𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of hydrogen related defect in ZrO2: Consequences on dry and aqueous oxidation

✍ Scribed by B. Malki; O. Le Bacq; A. Pasturel


Book ID
113731735
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
744 KB
Volume
416
Category
Article
ISSN
0022-3115

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Ab initio study of the effect of hydroge
✍ Karthik Ravichandran; Wolfgang Windl πŸ“‚ Article πŸ“… 2005 πŸ› Elsevier Science 🌐 English βš– 135 KB

The previously suggested segregation model for arsenic at Si/SiO 2 interfaces based on a combined trapping/pairing model [J. Dabrowski, H.-J. Müssig, V. Zavodinsky, R. Baierle, M.J. Caldas, Phys. Rev. B 65 ( 2002) 245305] requires high binding energies for interface vacancies, which our results of ∼

Ab initio and DFT computational studies
✍ Heidar Raissi; Mehdi Yoosefian; Fariba Mollania; Farzaneh Farzad; Ali Reza Nowro πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 528 KB

The intramolecular hydrogen bonding in 3-amino 2-iminomethyl acryl aldehyde (AIA) has been studied by ab initio and DFT calculations. All possible conformers of the two tautomeric structures of the respective compound were fully optimized at HF, MP2 and B3LYP levels with 6-311++G ⁄⁄ basis set. From