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The inverse isotope effect in hydrogen diffusion at metal surfaces has been investigated with the Quantum Transition State Theory using a two-dimensional model potential with confinement orthogonal to the diffusion path. It is clarified by quantum Monte Carlo simulation that a decrease in the hopping rate by confinement, competing with an increase by tunneling, induces the inverse isotope effect within a certain temperature range above a classical-quantum crossover temperature. We also show that, at high temperature, the confinement effect can be included in the potential barrier for diffusion and that the inverse isotope effect can be described with a reduced one-dimensional model within Feynman's variational method.

To investigate how far the GW approximation can treat systems with strong on-site correlations, we perform calculations of the self-energies and spectral functions of alpha-and gamma-Ce within the GW approximation. For this strongly correlated material, the screened interaction exhibits a complex and rich structure which is attributed to strong particle-hole transitions involving localized 4f states. This structure in the screened interaction is carried over to the self-energy, which in turn yields spectral functions with multiple peaks. A satellite at around 5 eV above the Fermi level is formed, which is reminiscent of the experimentally observed upper Hubbard band, while the experimentally observed peak structure below the Fermi level at -2 eV and disappearance of the quasiparticle peak in the. phase are not reproduced. DOI: 10.1103/PhysRevB.86.245126

This paper proposes an approach to one-day-through seven-day-ahead electrical load forecasting based on a realistic problem formulation which should contribute to more reliable and economic weekly power stations operation. Generally, the load forecasting has the following problems: 1 (1) although the load is affected by various factors, such as temperatures, in the load forecasting, it is impossible to consider all of them; 2 (2) the relationships between the load and some factors are not clear, and often vary with time; and 3 (3) uncertainties in forecasts of the temperatures sometimes make the results of load forecasting worse. They are very influential in the power station operation. While a number of methods have been proposed to solve the problems (1) and (2), there have been few attempts to solve the problem (3). The following approach is proposed in this paper, taking these problems into consideration. First, concerning the problem (1), the focus is on such factors that have major influence on the load and whose values are obtainable on a weekly basis. The other factors are all regarded as stochastic and are not included in the forecasting model. Second, regarding the problem (2), a self-organizing approach is used where the algorithm itself finds the optimal model structure or the optimal set of factors to be included in the model day by day. Finally, addressing the problem (3), a new performance index of model structures is proposed which can measure the balance between: i) improvement of the load-forecasting accuracy due to inclusion of a factor in the model; and ii) degradation caused by uncertainty or error in the factor included. Using this index, a model is constructed which does not yield a large error in spite of errors in the temperature forecasts. Examples show that this approach improves the forecasted results when erroneous temperature forecasts are fed into the model, and verifies its effectiveness.

We demonstrate that knowledge of chemical physics on a materials system can be automatically extracted from first-principles calculations using a data mining technique; this information can then be utilized to construct a simple empirical atomic potential model. By using unsupervised learning of the generative Gaussian mixture model, physically meaningful patterns of atomic local chemical environments can be detected automatically. Based on the obtained information regarding these atomic patterns, we propose a chemical-structure-dependent linear mixture model for estimating the atomic potential energy. Our experiments show that the proposed mixture model significantly improves the accuracy of the prediction of the potential energy surface for complex systems that possess a large diversity in their local structures.

The quantities of acetaldehyde formed from L-ascorbic acid, L-threonic acid, and D-erythrose upon oxidation with Fenton's reagent and upon UV irradiation were determined by gas chromatography. When 10 μmol of L-ascorbic acid was oxidized with Fenton's reagent, 316 nmol of acetaldehyde was recovered. When 10 μmol of L-ascorbic acid was irradiated (λ = 300 nm) for 12 h, 297 nmol of acetaldehyde was produced. Upon oxidation with Fenton's reagent, L-threonic acid (10 μmol) and D-erythrose (10 μmol) produced 112 and 81.5 nmol of acetaldehyde, respectively. Acetaldehyde was formed from D-erythrose but not from L-threonic acid by photolysis, suggesting that acetaldehyde formation involved a Norrish type II reaction. Acetaldehyde was also formed from aqueous solutions of L-ascorbic acid (122 nmol/10 μmol), D-erythrose (37.0 nmol/10 μmol), or L-threonic acid (27.9 nmol/10 μmol) with the presence of Fe 2+ at 37 °C under an air stream. This study is the first to report formation of acetaldehyde from ascorbic acid.

