A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory
β Scribed by Preeti Kamakoti; David S. Sholl
- Book ID
- 103833781
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 134 KB
- Volume
- 225
- Category
- Article
- ISSN
- 0376-7388
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio and density functional theory (DFT) methods have been applied to generated geometries of chemical systems built only from nitrogen and oxygen. The results of hybrid, local, and nonlocal DFT methods were compared with ab initio HF and MP2 methods. The suitability of DFT methods for modeling
## Abstract We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and highβresolution photoemission (PES) measurement on a single crystal of UO~2~. Angleβresolved photoemission data show a slight dispersion in the __f__βorbital derived
## Abstract The p__K__a of some substituted benzoic acid were calculated using three different methods in 50% ethanol/water at 273.15 K with B3LYP/6β31G(d,p) level of calculations. The calculated p__K__as were compared with the experimental values. The quantitative structure property relationship w