Tian, H. Xu, Y. H. Wang, W. J. Xie, M. Hanif, J. C. Xia, F. Z. Shen, B. Yang, F. Li, Y. G. Ma, Y. Q. Yang, J. C. Shen, "Diphenylamine-Substituted Cruciform Oligo(phenylenevinylene)s: Enhanced One- and Two-Photon Excited Fluorescence in the Solid State", Adv. Funct. Mater. [J], 2007, 17: 1551-1557. S. J. Liu, F. He, H. Wang, H. Xu, C. Y. Wang, F. Li, Y. G. Ma, "Cruciform DPVBi: Synthesis, Morphology, Optical and Electroluminescent Properties", J. Mater. Chem. [J], 2008, 18: 4802-4807. B. Yang, Z. Q. Xie, H. Y. Zhang, H. Xu, M. Hanif, X. Gu, F. He, J. S. Yu, Y. G. Ma, J. C. Shen, X. D. Liu, J. K. Feng, "Theoretical Study of 2,5-Diphenyl-1,4-distyrylbenzene (A Model Compound of PPV): A Comparison of the Electronic Structure and Photophysical Properties of cis- and trans-Isomers", Chemical Physics [J], 2008, 345: 23-31. X. Gu, T. Fei, H. Y. Zhang, H. Xu, B. Yang, Y. G. Ma, X. D. Liu, "Theoretical Studies of Blue-Emitting Iridium Complexes with Different Ancillary Ligands", J. Phys. Chem. A [J], 2008, 112, 8387-8393. B. Yang, L. L. Tian, H. Y. Zhang, W. Zhang, H. Xu, Z. Q. Xie, P. Lu, M. Zhang, J. S. Yu, D. Lu, Y. G. Ma, J. C. Shen, "Nature of Zinc(II)-Induced Ionochromic Effect of Bipyridine-Containing Conjugated Polymers: an Electrostatic Interaction Mechanism", J. Phys. Chem. B [J], 2006, 110: 16846-16851. X. D. Liu, A. M. Ren, J. K. Feng, L. Yang, H. Xu, M. M. Shi, C. C. Sun, "Quantum Chemical Investigation for Electronic Structure and Spectrum of F-Subtituted Alq3 Derivatives", Chem. J. Chinese University [J], 2006, 27: 2156-2159 F. He, Y. H. Zhou, S. J. Liu, L. L. Tian, H. Xu, H. Y. Zhang, B. Yang, Q. F. Dong, W. J. Tian, Y. G. Ma J. C. Shen, "Cruciform Oligo(phenylenevinylene) with a Bipyridine Bridge: Synthesis, Its Rhenium(I) Complex and Photovoltaic Properties", Chem. Commun. [J], 2008: 3912-3914. X. D. Liu, J. K. Feng, A. M. Ren, B. Yang, H. Xu, "Theoretical Investigation for the Electronic Structure and Electronic Spectrum of F-Substituted Pt(II) Complexes", Chem. J. Chinese University [J], 2008, 29: 600-604. Y. P. Li, F. Li, H. Y. Zhang, Z. Q. Xie, W. J. Xie, H. Xu, B. Li, F. Z. Shen, L. Ye, M. Hanif, D. G. Ma and Y. G. Ma, "Tight Intermolecular Packing through Supramolecular Interactions in Crystals of Cyano Substituted Oligo(para-phenylenevinylene): A Key Factor for Aggregation-Induced Emission", Chem. Commun. [J], 2007: 231-233. Z. Q. Xie, B. Yang, F. Li, G. Cheng, L. L. Liu, G. D. Yang, H. Xu, L. Ye, M. Hanif, S. Y. Liu, D. G. Ma, Y. G. Ma, "Cross Dipole Stacking in the Crystal of Distyrylbenzene Derivative: the Approach toward High Solid-State Luminescence Efficiency", J. Am. Chem. Soc. [J], 2005, 127: 14152-14153. H. P. Xu, J. Z. Sun, A. J. Qin, J. L. Hua, Z. Li, Y. Q. Dong, H. Xu, W. Z. Yuan, Y. G. Ma, M. Wang, B. Z. Tang, "Functional Perovskite Hybrid of Polyacetylene Ammonium and Lead Bromide: Synthesis, Light Emission, and Fluorescence Imagining", J. Phys. Chem. B [J], 2006, 110: 21701-21709. Y. Zheng, B. Yang, H. Q. Zhang, P. Lu, F. Z. Shen, L. L. Liu, H. Xu, G. D. Yang Y. G. Ma, "Poly(rneta-phenylene) Derivative with Rigid Twisted Biphenyl Units in Backbone : Synthesis, Structural Characterization, Photophysical Properties and Electroluminescence", Chem. Res. Chinese U. [J], 2007, 23: 720-725.