易海波 - 湖南大学 - 化学化工学院

研究领域

主要研究领域(基础研究)：1)无机盐溶液的结构、特征光谱，以及包括离子液体等凝聚态的静态结构，热力学性质以及分子动力学模拟计算，以求阐明无机盐溶液化学以及一些盐化工过程中的具体问题；2)芳香性化合物富集材料表面离子改型的分子模拟计算与实验研究；3)基于团簇模型与表面薄层模型，开展溶液中金属纳米材料的自组装机理以及与光电转化相关的超功能材料的分子模拟计算研究，力求从理论角度解释与预测超分子体系的结构与特殊功能性质；4)难降解有机物的毒性与降解性能定量构效研究。

近期论文

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Li XY, Yi HB, Liu JF, et al. Long-range electron transfer in peptides: Influence of peptide conformation and side chain separation upon electron transfer element Chemical Journal of Chinese Universities-Chinese 2001, 22 (12): 2056-2060. Li XY, Yi HB, Li ZR, et al. A theoretical study of photoinduced electron transfer between tetracyanoethylene and arene Theoretical Chemistry Accounts 2002, 107 (3): 154-161. Yi HB, Li XY, Yang SY, et al. Theoretical investigation of charge transfer excitation and charge recombination in acenaphthylene-tetracyano ethylene complex International Journal of Quantum Chemistry 2003, 94 (1): 23-35. Yi HB, Duan XH, Li XY, et al. Charge-separated state and electronic coupling for photoinduced electron transfer between 9,10-dicyanoanthracene and durene Chemical Journal of Chinese Universities-Chinese 2003, 24 (8): 1438-1441. Yi HB, Duan XH, Lee JY, Li XY, Kim KS, Theoretical study of photoinduced electron transfer from tetramethylethylene to tetracyanoethylene Journal of Chemical Physics 2003,119 (17): 8854-8863. Yi HB, Li XY, Duan XH Charge transfer absorption and solvent effects in electron donor-acceptor complex Acta Chimica Sinica 2004, 62 (6): 583-586. Lee HM, Tarakeshwar P, Park J, Kołaski MR, Yoon YJ, Yi HB, Kim KS et al. Insights into the structures, energetics, and vibrations of monovalent cation-(Water)(1-6) clusters Journal of Physical Chemistry A 2004, 108 (15): 2949-2958. Singh NJ, Yi HB, Min SK, Kim KS, et al. Dissolution nature of cesium fluoride by water molecules Journal of Physical Chemistry B 2006, 110 (8): 3808-3815. Singh NJ, Olleta AC, Kumar A, Park M, Yi HB, Kim KS, et al. Study of interactions of various ionic species with solvents toward the design of receptors Theoretical Chemistry Accounts, 2006, 115 (2-3): 127-135. Yi HB, Diefenbach M, Choi YC, Lee EC, Lee HM, Hong BH, Kim KS Interactions of neutral and cationic transition metals with the redox system of hydroquinone and quinone: Theoretical characterization of the binding topologies, and implications for the formation of nanomaterials Chemistry - A European Journal,2006, 12(18): 4885-4892. Yi HB, Lee HM, Suh SB, Shin SK, Kim KS Pseudorotation-driven dynamical structure of the tropyl radical Journal of Chemical Physics 125(16): 164332 1-9 (2006). Yi HB*, Lee HM, and Kim KS Interaction of benzene with transition metal cations: Theoretical study of structures, energies, and IR spectra Journal Chemistry Theory Computation, 2009, 5, 1709–1717 (2009). Xia FF, Yi HB*, and Zeng DW Hydrates of copper dichloride in aqueous solution: A density functional theory and polarized continuum model investigation Journal of Physical Chemistry A, 2009, 113(51), 14029–14038. Xia FF, Yi HB*, and Zeng DW Hydrates of Cu2+ and CuCl+ in dilute aqueous solution: A density functional theory and polarized continuum model investigation Journal of Physical Chemistry A, 2010,114(32), 8406-8416. Yi HB*, Xia FF, Zhou QB and Zeng DW [CuCl3]− and [CuCl4]2− hydrates in concentrated aqueous solution: A density functional theory and ab Initio study Journal of Physical Chemistry A, 2011,115(32), 4416-4426. 龙杰义，易海波*，刘星楷，汪易非，基于密度泛函理论计算的多氯联苯毒性的定量结构-性质关系研究，化学学报，70(8), 949-960.