Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-11434
|Title:||Predicting instantaneous decay rates at the transition state using neural networks and investigating their usefulness for the reaction rates of arbitrary ensembles|
|Abstract:||In this thesis we are going to discuss the TST (chapter 2 will discuss it). Briefly explaining the NHIM and the instantaneous decay rates. The main topic of discussion is the neural networks, as discussed in chapter 3 and their emerging usage in the market. We will build our own neural network to predict the time-dependent instantaneous decay rates of a chemical reaction from random samples at the position and velocity coordinates on the NHIM. Also we are going to discuss the prediction of neural networks taking coordinates of a trajectory as the initial conditions. And eventually we will investigate on the usefulness for the reaction rates of arbitrary ensembles by predicting the time-dependent instantaneous rates of trajectories near the NHIM.|
|Appears in Collections:||08 Fakultät Mathematik und Physik|
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|MScPoojaMishra.pdf||Master's Thesis||2,77 MB||Adobe PDF||View/Open|
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