We suggest a new contraction of the basis sets associated with the Hay-Wadt relativistic effective core potentials (RECPs) for the main group and transition metal atoms. These bases are more suitable for density functional theory investigations than the previous 'double-ζ' contractions based upon Hartree-Fock atomic results. The original Hay-Wadt primitives are now contracted [5s5p3d], [4s4p3d], and [4s4p3d] for the first, second, and third transition series, respectively, and denoted as LANL2TZ basis sets. For the main group atoms, we advocate using a completely uncontracted basis denoted LANL08. While modestly extending the size of the basis, the resulting sets should be suitable for both DFT and wave function based approaches. The valence bases for the transition metal atoms can be supplemented with the polarization functions determined by Frenking.

Density Functional calculations have been performed to calculate the one-electron oxidation potential for ferrocene and the redox couples for a series of small transition metal compounds of the first-, second-, and third-row elements. The solvation effects are incorporated via a self-consistent reaction field (SCRF), using the polarized continuum model (PCM). From our study of seven different density functionals combined with three different basis sets for ferrocene, we find that no density functional method can reproduce the redox trends from experiment when referencing our results to the experimental absolute standard hydrogen electrode (SHE) potential. In addition, including additional necessary assumptions such as solvation effects does not lead to any conclusion regarding the appropriate functional. However, we propose that if one references their transition metal compounds results to the calculated absolute half-cell potential of ferrocene, they can circumvent the additional assumptions necessary to predict a redox couple. Upon employing this method on several organometallic and inorganic complexes, we obtained very good correlation between calculated and experimental values (R(2) = 0.97), making it possible to predict trends with a high level of confidence. The hybrid functional B3LYP systematically underestimates the redox potential; however, the linear correlation between DFT and experiment is good (R(2) = 0.96) when including a baseline shift. This protocol is a powerful tool that allows theoretical chemists to predict the redox potential in solution of several transition metal complexes a priori and aids in the rational design of redox-active catalysts.

Spontaneous permanent DA closure occurs in >34% of ELBW neonates and is predicted by variables related to maturation, for example, EGA and an absence of HMD, whereas indomethacin failure could not be predicated.

Objective-To assess health-related quality of life (HRQOL) in children and adolescents with sickle cell disease (SCD).Design, Setting, and Participants-The PedsQL™ 4.0 Generic Scales, a multidimensional self-report instrument that has been shown to be valid and reliable for use in children and adolescents with chronic illness, consists of 23 items that assess physical, emotional, social, and school functioning. Questionnaires were administered to 124 children and adolescents (aged 8-18 years, child self-report) with SCD (100 sickle cell anemia [SS], 24 sickle beta zero thalassemia [Sβ 0 thal]) and their parents (parent-proxy report). Summary scores for children's and parents' ratings of overall HRQOL and psychosocial health and subscale scores for physical, emotional, social, and school functioning were compared to published data for healthy children. Both summary and subscale scores for children with SCD were also compared to those of their parents.Results-Children with SCD and their parents rated overall HRQOL and all sub-domains of HRQOL lower than ratings of healthy children and their parents (p < .001). Children with SCD rated their own HRQOL significantly better than their parents for overall HRQOL and all subdomains (p <.001) except emotional functioning (p = .06).Conclusions-Children with SCD and their parents perceived overall HRQOL and all HRQOL sub-domains to be lower than scores reported in healthy children. Therefore, successful therapeutic efforts to improve HRQOL could represent important advances in the health of children with SCD. KeywordsQuality of Life; Health Related Quality of Life; Sickle Cell Disease; Chronic Illness; Children and Adolescents None of the authors report any financial interest or potential conflicts of interest.Publisher's Disclaimer: This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Sickle cell disease (SCD) is one of the most common genetic disorders affecting 1 in every 500 African-American births and 1 in 1000 to 1400 Hispanic-American births in the United States (Human Genome Project, 2005). Children and adolescents with SCD may require hospitalization for acute complications such as painful episodes, acute chest syndrome, splenic sequestration, infection, stroke, aplastic crisis, and priapism. Common chronic complications of SCD include also pigment gallstones, delayed growth and development, avascular necrosis, pulmonary hypertension, and renal disease. Management of these complications may require hospitalization or treatment at home, in an ambulatory setting, or in the emergency department (ED), thus affecting attendance at school and normal p...

Background Influenza virus and respiratory syncytial virus (RSV) are among the most common viruses causing infections of the lower respiratory tract in young children. Although there are important differences in the immunopathogenesis of these 2 viral pathogens, little is known about how they affect antigen-presenting cells in children with acute infections. Methods To characterize the immune cells that are mobilized to the respiratory tract by influenza virus and RSV, we analyzed nasal wash and blood samples obtained from children hospitalized with acute respiratory infections. Results Influenza virus and RSV mobilize immune cells, including myeloid dendritic cells (mDCs) and plasma-cytoid dendritic cells (pDCs), to the nasal mucosa. Patients with influenza virus infection had greater numbers of mDCs, pDCs, and monocytes in nasal wash samples than did patients with RSV infection. The frequencies of respiratory tract and blood T cell subsets were not affected by infection with influenza virus or RSV. Monocyte chemoattractant protein–1 concentrations in nasal wash samples were significantly increased in patients with influenza virus infection but not in those with RSV infection. RANTES (regulated on activation, normally T cell expressed and secreted) concentrations were increased only in the blood of patients with influenza virus infection. Conclusions Infection with influenza virus or RSV mobilizes antigen-presenting cells to the respiratory tract. The differences in antigen-presenting cell numbers and cytokine concentrations suggest that there are distinctive, early immune responses to these 2 viruses.