Methods for calculating chemical properties in the condensed phase
With advancements in computer technology and processing power, the ability to examine chemical systems using theory continues to be more practicable. Using ab initio methods, such as density functional theory, we are now able to routinely simulate hundreds of atoms. This system size allows us to di...
| Main Author: | |
|---|---|
| Format: | Others |
| Language: | English |
| Published: |
2011
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/2152/ETD-UT-2010-12-2179 |