A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe$_{12}$N, is a material that goes beyond today's champion magnet compound Nd$_{2}$Fe$_{14}$B in its intrinsic magnetic properties with a simpler crystal structure. Calculated temperature dependence of the magnetization and the anisotropy field agree with the latest experimental results in the leading order. Having put the realistic observables under our numerical control, we propose that engineering $5d$-electron-mediated indirect exchange coupling between $4f$-electrons in Nd and $3d$-electrons from Fe would most critically help to enhance the material's utility over the operation-temperature range., 7 pages, 7 figures, ab initio parameters re-defined sustaining the same conclusion, accepted for publication on J. Appl. Phys

Allergic asthma is a common inflammatory disease of the airways characterized by reversible airflow obstruction and airway hyperresponsiveness (AHR) to bronchoconstrictor stimuli. The pathophysiology in asthma mainly occurs as a consequence of overexpression of the TH2 cytokines. These inflammatory factors are tightly regulated by a transcriptional network system. Nuclear factor kappaB (NFkB) and STAT6 are well known to regulate a set of gene associated with inflammatory and immune responses, and is thought to play an important role in the induction of allergic asthma. Therefore, we focused on the simultaneous inhibition of these important transcription factors using a decoy strategy to develop a novel therapeutic approach for treating asthma. For increased efficacy of decoy oligodeoxynucleotides (ODN) in vivo, we employed chimeric decoy ODN containing consensus sequences of both NFkB and STAT6 binding sites. In addition, two strands of decoy ODN were combined by the chemical spacer to increase its resistance to endonuclease for intratracheal administration. The therapeutic effect of chimeric decoy ODN was investigated using OVA-induced experimental asthma in mice. Mice were sensitized by intraperitoneal injections of 20 ug of ovalbumin (OVA) and 2 mg aluminum hydroxide constituted in 0.1 ml of saline on days 0 and 14. On days 21, 22 and 23, mice were challenged with 1% OVA aerosol for 20 min. At 24 hours after the last challenge, AHR was measured by methacholine-induced airflow obstruction. Intratracheal administration of decoy ODN was performed in OVA-sensitized mice at 3 days before the first challenge with aerosolized OVA. FITC-labeled chimeric decoy ODN could be detected in macrophages and monocytes migrating into the lung and airway, and NFkB and STAT6 activity were simultaneously inhibited by chimeric decoy ODN. Twenty-four hours after the last OVA challenge, treatment with chimeric or single transfection of NFkB decoy ODN was protected from methacholine-induced AHR, while mice treated with scrambled decoy ODN or saline developed a significantly increase in airway reactivity to methacholine. Importantly, this inhibitory effect of chimeric decoy ODN on airway hyperresponsiveness was significantly greater than that of NFkB decoy ODN. Treatment with chimeric decoy ODN markedly suppressed airway inflammation after OVA sensitization and challenge as compared with control and scrambled decoy ODN treatment. Inflammatory infiltrate, such as macrophage, was significantly inhibited by chimeric decoy ODN through suppression of ICAM-1 and eotaxin expression. In addition, secretion of Th2 cytokines including IL-4, IL-5 and IL-13 in BALF, and histamine in the whole lung were reduced by chimeric decoy ODN. Furthermore, a significant reduction of mucin secretion was observed by chimeric decoy ODN treatment accompanied by a suppression of MUC5AC gene expression. However, intratracheal administration of chimeric decoy ODN did not affected IgE synthesis. The present study provides a novel strategy for treating bronchial asthma by the simultaneous inhibition of both NFkB and STAT6 using chimeric decoy ODN. Further modification of chimeric decoy ODN would be useful to treat asthma as a decoy-based therapy.

Structural phase transitions between various kinds of superlattice structures formed on a Si(111) surface have been investigated by spot analysis of reflection high-energy electron diffraction (RHEED). Reversible transitions induced by temperature changes and irreversible ones induced by metal depositions were observed. Detailed discussions on the dynamics of the phase transitions are made by quantitative analyses of integrated spot intensity and profile. For a phase transition of 7′7  1′1 structures on a clean Si(111) surface, a hysteresis with temperature difference of 5°C. between in heating and cooling processes was found in the spot intensity change, indicating a first-order transition. Hysteresis was hardly recognized, on the other hand, for transitions of Au-induced superstructures (5×2-Au or ×-Au)  1×1-Au. The spot profiles were found to be broadened during the transition of Si(111)-×-Au  1×1-Au, which was a signature of a continuous transition, while the profiles remained unchanged du...

The cigarette smoke from 26 commercial brands was drawn into a separatory funnel containing an aqueous cysteamine solution. Almost the entire smoke from a cigarette was trapped as mainstream cigarette smoke. The carbonyl compounds in the smoke were derivatized to thiazolidines and were then quantitatively analyzed by gas chromatography with nitrogen-phosphorus detection. Total carbonyl compounds recovered ranged from 2.37 to 5.14 mg/cigarette. The general decreasing order of the carbonyl compounds yielded was acetaldehyde, butanal, hexanal, propanal, acetone, octanal, 2-methylpropanal and formaldehyde. Acetaldehyde was the major aldehyde in the smoke sample from 26 brands and it made up 46–72% of the total carbonyl compounds in the sample. Amounts of formaldehyde ranged from 73.8 to 283.8 μg/cigarette. It is hypothesized that these carbonyl compounds form from lipid and wax constituents in tobacco leaves.

