A theoretical study on charge transport of dithiolene nickel complexes.

Organic semiconducting materials play an important role in the fabrication of high performance organic electronic devices. In the present work, we theoretically designed a series of organic semiconductors based on nickel complexes. Their characteristics of charge transport were investigated using DFT computational approaches. Based on the computed results, all compounds designed are found to be excellent candidates for ambipolar organic semiconductors with low reorganization energies for both holes and electrons. The (I-V) characteristics and transmission spectra of materials show that the replacement of benzene rings by thiophene rings results in an increase of their HOMO and LUMO energy levels. HOMOs of compounds containing thiophene end-groups are likely dominant for their conductance, while LUMOs of compounds containing benzene end-groups mainly affect their conductance. The electron distribution in these frontier MOs is identified as the main reason which makes the conductance of the compounds in the first series higher than those in the later series.

Population based cohort study for pediatric infectious diseases research in Vietnam.

A population-based cohort study on pediatric infectious diseases was established at Khanh Hoa Province, central Vietnam in 2006, to determine the etiology and risk factors for severe pediatric infectious diseases (SPID) such as acute respiratory infection (ARI), diarrhea and dengue which are the major causes of under 5 mortality. A population census survey was conducted in Nha-Trang and Ninh-Hoa to collect demographic, social-behavioral data and disease burden on SPID. The study site covered a population of 353,525 residing in 75,826 households with 24,781 children less than 5 years. Hospital databases from two hospitals covering the region were obtained. Linking the census and hospital databases, we were able to investigate on a variety of SPID such as environmental tobacco smoking exposure and increased risked of pediatric pneumonia hospitalization, population density, water supply and risk of dengue fever and animal livestock and risk of hospitalized diarrhea. To determine incidence, viral etiology and risk factors for pediatric ARI/pneumonia, we setup a population based prospective hospitalized Pediatric ARI surveillance at Khanh Hoa General Hospital, Nha-Trang in February 2007. The study has revealed RSV, rhinovirus and influenza A as major viral pathogens, role of multiple viral infection and its interaction with bacteria in the development of pneumonia. In addition, we are also conducting a birth cohort study to investigate the incidence of congenital infection and its impact on physical-neurological development, and role of host genetic polymorphism on SPID hospitalization in Vietnam. Population mobility, high cost of regular census update and low mortality are the challenges.

Theoretical design of n-type organic semiconducting materials containing thiazole and oxazole frameworks.

The characteristics of molecular structure and charge transport of some new n-type organic semiconductors containing thiazole 1a-6a and oxazole 1b-6b frameworks and trifluoromethylphenyl as terminal groups were predicted using density functional theory (DFT) methods. The energy levels of HOMO and LUMO of these compounds are decreased when thiophene and furan units are replaced by thiazole and oxazole units, respectively. The same trend was observed when benzo[1,2-d:4,5-d']bisthiazole groups were replaced with benzo[1,2-d:4,5-d']bisthiazole-4,8-diones. The reorganization energies for electron of compounds are computed in a range of 0.21-0.37 eV, which is comparable to the value of 0.25 eV of well-known n-type semiconductors such as perfluoropentacene. Some important trends can be pointed out as follows: (i) replacing the core thiazolothiazole unit of compounds 1a and 2a by the larger core benzo[1,2-d:4,5-d']bisthiazole units of 3a and 4a decreases both reorganization energies for electron (λ(e)); (ii) the λ(e) values of compounds containing thiazole 2a, 4a, and 6a are smaller than those of compounds containing thiophene 1a, 3a, and 5a, respectively; (iii) there is no clear trend when replacing benzene rings of compounds 3a and 4a by quinone rings of 5a and 6a. The λ(e) values of 5 and 6 are only somewhat larger. The same trend is also found for compounds containing oxazole 1b-6b. The intermolecular charge transports in solid state of these compounds mainly occur among molecules in the same molecular layer, whereas intermolecular interactions between molecules in different molecular layers are very small. Generally, beside some experimentally reported molecules 1a-4a, the remaining molecules designed here are good candidates for n-type organic semiconducting materials with small reorganization energies for electron and low energy levels of LUMO.

Design of aromatic heteropolycyclics containing borole frameworks.

The heteropolycyclic compounds containing borole units were theoretically designed. The presence of electron deficient boron atoms results in full electron delocalization and remarkably affects their aromaticity. While molecules 1 and 2a exhibit antiaromaticity for inner rings and non-aromaticity for outer rings, 2b and 2c are completely aromatic.

