Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-11434
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
metadata.ubs.publikation.typ: Abschlussarbeit (Master)
metadata.ubs.publikation.seiten: 43
URI: http://elib.uni-stuttgart.de/handle/11682/11451
http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114517
http://dx.doi.org/10.18419/opus-11434
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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