Acrolein formed in cigarette smoke from 26 commercial brands was trapped in an aqueous solution containing N-methylhydrazine. Acrolein derived to 1-methyl-2-pyrazoline was quantitatively analyzed by gas chromatography with a fused silica capillary column and a nitrogen-phosphorus detector. The lowest detection level of 1-methyl-2-pyrazoline was 8.9 pg, equivalent to 5.9 pg acrolein. Recovery of acrolein from aqueous solutions as 1-methyl-2-pyrazoline was in the range of 99.3±2.1% and 100.6±3.4%. Acrolein found ranged from 124.4μg/cigarette to 337.4μg/cigarette.

Aligned carbon nanofibers (CNFs) were synthesized at a growth temperature as low as 200°C by inductively coupled plasma chemical vapor deposition with hydrogen and methane gas mixtures. The synthesized CNFs were aligned perpendicular to the substrate and capped with a single-crystal Ni nanoparticle. The results indicate that the hydrogen species play a significant role in both the reduction of carbonaceous particles deposits and the formation of catalyst particles by effecting a moderate etching during the inductively coupled chemical vapor deposition.

An unusual case of a toothpick perforating the stomach, then penetrating the liver, and thereafter forming a liver abscess is reported. A 48-year-old woman who had ingested a toothpick 1 month earlier was admitted to our hospital because of severe epigastralgia which had progressively worsened. A laparotomy was performed because a granulomatous abscess in the liver due to this ingested foreign body was suspected. We found a granulomatous abscess in the liver due to the penetration of the toothpick through the stomach. The toothpick had become completely embedded about 2 cm deep in the left lobe of the liver. When dissecting the tumor, a 5.5-cm toothpick was removed, and a partial lateral resection of the liver was performed. The histological diagnosis was a hepatic abscess with granulomatous change. This was a rare case of a migration of an ingested toothpick into the liver through the stomach.

We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition metal oxide SrVO3 demonstrates that this schemes inherits the virtues of its two parent theories: a good description of the local low energy correlation physics encoded in a renormalized quasi-particle band structure, spectral weight transfer to Hubbard bands, and the physics of screening driven by long-range Coulomb interactions. Our data is in good agreement with available photoemission and inverse photoemission spectra; our analysis leads to a reinterpretation of the commonly accepted "three-peak structure" as originating from orbital effects rather than from the electron addition peak within the t2g manifold., replaced with published version (6 pages, 3 figures); first version was submitted to PRL on June 19, 2012

We investigate the electronic and magnetic properties of the pyrochlore oxide ${\mathrm{Cd}}_{2}{\mathrm{Os}}_{2}{\mathrm{O}}_{7}$ using the density-functional theory plus on-site repulsion ($U$) method, and depict the ground-state phase diagram with respect to $U$. We conclude that the all-in--all-out noncollinear magnetic order is stable in a wide range of $U$. We also show that the easy-axis anisotropy arising from the spin-orbit coupling plays a significant role in stabilizing the all-in--all-out magnetic order. A pseudogap was observed near the transition between the antiferromagnetic metallic and insulating phases. Finally, we discuss possible origins of the peculiar low-temperature($T$) properties observed in experiments.

Recent progress in molecular and cellular biology has resulted in the development of numerous effective drugs. However, there are still a number of diseases for which no known effective therapy exists, such as ischemic heart disease, vascular bypass graft failure and heart failure. Despite its limitations, oligodeoxynucleotide (ODN)-based therapy is emerging as a potential strategy for the treatment of patients with cardiovascular disease that is resistant to current therapeutic approaches. Indeed, several nucleic acid drugs and delivery methods for heart disease have been developed and their efficacy has been investigated in animal models. Among them, some agents have undergone clinical trials, such as cmyc antisense ODN, E2F and NFκB decoy ODN. However, none of the large randomized placebo-controlled trials has shown conclusive evidence of clinical benefit. Recent experimental studies suggested that siRNA- and miRNA-based strategies have potential as a potent therapeutic approach for the treatment of restenosis. In addition, simultaneous regulation of multiple intracellular signaling pathways is expected to enhance the therapeutic effects. This review focuses on the potential of recent ODN-based gene therapy for the treatment of heart disease, especially restenosis after revascularization.

The origin of the weak ferromagnetism that is observed in lightly electron-doped CaMnO${}_{3}$ is studied by means of the noncollinear version of the local spin density approximation (LSDA). We show that spin-canting in the G-type antiferromagnetic structure is realized by electron-doping, and the estimated canting angle is in good agreement with the experimental value of the Ce-doped CaMnO${}_{3}$. The fact that the results obtained in the LSDA are already quite reasonable implies that the effective $d$-$d$ Coulomb repulsion is weak in this material. We validate this observation based on the first-principles evaluation of Coulomb and exchange parameters using the constrained random-phase approximation with the maximally localized Wannier functions.

