Browsing Master Theses & Projects by Author "Tamblyn, Isaac"
Now showing items 1-7 of 7
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Analysing atomic structure in nano-scale imagery
Nemirovsky, David M. (2017-01-01)This thesis presents methods for both detecting atoms and reconstructing single layer molecular geometry depicted within high resolution nanoscale imagery. Nanoscale imaging is a common method of analysing molecular ... -
Characterizing the potential energy surface of two dimensional and bulk materials using high dimensional neural network potentials
Maharaj, Amber (2018-08-01)Computing material properties at the ab-initio level of detail is computationally prohibitive for large systems or long timescales. As a result, such methods cannot be used to efficiently sample configuration space. Force ... -
Characterizing water-metal interfaces and machine learning potential energy surfaces
Ryczko, Kevin (2017-08-01)In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics ... -
Effect of iron content on electrodeposited Fe-MnOx catalysts for water oxidation
Selinger, Elizabeth (2018-04-01)MnOx materials are earth-abundant and known to be efficient catalysts for the water oxidation reaction (WOR). I present the exploration of an optimal method of cathodically electrodepositing MnOx catalysts on an FTO ... -
First principles calculations of transition metal complexes for artificial photosynthesis
Clendenning, Graham (2015-08-01)Nanoscale devices using transition metals have shown promise in the renewable energy context for their robustness and scalability. In artificial photosynthetic devices, light harvesting molecules drive reactions which ... -
Perpetually playing physics
Beeler, Chris (2019-08-01)Here we discuss ideas of reinforcement learning and the importance of various aspects of it. We show how reinforcement learning methods based on genetic algorithms can be used to reproduce thermodynamic cycles without prior ... -
Using machine learning methods to aid scientists in laboratory environments
Coles, Rory (2019-12-01)As machine learning gains popularity as a scientific instrument, we look to create methods to implement it as a laboratory tool for researchers. In the first of two projects, we discuss creating a real-time interference ...