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Theses and Dissertations
This collection contains theses and dissertations of graduate students of the University of Alberta. The collection contains a very large number of theses electronically available that were granted from 1947 to 2009, 90% of theses granted from 2009-2014, and 100% of theses granted from April 2014 to the present (as long as the theses are not under temporary embargo by agreement with the Faculty of Graduate and Postdoctoral Studies). IMPORTANT NOTE: To conduct a comprehensive search of all UofA theses granted and in University of Alberta Libraries collections, search the library catalogue at www.library.ualberta.ca - you may search by Author, Title, Keyword, or search by Department.
To retrieve all theses and dissertations associated with a specific department from the library catalogue, choose 'Advanced' and keyword search "university of alberta dept of english" OR "university of alberta department of english" (for example). Past graduates who wish to have their thesis or dissertation added to this collection can contact us at erahelp@ualberta.ca.
Items in this Collection
- 2Metadynamics
- 1Car-Parrinello Molecular Dynamics
- 1Carbonic acid
- 1Computational Chemistry
- 1Cpmd
- 1Long-Short Term Memory
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Insights into the reactivity of H2CO3 and its derivatives in bulk water, water clusters, and at the air/water interface: Ab initio molecular dynamics and metadynamics studies
DownloadFall 2014
H2CO3 can decompose into CO2 in water either via the water route (H2CO3 ↔ CO2+H2O ) or the hydroxide route (H2CO3 + H2O ↔ CO2+OH−+H3O+). The water route reactions play a fundamental role in the global carbon cycle, and the hydroxide route reactions play an important role in the regulation of...
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Spring 2024
Despite recent advancements in molecular dynamics (MD) methods, the computational costs of \emph{ab initio} molecular dynamics simulations for explicit solvation systems are still too significant. If accuracy is to be left uncompromised, new methods must be employed to reduce computational...