We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core conditions. We demonstrate that the correction to the electronic free energy due to correlations can be significant for the relative stability of the phases. The strongest effect is observed in bcc Fe, which shows a non-Fermi liquid behaviour, and where a Curie-Weiss behaviour of the uniform susceptbility hints at a local magnetic moment still existing at 5800 K and 300 GPa. We predict that all three structures have sufficiently high magnetic susceptibility to stabilize the geodynamo., 7 pages, 6 figures. Changes in version 2: the magnetic susceptibility has been recalculated for a larger temperature range and with a higher accuracy (Fig. 4), comparison with the enhanced Stoner model added, some other minor correction to the text

Virological examinations were performed on stools obtained from 1,264 overseas travellers with diarrhea at Nagoya International Airport between 1986 and 1991. Group A rotavirus was detected in 11 samples (0.87%) by latex agglutination method, but other viral agents such as atypical rotaviruses and small round structured viruses were not observed by electron microscopic analysis. Rotaviruses were detected in various age groups, but the positive rate of rotavirus in females (6/398) was higher than that in males (5/866). Seasonal variation in the detection of rotavirus was observed. Entero 71 was isolated from one of 11 rotavirus-positive cases, but the other 10 cases were not associated with enteroviruses. All rotavirus-positive cases were negative for isolation of enteropathogenic bacteria.

The electronic structure of potassium-doped (12,0) carbon nanotube bundle is studied by using density-functional theory. The material contains one potassium atom inside the unit cell, and the stoichiometry is KC 48 . It is found that the effect of doping is not simple charge-transfer. The nearly free electron state couples with the potassium 4s state, and the hybridized state is pulled down to the Fermi level. The state is distributed inside the tube rather than near the carbon wall. The doped system is thus a multi-carrier conductor in which carriers transfer inside the tube as well as on the tube wall.

The detection of the fractional vortices at asymmetric bicrystal boundaries in Bi2Sr2CaCu2O8+y (BSCCO) and YBa2Cu3O7-y (YBCO) thin films using a scanning superconducting quantum interference device (SQUID) microscope (SSM) is reported. The measurements are performed from 3 K to 90 K and the unconventional fractional vortices are found to exist up to the local critical temperature TJc at the Josephson boundary. The results provide the evidence of dx2-y2 symmetry of superconducting order parameter up to TJc , and the observed fractional vortices under different bicrystal geometries are explained by the Sigrist-Rice Josephson current formula based on the dx2-y2 -wave pairing symmetry.

Much controversy is aroused in the electronic structure of hexaborides both in theories and experiments. In order to settle this problem, the quasiparticle energies are calculated including the effects of electron correlations beyond the local density approximation in the stoichiometric calcium hexaborides. It is shown that electron correlation does not open the band gap, contrary to the naive expectation. This semimetallic band structure coincides with the magnetic oscillation measurements, and the origin of this abnormal quasiparticle shifts is elucidated as being closely connected with the details of the wavefunctions in the non-local interaction terms.

Magnetic images of high-Tc La1.85Sr0.15CuO4 (LSCO) and YBa2Cu3O7-y (YBCO) thin films near optimal doping observed by scanning superconducting quantum interference device (SQUID) microscopy are presented in the temperature range both below and above the transition temperature Tc. While the quantized vortices were observable below Tc, local diamagnetic domains that led to the Meissner state were found in the narrow limited temperature range above Tc. The result provides evidence that local diamagnetic domains are closely related to the pseudogap state and the d-wave superconductivity.

We investigate the electronic and magnetic properties of the pyrochlore oxide Cd2Os2O7 using the density-functional theory plus on-site repulsion (U) method, and depict the ground-state phase diagram with respect to U. We conclude that the all-in-all-out noncollinear magnetic order is stable in a wide range of U. We also show that the easy-axis anisotropy arising from the spin-orbit coupling plays a significant role in stabilizing the all-in-all-out magnetic order. A pseudogap was observed near the transition between the antiferromagnetic metallic and insulating phases. Finally, we discuss possible origins of the peculiar low-temperature (T) properties observed in experiments.

The differences in the concepts of values which are the basis of human actions are important when we analyze intercultural communication. The purpose of this study is to estimate emphasizing points for decision-making, which is one of the concepts of values. For this purpose, we experimentally investigate how we could estimate discoveries new factors and increase degree of emphasis by using verbal information, nonverbal behavior and physiological indices. From the results of the investigation, we propose a method to dynamically estimate emphasizing points when two propositions were explained and a participant was asked what were his/her demands. We also conducted an experiment to evaluate our proposed method. As a result, we confirmed that the proposed method could accurately estimate the emphasizing points.

We have obtained the first-principles electronic structure of solid coronene, which has been recently reported to exhibit superconductivity with potassium doping. Since coronene, along with picene, the first aromatic superconductor, now provides a class of superconductors as solids of aromatic compounds, here we compare the two cases by examining the electronic structures. In the undoped coronene crystal, where the molecules are arranged in a herringbone structure with two molecules in a unit cell, the conduction band above an insulating gap is found to comprise four bands, which basically originate from the lowest two unoccupied molecular orbitals (doubly-degenerate, reflecting the high symmetry of the molecular shape) in an isolated molecule but the bands are entangled as in solid picene. The Fermi surface for a candidate of the structure of ${\mathrm{K}}_{x}$coronene with $x=3$, for which superconductivity is found, comprises multiple sheets, as in doped picene but exhibiting a larger anisotropy with different topology.

