Simulated Raman spectral analysis of organic molecules
Simulated Raman spectral analysis of organic molecules
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有机分子的模拟拉曼光谱分析
DOI：
10.1117/12.2291176
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发表时间：
2018
期刊：
影响因子：
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通讯作者：
Witzigmann, Bernd
中科院分区：
文献类型：
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作者：
Ren, Jun;Tyler, Zachary;Kong, Kam;Lu, Qi;Zhao, Jian;Lu, Lu;Osiński, Marek;Arakawa, Yasuhiko;Witzigmann, Bernd
拉曼光谱常用于化学和生物学。由于振动信息特定于化学键，拉曼光谱提供指纹来识别样品中分子的类型。在本文中，我们在高性能集群上通过 GAMESS 和 GAUSSIAN 模拟了有机和无机材料的拉曼光谱。通过使用 MPI（消息传递接口），我们能够并行运行代码。根据我们的模拟，我们将建立一个数据库，允许搜索算法快速识别不同材料中的 N-H 和 O-H 键。
Raman spectroscopy is commonly used in chemistry and biology. As vibrational information is specific to the chemical bonds, Raman spectroscopy provides fingerprints to identify the type of molecules in the sample. In this paper, we simulate the Raman spectrum of organic and inorganic materials by GAMESS and GAUSSIAN on our high- performance cluster. By using MPI (message passing interface), we are able to run the codes in parallel. From our simulations, we will set up a database that allows search algorithms to quickly identify N-H and O-H bonds in different materials.