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| 1 | 势能超曲面临界点的分布结构显示文摘根据Mezey的最速下降分区方案对势能超曲面进行了详细的临界分区。同时,应用微观反应可逆性原理和拓朴几何原理给出了势能超曲面各临界分区和各类临界点的分布结构。并给出了描述势能面临界分区结构的势能拓朴图。 | 王泽新 孙镛 迟颜辉 周新红 | 1996 | 分子科学学报1996，12，4： | 0 |
| 2 | Li/Li(100)面自扩散体系的理论研究显示文摘本文应用对势方法构造了Li/Li(100)表面缺陷体系的吸附扩散相互作用模型势,考察了各种台阶、扭结、空位等表面缺陷对锂原子表面吸附扩散行为的影响.根据缺陷表面体系结合能和表面扩散活化势垒的结果,提出和分析了捕获能力和捕获网链的概念. | 张文霞 王泽新 迟颜辉 葛晓萍 | 1997 | 化学学报1997，55，12： | 0 |
| 3 | Electrical characteristics of chlorophyll-a polyvinyl alcohol photovoltaic cells显示文摘A type of photovoltaic cell was made by sandwiching micro-crystalline chlorophyll-a (chla) layer and polyvinyl alcohol (PVA) film between two semiconductive optical transparent SnO2 electrodes, such as SnO2/chla/PVA/SnO2. The cell showed a dark rectifying effect and presented photovaltaic properties on illumination, which was illustrated by the charge distribution in the cell. It was suggested that the SnO2/chla junction might be responsible for photovaltage and the chla/ PVA for the charge separation upon irradiation of visible light. The equivalent electric circuit was discussed and its e-quivalent component values were calculated. | 韩允雨 刁兆玉 李怀祥 迟颜辉 | 2000 | Chinese Journal of Chemistry2000，18，3： | 0 |
| 4 | Intermolecular Magnetic Coupling Mechanism for a New Ionic Pair Salt [Ni(bpy)3][Ni(mnt)2]2显示文摘A new ionic pair salt[Ni(bpy)3][Ni(mnt)2]2(mnt=1,2-dicyanoethane-1,2-dithiolate)has been prepared and its crystal structure was determined by X-ray crystallography at 293,200 and 100 K.In the mononuclear radical anionic complex,the nickel ion assumes a slightly distorted square-planar geometry.There is a special kind of stacking interactions at each temperature(i.e.,Model A at 293 K,Model B at 200 K and Model C at 100 K).The variable-temperature magnetic moments indicate that there is a strong anti-ferromagnetic interaction between the adjacent p-p stacking mononuclear radical anionic complexes and especially the anti-ferromagnetic coupling strength is close to the diamagnetism at 100 K.The theoretical calculations reveal for the first time that the spin densities between the short contact atoms areβstate and the anti-ferromagnetic coupling property of this crystal may be related to theβstate spin densities between the short contact atoms.The theoretical calculations further confirm that the strong anti-ferromagnetic coupling strength should be relevant to the larger spin densities on the short contact atoms and the larger overlap integrals between the short contact atoms. | 刘连栋 郑鲁沂 陈雪雪 迟颜辉 石敬民 陈德展 | 2019 | Chinese Journal of Structural Chemistry2019，38，10： | 0 |
| 5 | 多亚甲基桥连双巴比妥的合成及鉴定显示文摘在PTC条件下合成了多亚甲基桥连的双巴比妥类化合物1~3,并通过了元素分析、IR及1HNMR予以鉴定。 | 李来仲 刘庆俭 黄汝骐 夏东军 迟颜辉 王海玲 | 1997 | 合成化学1997，5，2： | 0 |
| 6 | Synthesis,Crystal Structures and Intermolecular Magnetic Coupling Mechanism of the Mononuclear Radical Complex[1-N-methyl-1,10-phenanthrolium][Ni(dmit)_2]显示文摘The mononuclear radical anionic complex [1-N-methyl-1,10-phenanthrolium][Ni(dmit)_2](dmit = 1,3-dithiole-2-thione-4,5-dithiolate) with a new countercation has been prepared and its crystal structure was determined by X-ray crystallography at 298 and 80 K. In the mononuclear radical anionic complex, the nickel ion assumes a slightly distorted square-planar geometry. There are two and three kinds of intermolecular interactions between adjacent mononuclear radical anionic complexes in the crystal at 298 and 80 K, respectively(i.e., Models A and B at 298 K; and Models C, D and E at 80 K). The variable-temperature magnetic moments indicate a strong antiferromagnetic interaction between the adjacent mononuclear radical anionic complexes, and the theoretical calculations reveal that the stronger antiferromagnetic coupling strength at lower temperature should be contributed to the larger overlap integrals between the short contact atoms. This study is the first to reveal the mechanism of stronger magnetic coupling strength at lower temperature for a mononuclear radical anionic nickel complex with dmit as the ligand. | 郑鲁沂 张程程 王赤峰 迟颜辉 陈雪雪 石敬民 钤小平 徐俊 | 2017 | Chinese Journal of Structural Chemistry2017，36，11： | 1 |
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