Vanadium dioxide is insulating below 340 K in experiments, whereas the band structure calculated in the local density approximation (LDA) is gapless. We study the self-energy effects using the ab initio GW method. We found that the self-energy depends strongly on the energy, and proper treatment of the dynamical effect is essential for getting precise quasiparticle energies. Off-diagonal matrix elements in the Kohn–Sham basis are also important for disentangling bands. Inclusion of the two effects opens up a direct gap. Our results also suggest that one-shot GW on top of LDA is not enough, and the impact of self-consistency is significant.

We evaluated the role of floral scents in the reproductive success of Alocasia odora C. Koch (Araceae). Alocasia odora is pollinated by its specific pollinators, Colocasiomyia alocasiae (Okada) and C. xenalocasiae (Okada) (Diptera: Drosophilidae). These flies use the spadix of A. odora as breeding sites. The appendix, which is at an upper part of the spadix and is the most attractive region, attracted these pollinators by emitting volatiles, although the male zone of the inflorescence was also attractive. The number of flies attracted was positively correlated with appendix size. During the pistillate phase of the protogynous spadix, attracted flies aggregated in the lower part (female zone) to mate, lay eggs, and perhaps obtain nutrients. The flies moved to the upper part (male zone) of the spadix by the tightening of the constriction separating the upper and lower parts, and then the staminate phase started. This movement of the flies on the spadix promotes outcrossing of A. odora. Removal of the appendix or the whole upper part of the spadix resulted in much reduced fruit set, suggesting that the absence of the scent-producing region leads to insufficient pollination because of reduced pollinator attraction.

We study the dependence of the spin splitting on the number $N$ of atomic layers, using first-principles calculation for Au(111) surface. When the slab of the atomic layers is sufficiently thick, the lower split state has a minimum away from $\bar{\Gamma}$, which is known as the Rashba effect. As the number of layers decreases, the minimum approaches $\bar{\Gamma}$, and it is located at $\bar{\Gamma}$ for $N \leq 14$. This crossover is analyzed in detail using two models: a tight-binding model and a bilayer nearly-free-electron model. It is demonstrated that the features of surface band dispersion are clearly understood as the result of the competition between the interference of the surface states on both sides and the spin-orbit interaction., Comment: 4 figures, to be published in J. Phys. Soc. Jpn

Treatment with angiotensin type 1 receptor blockers (ARBs) is known to improve renal dysfunction and glucose metabolism in obese diabetic animal models and humans. This study examined the effects of irbesartan, a unique ARB with PPARγ activation, on endothelial dysfunction, renal dysfunction, abnormal lipid profile, and liver dysfunction in obese fa/fa Zucker diabetic fatty (ZDF) rats. ZDF rats were administered irbesartan (30 mg/kg/day p.o.) for 12 weeks. Blood pressure, glucose metabolism, lipid profile and renal function were measured every 4 weeks. Response of mesenteric artery rings to acetylcholine was also evaluated as an index of endothelial function after 12 weeks of treatment. Although irbesartan did not affect glucose and insulin levels in both glucose and insulin tolerance tests, decreases in systolic blood pressure, dyslipidemia, and urinary protein excretion were noted from 4 weeks after the start of treatment and continued until 12 weeks. Endothelial and liver dysfunctions were also improved after 12 weeks of treatment. Compared to previous reports showing the effects of irbesartan at later time points such as 6 or 12 months, the present study demonstrated that a low-dose of irbesartan had favorable effects from the early period of treatment, independent of glucose metabolism. Our findings suggest that a low-dose of irbesartan improves diabetic complications quickly after starting treatment, and may support the use of irbesartan for preventing progression of diabetic complications.

Recent reports have shown that nifedipine, a calcium channel blocker, increases peroxisome proliferator-activated receptor-γ (PPARγ) activity. Since PPARγ agonists, such as pioglitazone and rosiglitazone, are effective in reducing non-alcoholic steatohepatitis (NASH) and cirrhosis in animal models, we examined the protective effects of nifedipine, as compared with bezafibrate, a PPARα agonist, in a NASH model induced by an L-methionine- and choline-deficient (MCD) diet. An MCD diet for 20 weeks changed the color of the rat liver to yellow with an irregular surface, whereas the color of the liver in both the bezafibrate and nifedipine treatment groups was markedly changed to yellow-brown with a smooth surface. Furthermore, nifedipine, as well as bezafibrate, significantly prevented liver fibrosis induced by an MCD diet, as assessed by Masson's trichrome staining, accompanied by a significant decrease in serum AST. Overall, nifedipine treatment resulted in an improvement in NASH, similar to bezafibrate, in a rat model. In hypertensive patients with metabolic syndrome, nifedipine may provide additional benefits, beyond its blood pressure-lowering effects, to prevent NASH and fatty liver disease.

