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Full-Text Articles in Physics
Identification Of Streptococcus Pyogenes Using Raman Spectroscopy, Ehsan Majidi
Identification Of Streptococcus Pyogenes Using Raman Spectroscopy, Ehsan Majidi
Wayne State University Dissertations
Despite the attention that Raman Spectroscopy has gained recently in the area of pathogen identification, the spectra analyses techniques are not well developed. In most scenarios, they rely on expert intervention to detect and assign the peaks of the spectra to specific molecular vibration. Although some investigators have used machine-learning techniques to classify pathogens, these studies are usually limited to a specific application, and the generalization of these techniques is not clear. Also, a wide range of algorithms have been developed for classification problems, however, there is less insight to applying such methods on Raman spectra. Furthermore, analyzing the Raman …
Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code, Jason Richard Mick
Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code, Jason Richard Mick
Wayne State University Dissertations
In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable …