Electronic Structures of N-doped Graphene with Native Point Defects

Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and Stone-Wales defect. Our results show that monovacancies in graphene act as hole dopants and that two substitutional N dopants are needed to compensate for the hole introduced by a monovacancy. On the other hand, divacancy does not produce any free carriers. Interestingly, a single N dopant at divacancy acts as an acceptor rather than a donor. The interference between native point defect and N dopant strongly modifies the role of N doping regarding the free carrier production in the bulk pi bands. For some of the defects and N dopant-defect complexes, localized defect pi states are partially occupied. Discussion on the possibility of spin polarization in such cases is given. We also present qualitative arguments on the electronic structures based on the local bond picture. We have analyzed the 1s-related x-ray photoemission and adsorption spectroscopy spectra of N dopants at vacancies and Stone-Wales defect in connection with the experimental ones. We also discuss characteristic scanning tunneling microscope (STM) images originating from the electronic and structural modifications by the N dopant-defect complexes. STM imaging for small negative bias voltage will provide important information about possible active sites for oxygen reduction reaction.Comment: 40 pages, 2 tables, 16 figures. The analysis of Clar sextets is added. This version is published on PHYSICAL REVIEW B 87, 165401(2013

Pharmacogenomic-guided clozapine administration based on HLA-DQB1, HLA-B and SLCO1B3-SLCO1B7 variants: an effectiveness and cost-effectiveness analysis.

The identification of pharmacogenetic factors that increase the susceptibility to clozapine-induced agranulocytosis or granulocytopenia (CIAG) has received increasing interest. The SLCO1B3-SCLO1B7 variant (rs149104283) and single amino acid changes in human leukocyte antigen (HLA) HLA-DQB1 (126Q) and HLA-B (158T) were associated with an increased risk of CIAG. In this study, we evaluated the effectiveness and cost-effectiveness of adding the SLCO1B3-SCLO1B7 to HLA variants as a new pharmacogenomic (PGx) approach and explored the evolution of a cohort of schizophrenic patients taking long-term clozapine as a third-line antipsychotic medication. The decision model included probabilistic and deterministic sensitivity analyses to assess the expected costs and quality-adjusted life-years (QALYs). The current monitoring scheme was compared with the PGx-guided strategy, where all patients underwent pre-emptively a genetic test before taking clozapine, over 10 years. By adding the SLCO1B3-SCLO1B7 variant into HLA variants, CIAG sensitivity increased from 36.0% to 43.0%, the specificity decreased from 89.0% to 86.9%, and the probability of cost-effectiveness improved from 74.1% to 87.8%. The incremental cost-effectiveness ratio was £16,215 per QALY and remained below the conventional decision threshold (£30,000 or US$50,000 per QALY). Therefore, the SLCO1B3-SCLO1B7 variant, as an additional risk allele to HLA variants, increases preemptive test sensitivity and improves the effectiveness and cost-effectiveness of PGx-guided clozapine administration

Dilute Multi Alpha Cluster States in Nuclei

Dilute multi $\alpha$ cluster condensed states with spherical and axially deformed shapes are studied with the Gross-Pitaevskii equation and Hill-Wheeler equation, where the $\alpha$ cluster is treated as a structureless boson. Applications to self-conjugate $4N$ nuclei show that the dilute $N\alpha$ states of $^{12}$C to $^{40}$Ca with $J^\pi=0^+$ appear in the energy region from threshold up to about 20 MeV, and the critical number of $\alpha$ bosons that the dilute $N\alpha$ system can sustain as a self-bound nucleus is estimated roughly to be $N_{cr}\sim10$. We discuss the characteristics of the dilute $N\alpha$ states with emphasis on the $N$ dependence of their energies and rms radii.Comment: 44 pages, 8 figure

Application of the generalized two-center cluster model to 10Be

A generalized two-center cluster model (GTCM), including various partitions of the valence nucleons around two alpha-cores, is proposed for studies on the exotic cluster structures of Be isotopes. This model is applied to the 10Be = alpha + alpha + n + n system and the adiabatic energy surfaces for alpha-alpha distances are calculated. It is found that this model naturally describes the formation of the molecular orbitals as well as that of asymptotic cluster states dependeing on their relative distance. In the negative-parity state, a new type of the alpha + 6He cluster structure is also predicted.Comment: 5 pages, 3 figure

Magnetic-Field-Independent Ultrasonic Dispersions in the Magnetically Robust Heavy Fermion System SmOs4Sb12

