Browsing Science (Faculty of) by Subject "potential energy surface"
Now showing items 1-3 of 3
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Augmenting Basin-Hopping With Techniques From Unsupervised Machine Learning: Applications in Spectroscopy and Ion Mobility
(Frontiers, 2019-08-07)Evolutionary algorithms such as the basin-hopping (BH) algorithm have proven to be useful for difficult non-linear optimization problems with multiple modalities and variables. Applications of these algorithms range from ... -
Exploring the Structures and Properties of Cationic Aromatic Clusters
(University of Waterloo, 2020-12-02)In this thesis, the structures and properties of protonated aromatic clusters have been investigated. The aromaticity of the phenyl ring can be influenced by the substituents. Electron withdrawing groups (EWGs) can reduce ... -
Path integral ground state approaches for the study of weakly bound clusters and confined molecules
(University of Waterloo, 2018-09-21)This thesis presents the study of weakly bound clusters in the ground state (or the zero-temperature limit) using path integral molecular dynamics. Specifically, we look individually at the quantum properties of small ...