This decommissioned ERA site remains active temporarily to support our final migration steps to https://ualberta.scholaris.ca, ERA's new home. All new collections and items, including Spring 2025 theses, are at that site. For assistance, please contact erahelp@ualberta.ca.
Search
Skip to Search Results- 2Computational Chemistry
- 1Adiabatic Excitation Energies
- 1Aminoalkyl Carbenes
- 1Asphaltene Model Compounds
- 1Asphaltenes
- 1Atoms in Molecules
-
Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements
DownloadFall 2015
The first section of this thesis is concerned with the computational study of excited state properties of boron-dipyrromethene (BODIPY) organic dyes using ab initio and time-dependent density functional theory (TD-DFT) methods. Through a comprehensive benchmark of TD-DFT methods against...
-
Computational Studies on the Non-Covalent Interactions of Asphaltene Model Compounds and Related Systems
DownloadFall 2023
In this thesis, the non-covalent interactions of asphaltene model compounds are explored computationally using a combination of semi-empirical methods and density functional theory. New methods and workflows are developed with which to make more accurate predictions for reduced computational...