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http://dx.doi.org/10.18419/opus-11434
Autor(en): | Mishra, Pooja |
Titel: | Predicting instantaneous decay rates at the transition state using neural networks and investigating their usefulness for the reaction rates of arbitrary ensembles |
Erscheinungsdatum: | 2021 |
Dokumentart: | Abschlussarbeit (Master) |
Seiten: | 43 |
URI: | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114517 http://elib.uni-stuttgart.de/handle/11682/11451 http://dx.doi.org/10.18419/opus-11434 |
Zusammenfassung: | 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. |
Enthalten in den Sammlungen: | 08 Fakultät Mathematik und Physik |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
---|---|---|---|---|
MScPoojaMishra.pdf | Master's Thesis | 2,77 MB | Adobe PDF | Öffnen/Anzeigen |
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