Optimized effective potential method with exact exchange and static RPA correlation

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange and the correlation energies in the random-phase approximation. The functional derivative of the correlation energy with respect to the density is obtained within a static approximation. For transition metals, it is shown that the correlation potential gives rise to a large contribution which has the opposite sign to the exchange potential. Resulting eigenvalue dispersions and the magnetic moments are very close to those of LDA's and the experiments.Comment: 12pages. 4 figure

Histopathological Change of Oral Malignant Tumour and Epithelial Dysplasia Subjected to Photodynamic Therapy

Objectives: The purpose of this study is to analyze the morphological change of cell nuclei and the change of proliferating activity of oral malignancy and epithelial dysplasia between before and after photodynamic therapy in order to predict recurrence.Material and Methods: We experienced 14 cases of oral squamous cell carcinoma, one case of verrucous carcinoma and seven cases of epithelial dysplasia treated by photodynamic therapy (PDT). The mean nuclear area (NA) and coefficient of variation of the nuclear area (NACV) of 100 nuclei per slide were calculated using computer-assisted image analysis in hematoxylin and eosin stained biopsy specimens before and after PDT. Additionally, proliferating cell nuclear antigen (PCNA) immunohistochemistry was carried out in each specimen.Results: The mean NA after PDT was significantly lower than that before PDT in the nonrecurrent group. However, there was no significant difference in mean NA before and after PDT in the recurrent group. There were no significance differences in NACV before and after PDT in either the nonrecurrent or recurrent group. Furthermore, the PCNA labelling indices of the specimens after PDT was significantly lower than that before PDT in both the nonrecurrent and the recurrent group.Conclusions: Mean nuclear area in the biopsy specimen after photodynamic therapy is likely to be a predictive marker for the recurrence of oral squamous cell carcinoma or epithelial dysplasia subjected to photodynamic therapy, while coefficient of variation of the nuclear area and proliferating cell nuclear antigen labelling indices are less helpful in predicting the recurrence of such lesions

Keggin-type molybdovanadophosphoric acids loaded on ZSM-5 zeolite as a bifunctional catalyst for oxidehydration of glycerol

Glycerol is a promising renewable feedstock for the manufacture of C3 derivatives. We investigated the one-pass oxidehydrarion of glycerol through the dehydration of glycerol into acrolein, followed by the oxidation of acrolein. A novel bifunctional catalyst for this reaction was prepared by loading the Keggin-type molybdovanadophosphoric acid H3+xPVxMo12-xO40 (x = 0–3) on ZSM-5 (MFI) zeolite (Si/Al = 45) exhibiting both dehydration and oxidation activity. H5PV2Mo10O40 and H6PV3Mo9O40 were stable and dispersed on ZSM-5 zeolite, and the acidic property of the ZSM-5 zeolite was retained. The oxidehydration of glycerol was catalyzed by H5PV2Mo10O40 loaded on the ZSM-5 zeolite with high selectivity of acrylic acid. In-situ IR analysis suggests that acrolein molecules adsorbed on H5PV2Mo10O40/ZSM-5 were converted into acrylic acid due to the inhibition of side-reactions such as polymerization and auto-condensation, which induced coke formation, compared with the other Mo and V-based oxides loaded on ZSM-5 zeolite