Elastic properties of the filled skutterudite compound SmOs$_4$Sb$_{12}$ have been investigated by ultrasonic measurements. The elastic constant $C_{11}(\omega)$ shows two ultrasonic dispersions at $\sim$15 K and $\sim$53 K for frequencies $\omega$ between 33 and 316 MHz, which follow a Debye-type formula with Arrhenius-type temperature-dependent relaxation times, and remain unchanged even with applied magnetic fields up to 10 T. The corresponding activation energies were estimated to be $E_2$ = 105 K and $E_1$ = 409 K, respectively. The latter, $E_1$, is the highest value reported so far in the Sb-based filled skutterudites. The presence of magnetically robust ultrasonic dispersions in SmOs$_4$Sb$_{12}$ implies a possibility that an emergence of a magnetically insensitive heavy fermion state in this system is associated with a novel local charge degree of freedom which causes the ultrasonic dispersion.Comment: 5 pages, 4 figure

CSO validator: improving manual curation workflow for biological pathways

Summary: Manual curation and validation of large-scale biological pathways are required to obtain high-quality pathway databases. In a typical curation process, model validation and model update based on appropriate feedback are repeated and requires considerable cooperation of scientists. We have developed a CSO (Cell System Ontology) validator to reduce the repetition and time during the curation process. This tool assists in quickly obtaining agreement among curators and domain experts and in providing a consistent and accurate pathway database

Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin

Multidimensional potential energy surfaces based on reproducing kernel-interpolation are employed to explore the energetics and dynamics of free and bound nitric oxide in myoglobin (Mb). Combining a force field description for the majority of degrees of freedom and the higher-accuracy representation for the NO ligand and the Fe out-of-plane motion allows for a simulation approach akin to a mixed quantum mechanics/molecular mechanics treatment. However, the kernel-representation can be evaluated at conventional force-field speed. With the explicit inclusion of the Fe-out-of-plane (Fe-oop) coordinate, the dynamics and structural equilibrium after photodissociation of the ligand are correctly described compared to experiment. Experimentally, the Fe-oop coordinate plays an important role for the ligand dynamics. This is also found here where the isomerization dynamics between the Fe-ON and Fe-NO state is significantly affected whether or not this co-ordinate is explicitly included. Although the Fe-ON conformation is metastable when considering only the bound (2)A state, it may disappear once the (4)A state is included. This explains the absence of the Fe-ON state in previous experimental investigations of MbNO

Atomic Carbon and CO Isotope Emission in the Vicinity of DR15

We present observations of the 3P1-3P0 fine structure transition of atomic carbon [CI], the J=3-2 transition of CO, as well as of the J=1-0 transitions of 13CO and C18O toward DR15, an HII region associated with two mid-infrared dark clouds (IRDCs). The 13CO and C18O J=1-0 emissions closely follow the dark patches seen in optical wavelength, showing two self-gravitating molecular cores with masses of 2000 Msun and 900 Msun, respectively, at the positions of the catalogued IRDCs. Our data show a rough spatial correlation between [CI] and 13CO J=1-0. Bright [CI] emission occurs in relatively cold gas behind the molecular cores, neither in highly excited gas traced by CO J=3-2 emission nor in HII region/molecular cloud interface. These results are inconsistent with those predicted by standard photodissociation region (PDR) models, suggesting an origin for interstellar atomic carbon unrelated to photodissociation processes.Comment: 11 pages Latex, 6 figures, Accepted for publication in The Astrophysical Journa

Association between social isolation and smoking in Japan and England

BACKGROUND: Existing evidence suggest that those who are socially isolated are at risk for taking up or continuing smoking. This study investigated country-based differences in social isolation and smoking status. METHODS: We performed a repeated cross-sectional study using two waves of data from two ongoing aging studies: the English Longitudinal Study of Ageing and the Japan Gerontological Evaluation Study. Participants from both studies aged ≥65 years old were included. We applied a multilevel Poisson regression model to examine the association between social isolation and smoking status and adjusted for individual sociodemographic characteristics. We used the social isolation index which comprises the following domains: marital status; frequency of contact with friends, family, and children; and participation in social activities. Interaction terms between each country and social isolation were also entered into the mode. RESULTS: After exclusion of never smokers, we analyzed 75,905 participants (7,092 for ELSA and 68,813 for JAGES, respectively). Taking ex-smokers as the reference, social isolation was significantly associated with current smoking; the prevalence ratios (PRs; 95% credible intervals [CrIs]) were 1.06 (1.05-1.08) for men and 1.08 (1.04-1.11) for women. Taking Japan as a reference, the interaction term between country and social isolation was significant for both sexes, with increased PRs (95% CrIs) of 1.32 (1.14-1.50) for men and 1.30 (1.11-1.49) for women in England. CONCLUSIONS: Older people who were less socially isolated were more likely to quit smoking in England than in Japan, possibly explained by the strict tobacco control policies in England