We theoretically explore the crystal structures of K$_x$picene, for which a new aromatic superconductivity has recently been discovered for $x=3$, by systematically performing first-principles full structural optimization covering the concentration range $x=1$-4. The crystal symmetry (space group) of the pristine picene is shown to be preserved in all the optimized structures despite significant deformations of each picene molecule and vast rearrangements of herringbone array of molecules. For K$_x$picene ($x=1$-4) optimization indicates that (i) multiple structures exist in some cases, and (ii) dopants can enter not only in the interlayer region between the stack of herringbone structures, but also in the intralayer region. In the electronic structure obtained with the local density approximation for the optimized structures, the dopants are shown to affect the electronic properties not only through the rearrangement and distortion of molecules, but also molecule-metal atom hybridization. In other words, the rigid-band approximation is invalidated for multifold reasons. As a consequence the resultant Fermi surface exhibits a variety of multiband structures which take diverse topology for K$_1$picene and K$_3$picene., Comment: 7 figures, to be published in Phys. Rev. B

International audience; Superconductivity has recently been discovered in several families of iron-based compounds, but despite intense research even such basic electronic properties of these materials as Fermi surfaces, effective electron masses and orbital characters are still subject to debate. Here, we address an issue that has not been considered before, namely the consequences of dynamical screening of the Coulomb interactions between Fe d electrons.We demonstrate that dynamical screening effects are important not only for higher-energy spectral features, such as correlation satellites seen in photoemission spectroscopy, but also for the low-energy electronic structure. Our analysis indicates that BaFe2As2 is a strongly correlated compound with strongly dopingand temperature-dependent properties. In the hole-overdoped regime an incoherent metal is found, whereas Fermi-liquid behaviour is recovered in the undoped compound. At optimal doping, the self-energy exhibits an unusual square-root energy dependence, which leads to strong band renormalizations near the Fermi level.

We present self-energy calculations for Hg chalcogenides (Hg$X$, $X=\text{S}$, Se, and Te) with inverted band structures using an explicit spin-dependent formulation of the $GW$ approximation. Spin-orbit coupling is fully taken into account in calculating the single-particle Green function $G$ and the screened interaction $W$. We have found, apart from an upward shift of the occupied conductionlike ${\ensuremath{\Gamma}}_{6}$ state by about $0.7$ eV, an enhancement of spin-orbit splitting by about 0.1 eV, in good agreement with experiment. This renormalization originates mainly from spin-orbit induced changes in $G$ rather than $W$, which is affected only little by spin-orbit coupling.

H1N1 strains of influenza A virus isolated during the influenza season of 1991-92 were divided into two groups according to the property of host-specific hemagglutination. Group 1 viruses agglutinated human and chicken red blood cells. Group 2 viruses agglutinated human but not chicken red blood cells. The viruses of both groups, however, showed the same antigenic structure determined with ferret antisera. The virus clones which were plaque-purified twice from a group 2 virus retained the characteristic of host-specific hemagglutination after five successive passages in MDCK cells, indicating that this phenomenon is genetically determined. However, the amino acid sequences of the hemagglutinin (HA) polypeptides deduced from the nucleotide sequences of the HA gene of the two groups did not show any differences between them. This suggests a difference in amino acids in some other polypeptide(s), which affects the host-specific hemagglutination.

Chlamydia pneumoniae was isolated from the throat swab of a 5-year-old girl with acute bronchitis. The titers of IgM and IgG antibodies to C. pneumoniae in the serum were 1:20 and 1:2560, respectively. C. pneumoniae genome was detected by polymerase chain reaction in the throat swab and the infected cells after three passages, while C. pneumoniae was isolated from the throat swab after five passages by cell culture. PCR is considered to be a helpful method to isolate C. pneumoniae efficiently in routine cell-cultures.

1991年12月までの過去18年間に教室で10例の大動脈弓分枝動脈瘤に対して外科的治療を行った. 年齢は17～82歳 (平均55歳) 男性8例, 女性2例であった. 成因は, 動脈硬化5例, 胸郭出口症候群2例, 炎症性 (ベーチェット病) 1例, 外傷1例, 医原性1例と多彩であった. 主訴は, 頸部や鎖骨上窩の腫瘤が大部分で, その他には胸部異常陰影や胸痛なども認めた. 破裂2例 (1例は腕頭動脈瘤, 1例は鎖骨下動脈瘤), 上肢急性動脈閉塞症1例も認めた. 病変部位は, 鎖骨下動脈5例, 内頸動脈2例, 総頸動脈1例, 外頸動脈1例, 腕頭動脈1例であった. 術式は, 瘤切除+血行再建術を原則として行い, 現在までのところ, 腕頭動脈瘤破裂の出血死と炎症性内頸動脈瘤のグラフト閉塞以外の経過は良好である. 本症はかなり頻度の少ない疾患ではあるが, 破裂や血栓閉塞・塞栓などを合併することもあり可及的すみやかに手術することが望ましい.

