RESUMO
B3LYP, PBE, M06-2X, B2PLYP, BN2PLYP-D, ωB97X-D, and MP2 levels of theory, in combination with the 6-311++G(d,p) and cc-pVTZ basis sets were comprehensively assessed for their ability to reproduce experimental FOX-7 structural and detonation data. ωB97X-D/cc-pVTZ, B3LYP/cc-pVTZ, and M06-2X/cc-pVTZ provided highly accurate optimized structure predictions. M06-2X/cc-pVTZ and ωB97X-D/cc-pVTZ reproduced experimentally determined detonation properties (detonation velocity and detonation pressure) with high accuracy. The results of this study demonstrate that more accurate structure calculation levels provide more reliable detonation property predictions. Moreover, the results show that detonation property prediction is largely dependent on the calculation level. This investigation demonstrates that using a wide range of calculation levels enables the reliable prediction and modeling of novel types of HEDMs.
RESUMO
OBJECTIVE: This study aims to examine whether care management has an effect on adherence to depression treatment in a psychiatric clinic in Korea. METHODS: Fifty-seven patients with depression aged 60 years or over participated in the study. They were all low-income patients screened in the community and treated in a psychiatric clinic. The study design was a double-blind randomized controlled trial. The patients were randomly assigned to intervention (n = 29) or usual care (n = 28) groups. Intervention patients received depression care management for 6 months. Primary endpoint was an increase in remission rate as assessed using the 17-item Hamilton Depression Rating Scale score at 6 months. Secondary endpoints included improvement in treatment adherence, improvement in health-related quality of life, and a reduction in feelings of hopelessness. RESULTS: Patients in the care management intervention group showed a higher remission rate than those in the usual care group (55% vs. 29%, p = 0.0421). Intervention patients were significantly more likely to adhere to the treatment (59% vs. 18%, p = 0.0016). The hopelessness score at the 6-month assessment was significantly lower in the intervention group than the usual care group (23.5 vs. 25.7, p = 0.0443). However, there was not a significant group difference in the quality of life. CONCLUSIONS: We found that care management not only contributed to reducing depressive symptoms in geriatric patients suffering from depression but also increased the treatment adherence rate, which in turn increased the remission rate. Care management intervention is both feasible and effective in psychiatric clinics in Korea.