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Authors: Mishra, Pooja
Title: Predicting instantaneous decay rates at the transition state using neural networks and investigating their usefulness for the reaction rates of arbitrary ensembles
Issue Date: 2021 Abschlussarbeit (Master) 43
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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