We calculate the electronic structure of ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$, treating correlations within dynamical mean-field theory. The approach successfully reproduces several experimental results and explains the key properties of this material: the anisotropic mass renormalization of quasiparticles and the crossover into an incoherent regime above a low temperature scale. While the orbital differentiation originates from the proximity of the van Hove singularity, strong correlations are caused by the Hund's coupling. The generality of this mechanism for other correlated materials is pointed out.

Currently, there is no effective clinical treatment to prevent abdominal aortic aneurysm (AAA). To develop a novel therapeutic approach, we modified decoy oligodeoxynucleotide (ODN) against nuclear factor κB (NFκB) and ets, to a ribbon-shaped circular structure without chemical modification, to increase its resistance to endonuclease for systemic administration. Intraperitoneal administration of ribbon-type decoy ODNs (R-ODNs) was performed in an elastase-induced rat AAA model. Fluorescent isothiocyanate (FITC)-labeled R-ODNs could be detected in macrophages migrating into the aneurysm wall, and NFκB and ets activity were simultaneously inhibited by chimeric R-ODN. Treatment with chimeric R-ODN significantly inhibited aortic dilatation, whereas conventional phosphorothioate decoy ODN failed to prevent aneurysm formation. Significant preservation of elastic fibers was observed with chimeric R-ODN, accompanied by a reduction of secretion of several proteases from macrophages. Activation of matrix metalloproteinase (MMP)-9 and MMP-12, but not MMP-2, was suppressed in the aneurysm wall by chimeric R-ODN, whereas recruitment of macrophages was not inhibited. Treatment with chimeric R-ODN also inhibited the secretion of cathepsin B and K from macrophages. Overall, the present study demonstrated that systemic administration of chimeric R-ODNs prevented aneurysm formation in a rat model. Further modification of the decoy strategy would provide a means of less invasive molecular therapy for human AAA.

We have performed the first-principles electronic structure calculation for the novel superconductor Ca4Al2O6Fe2As2 which has the smallest a lattice parameter and the largest As height from the Fe plane among the Fe-As superconductors. We find that one of the hole-like Fermi surfaces is missing around the Gamma point compared to the case of LaFeAsO. Analysis using the maximally-localized-Wannier-function technique indicates that the xy orbital becomes more localized as the As-Fe-As angle decreases. This induces rearrangement of bands, which results in the change of the Fermi-surface topology of Ca4Al2O6Fe2As2 from that of LaFeAsO. The strength of electron correlation is also evaluated using the constraint RPA method, and it turns out that Ca4Al2O6Fe2As2 is more correlated than LaFeAsO., 5 pages, 6 figures, 2 tables

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries and characterizations of strongly correlated electron materials and by requirements for understanding mechanisms of intriguing phenomena beyond a single-particle picture. A three-stage scheme is developed as renormalized multi-scale solvers (RMS) utilizing the hierarchical electronic structure in the energy space. It provides us with an ab initio downfolding of the global band structure into low-energy effective models followed by low-energy solvers for the models. The RMS method is illustrated with examples of several materials. In particular, we overview cases such as dynamics of semiconductors, transition metals and its compounds including iron-based superconductors and perovskite oxides, as well as organic conductors of kappa-ET type., 44 pages including 38 figures, to appear in J. Phys. Soc. Jpn. as an invited review paper

The favorable metabolic effects of telmisartan have been attributed to its angiotensin II receptor blockade and action as a partial agonist of peroxisome proliferator-activated receptor (PPAR)-gamma. We previously reported that administration of telmisartan markedly inhibited lipid accumulation in the liver in mice fed a high-fat diet. In the present study, we further examined the protective effect of telmisartan in a non-alcoholic steatohepatitis (NASH) model induced by feeding Wistar rats an L-methionine- and choline-deficient (MCA) diet. In the first experiment, rats were fed an MCA diet for 8 weeks with or without telmisartan (3 mg/kg/day). Liver fibrosis was observed by Masson trichrome staining, and co-treatment was shown to attenuate liver fibrosis. In the second experiment, Wistar rats were fed an MCA diet for 20 weeks, and telmisartan (3 mg/kg/day) was administered during weeks 0-20 as a preventive model or weeks 8-20 as a therapeutic model. As a result, telmisartan administration in both models significantly attenuated liver fibrosis and an increase in serum AST. Of importance, the HGF concentration in the liver was significantly increased in the telmisartan-treated group. Overall, telmisartan showed a potential action to improve NASH induced by an MCA diet, possibly due to increased HGF production through partial agonist of PPAR-gamma. These favorable characteristics of telmisartan as a partial agonist of PPAR-gamma may provide a benefit in the treatment of metabolic syndrome beyond its blood pressure-lowering effect.

