Global ETD Search
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Showing 1 to 3 of 3 for “"Transition State Search"”.
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Sampling Configurational Energy Landscapes
… between them which can be used to identify the transition states between the pair which is a key limiting step in discrete path sampling. The efficiency of the transition state search is strongly dependent on the quality of the initial interpolation and so the alignment methods used. In this …
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Towards Automated Reaction Kinetics with Message Passing Neural Networks
… of automated kinetic parameter calculation, transition state search is a key bottleneck, this thesis first devises a method to generate transition state geometries with deep learning. The new method achieves improvements in both accuracy and speed compared to existing alternatives. This …
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Predicting Transitions in Fischer-Tropsch Reactors
… gas-to-liquid processes, it is catalysed on a transition metal surface, and the lifetime of the catalyst bed largely dictates the process’s economic viability. Predictive computational models can shed light on the mechanisms driving catalyst deactivation. This work focuses particularly on …