溶液化学反应的分子模拟研究

来源 :第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con | 被引量 : 0次 | 上传用户：liaonianyou

【摘要】

：

混合量子力学/经典力学计算是研究凝聚相化学反应的一个有效工具,其应用由简单模型系统扩展到生物分子和复合材料体系,甚至逐渐被应用于更为复杂与真实的体系.但是溶液化学反应的理论研究需要有效处理这类体系在结构和动力学上具有的多样性和多尺度特点,这些体系与化学性质相关的动力学行为涵盖从飞秒到秒、分钟、甚至更长的时间尺度.传统分子模拟研究在凝聚相体系化学反应等问题的研究中目前仍然存在较大的局限性.

【作者】

：

高毅勤

【机构】

：

北京大学化学与分子工程学院,动态生物成像中心,北京市海淀区,100871

【出处】

：

第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con

【发表日期】

：

2014年8期

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溶液化学反应的分子模拟研究

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