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Table of Content ·  2018 (No.10)

  1. Molecular Simulations in Materials Science SUN HuaiSUN Huai
  2. 简单的配体改变调控钌配合物催化还原CO2的活性:硼基配体的对位效应和Ru—H键的性质 刘甜黎军刘维佳朱育丹陆小华LIU TianLI JunLIU WeijiaZHU YudanLU Xiaohua
  3. Efficient Calculation of Absorption Spectra in Solution:Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules XUE BaiCHEN TiannanSIEPMANN J.IljaXUE BaiCHEN TiannanSIEPMANN J.Ilja
  4. 采用优化的DFTB参数对铜(111)表面碳二聚化的分子动力学研究 殷迪邱宗仰李湃李震宇YIN DiQIU ZongyangLI PaiLI Zhenyu
  5. Microscopic Investigation of Ethylene Carbonate Interface:A Molecular Dynamics and Vibrational Spectroscopic Study WANG LinXIN LiangISHIYAMA TatsuyaPENG QilingYE ShenMORITA AkihiroWANG LinXIN LiangISHIYAMA TatsuyaPENG QilingYE ShenMORITA Akihiro
  6. 气体分子在二维石墨烯纳米孔中的选择性渗透特性 孙成珍白博峰SUN ChengzhenBAI Bofeng
  7. 聚合物接枝Janus纳米片形变的耗散粒子动力学研究 陆腾周永祥郭洪霞LU TengZHOU YongxiangGUO Hongxia
  8. CL-20热分解反应机理的ReaxFF分子动力学模拟 任春醒李晓霞郭力REN ChunxingLI XiaoxiaGUO Li
  9. Free Energy Change of Micelle Formation for Sodium Dodecyl Sulfate from a Dispersed State in Solution to Complete Micelles along Its Aggregation Pathways Evaluated by Chemical Species Model Combined with Molecular Dynamics Calculations YOSHII NoriyukiKOMORI MikaKAWADA ShinjiTAKABAYASHI HiroakiFUJIMOTO KazushiOKAZAKI SusumuYOSHII NoriyukiKOMORI MikaKAWADA ShinjiTAKABAYASHI HiroakiFUJIMOTO KazushiOKAZAKI Susumu
  10. 含偶氮苯主-客体复合物的光致异构化反应对结合能与几何构象的影响 柳平英刘春艳刘倩马晶LIU PingyingLIU ChunyanLIU QianMA Jing
  11. 关于副本交换分子动力学模拟复杂化学反应的研究 辛亮孙淮XIN LiangSUN Huai
  12. 信息动态

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