Theses most similar to AB initio theoretical studies of transition-metal, molecular, and photonic band-gap materials (Rappe, Andrew Marshall; 1992) read it
- Advisor: F. Albert Cotton
- Department of Chemistry
Density functional theory study of the conductivity of the biphenalenyl radical dimer
Lu, Aiyan (2007)
- 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
Molecular structure and spectroscopy of minor chemical compounds in the atmospheres of Jupiter and Venus.
Pines, Ira Robert (1971)
- Advisor: John Simpson Lewis
- Department of Earth, Atmospheric, and Planetary Sciences
Electronic structures of iron and manganese oxides with applications to their mineralogy
Sherman, David Michael (1984)
- Advisor: Roger G. Burns
- Department of Earth, Atmospheric, and Planetary Sciences
Theoretical investigation of solar energy conversion and water oxidation catalysis
Wang, Lee-Ping (2011)
- Advisor: Troy Van Voorhis
- Department of Chemistry
Assessment of the accuracy of DFT (Density Functional Theory) for the photochromic behavior of dihydroazulene (DHA)
Ramachandran, Arathi (2012)
- Advisor: Jeffrey C. Grossman
- Department of Materials Science and Engineering
- Advisor: Alexie Kolpak
- Department of Mechanical Engineering
Understanding and designing carbon-based thermoelectric materials with atomic-scale simulations
Kim, Jeong Yun (2015)
- Advisor: Jeffrey C. Grossman
- Department of Materials Science and Engineering
Interfaces in carbon materials : experiment and atomistic simulation
Yoon, Chong S. (Chong Seung) (1995)
- Advisor: Janez Megusar
- Department of Materials Science and Engineering