Development of a single-tube loop-mediated isothermal amplification assay for detection of four pathogens of bacterial meningitis.

Several loop-mediated isothermal amplification (LAMP) assays have been developed to detect common causative pathogens of bacterial meningitis (BM). However, no LAMP assay is reported to detect Streptococcus agalactiae and Streptococcus suis, which are also among common pathogens of BM. Moreover, it is laborious and expensive by performing multiple reactions for each sample to detect bacterial pathogen. Thus, we aimed to design and develop a single-tube LAMP assay capable of detecting multiple bacterial species, based on the nucleotide sequences of the 16S rRNA genes of the bacteria. The nucleotide sequences of the 16S rRNA genes of main pathogens involved in BM were aligned to identify conserved regions, which were further used to design broad range specific LAMP assay primers. We successfully designed a set of broad range specific LAMP assay primers for simultaneous detection of four species including Staphylococcus aureus, Streptococcus pneumoniae, S. suis and S. agalactiae. The broad range LAMP assay was highly specific without cross-reactivity with other bacteria including Haemophilus influenzae, Neisseria meningitidis and Escherichia coli. The sensitivity of our LAMP assay was 100-1000 times higher compared with the conventional PCR assay. The bacterial species could be identified after digestion of the LAMP products with restriction endonuclease DdeI and HaeIII.

The π-conjugated P-flowers C16(PH)8 and C16(PF)8 are potential materials for organic n-type semiconductors.

Following the theme of this special issue, two new compounds, the P-flowers C(16)(PH)(8) and C(16)(PF)(8), are designed by us and subsequently characterized by quantum chemical computations. Their geometries and infrared signatures are analyzed and compared to those of the well-known sulflower C(16)S(8). Their electronic structure and aromaticity are examined using the electron localization function (ELF) and also by the total and partial densities of state (DOS). Both C(16)(PF)(6) and C(16)(PH)(8) molecules exhibit small energy barrier of electron injection (Φ(e) = 0.33 eV for the gold electrode for the former, and Φ(e) = 0.1 eV for the calcium electrode for the latter), remarkably low reorganization energy and high rate of electron hopping. Thus, both theoretically designed P-flower molecules are predicted to be excellent candidates for organic n-type semiconductors.

Fine-scale population structure of Accumulibacter phosphatis in enhanced biological phosphorus removal sludge.

To investigate the diversities of Accumulibacter phosphatis and its polyhydroxyalkanoate (PHA) synthase gene (phaC) in enhanced biological phosphorus removal (EBPR) sludge, an acetate-fed sequencing batch reactor was operated. Analysis of microbial communities using fluorescence in situ hybridization and 16S rRNA gene clone libraries showed that the population of Accumulibacter phosphatis in the EBPR sludge comprised more than 50% of total bacteria, and was clearly divided into two subgroups with about 97.5% sequence identity of the 16S rRNA genes. PAO phaC primers targeting the phaC genes of Accumulibacter phosphatis were designed and applied to retrieve fragments of putative phaC homologs of Accumulibacter phosphatis from EBPR sludge. PAO phaC primers targeting G 1PAO, G 2PAO, and G 3PAO groups produced PCR amplicons successfully; the resulting sequences of the phaC gene homologs were diverse, and were distantly related to metagenomic phaC sequences of Accumulibacter phosphatis with 75-98% DNA sequence identities. Degenerate NPAO (non-PAO) phaC primers targeting phaC genes of non- Accumulibacter phosphatis bacteria were also designed and applied to the EBPR sludge. Twenty-four phaC homologs retrieved from NPAO phaC primers were different from the phaC gene homologs derived from Accumulibacter phosphatis, which suggests that the PAO phaC primers were specific for the amplification of phaC gene homologs of Accumulibacter phosphatis, and the putative phaC gene homologs by PAO phaC primers were derived from Accumulibacter phosphatis in the EBPR sludge. Among 24 phaC homologs, a phaC homolog (G1NPAO-2), which was dominant in the NPAO phaC clone library, showed the strongest signal in slot hybridization and shared approximately 60% nucleotide identity with the G4PAO group of Accumulibacter phosphatis, which suggests that G1NPAO-2 might be derived from Accumulibacter phosphatis. In conclusion, analyses of the 16S rRNA and phaC genes showed that Accumulibacter phosphatis might be phylogenetically and metabolically diverse.