Theses most similar to New perspectives on ab initio calculation and physical insights gained through linkage to continuum theories (Ismail-Beigi, Sohrab, 1971-; 2000) read it
Coarse-graining and data mining approaches to the prediction of structures and their dynamics
Curtarolo, Stefano, 1969- (2003)
- Advisor: Gerbrand Ceder
- Department of Materials Science and Engineering
- Advisor: Bernhardt L. Trout
- Department of Chemical Engineering
Density functional theory study of the conductivity of the biphenalenyl radical dimer
Lu, Aiyan (2007)
- Advisor: Troy Van Voorhis
- Department of Chemistry
Charge transport, configuration interaction and Rydberg states under density functional theory
Cheng, Chiao-Lun (2008)
- Advisor: Troy Van Voorhis
- Department of Chemistry
First-principles transition-metal catalysis : efficient and accurate approaches for studying enzymatic systems
Kulik, Heather J (2009)
- Advisor: Nicola Marzari
- Department of Materials Science and Engineering
Electronic structure and quantum conductance of molecular and nano electronics
Li, Elise Yu-Tzu (2011)
- Advisor: Nicola Marzari
- Department of Chemistry
Theoretical investigation of solar energy conversion and water oxidation catalysis
Wang, Lee-Ping (2011)
- Advisor: Troy Van Voorhis
- Department of Chemistry
Applied fractionalization : quantum phases and phase transitions of strongly interacting systems
Grover, Taru (2010)
- Advisor: Senthil Todadri
- Department of Physics
Theoretical investigations of the electronic processes in organic photovoltaics
Yost, Shane Robert (2013)
- Advisor: Troy Van Voorhis
- Department of Chemistry
- Advisor: Liang Fu
- Department of Physics