Density functional theory applied to metallic nanoparticles
This thesis will focus on DFT for calculations of large metallic nanoparticles. It will show new algorithms that were developed for reduced scaling DFT methods for metals; the testing, verification and design of new descriptors for predicting the catalytic activity of metallic nanoparticles; applica...
| Main Author: | |
|---|---|
| Other Authors: | |
| Published: |
University of Southampton
2018
|
| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.736768 |