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Proceedings Paper • new

Simulated Raman spectral analysis of organic molecules
Author(s): Jian Zhao; Lu Lu; Zachary Tyler; Kam Kong; Qi Lu; Jun Ren
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Paper Abstract

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.

Paper Details

Date Published: 23 February 2018
PDF: 9 pages
Proc. SPIE 10526, Physics and Simulation of Optoelectronic Devices XXVI, 105262I (23 February 2018); doi: 10.1117/12.2291176
Show Author Affiliations
Jian Zhao, Delaware State Univ. (United States)
Lu Lu, Delaware State Univ. (United States)
Zachary Tyler, Delaware State Univ. (United States)
Kam Kong, Delaware State Univ. (United States)
Qi Lu, Delaware State Univ. (United States)
Jun Ren, Delaware State Univ. (United States)


Published in SPIE Proceedings Vol. 10526:
Physics and Simulation of Optoelectronic Devices XXVI
Bernd Witzigmann; Marek Osiński; Yasuhiko Arakawa, Editor(s)

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