We investigate the effect of electronic correlations onto the thermoelectricity of semiconductors and insulators. Appealing to model considerations, we study various many-body renormalizations that enter the thermoelectric response. We find that, contrary to the case of correlated metals, correlation effects do not per se enhance the Seebeck coefficient or the figure of merit, for the former of which we give an upper bound in the limit of vanishing vertex corrections. For two materials of current interest, ${\text{FeAs}}_{2}$ and ${\text{FeSb}}_{2}$, we compute the electronic structure and thermopower. We find ${\text{FeAs}}_{2}$ to be well described within density-functional theory and the therefrom deduced Seebeck coefficient to be in quantitative agreement with experiment. The capturing of the insulating ground state of ${\text{FeSb}}_{2}$, however, requires the inclusion of many-body effects, in which we succeed by applying the GW approximation. Yet, while we get qualitative agreement for the thermopower of ${\text{FeSb}}_{2}$ at intermediate temperatures, the tremendously large Seebeck coefficient at low temperatures is found to violate our upper bound, suggesting the presence of decisive (e.g., phonon mediated) vertex corrections.

We have investigated by first principles the electronic, vibrational, and structural properties of bct C4, a new form of crystalline sp{3} carbon recently found in molecular dynamics simulations of carbon nanotubes under pressure. This phase is transparent, dynamically stable at zero pressure, and more stable than graphite beyond 18.6 GPa. Coexistence of bct C4 with M carbon can explain better the x-ray diffraction pattern of a transparent and hard phase of carbon produced by the cold compression of graphite. Its structure appears to be intermediate between that of graphite and hexagonal diamond. These facts suggest that bct C4 is an accessible form of sp{3} carbon along the graphite-to-hexagonal diamond transformation path.

We feel uncomfortable when we communicate with Embodied Conversational Agents (ECAs). This is because they are unable to express their mental state on Emotions using their method of communication adequately. Especially in multi-user interaction, ECAs have to detect the mental states of each user in order to interact naturally. In addition, the mental state of a person may be affected by extrinsic factors, such as the states of people around. Physiological indices are useful to understand the mental states of a person. It was impractical for ECAs to measure physiological indices of users. In this study, we experimentally investigated whether we could detect intrinsic “involvement, enjoyment, and/or excitement” (“I-measure”) of a person and the extrinsic “I-measure.” That was a social atmosphere of “I-measure,” using visual information. As a result, both intrinsic and extrinsic “I-measure” could be detected by moving distances and speeds of a user’s motion. Each threshold to detect motions was different: The threshold to detect extrinsic “I-measure” was lower than that of intrinsic “I-measure.” We then proposed a method to detect the “I-measure” of a person and an atmosphere of “I-measure” in a multi-user interaction.

In materials like transition metals oxides where electronic Coulomb correlations impede a description in terms of standard band-theories, the application of genuine many-body techniques is inevitable. Interfacing the realism of density-functional based methods with the virtues of Hubbard-like Hamiltonians, requires the joint ab initio construction of transfer integrals and interaction matrix elements (like the Hubbard U) in a localized basis set. In this work, we employ the scheme of maximally localized Wannier functions and the constrained random phase approximation to create effective low-energy models for Manganese monoxide, and track their evolution under external pressure. We find that in the low pressure antiferromagnetic phase, the compression results in an increase of the bare Coulomb interaction for specific orbitals. As we rationalized in recent model considerations [Phys. Rev. B 79, 235133 (2009)], this seemingly counter-intuitive behavior is a consequence of the delocalization of the respective Wannier functions. The change of screening processes does not alter this tendency, and thus, the screened on-site component of the interaction - the Hubbard U of the effective low-energy system - increases with pressure as well. The orbital anisotropy of the effects originates from the orientation of the orbitals vis-a-vis the deformation of the unit-cell. Within the high pressure paramagnetic phase, on the other hand, we find the significant increase of the Hubbard U is insensitive to the orbital orientation and almost exclusively owing to a substantial weakening of screening channels upon compression., Comment: 13 pages, 6 figures

The role of electronic Coulomb correlations in iron-based superconductors is an important open question. We provide theoretical evidence for strong correlation effects in the FeSe compound, based on dynamical mean field calculations. A lower Hubbard band is found in the spectral properties. Moreover, together with significant orbital-dependent mass enhancements, we find that the normal state is a bad metal over an extended temperature range, implying a non-Fermi liquid. Predictions for angle-resolved photoemission spectroscopy are made., Comment: 5 pages, 5 figures, published version

We sometimes have difficulities to treat fistulae which are formed due to anastomotic leakage after surgery for gastrointestinal disease. Here we describe our study of infusing fibrin glue to such fistulae which could successfully close them. From May 1988 to October 1989, 321 cases underwent operation of GI tract. Anastomotic leakage was recognized in 27 cases, and 12 were subjected to this study. The patients were comprized of each 6 males and females, and had undergone total gastrectomy in 5, pancrreatoduodenectomy in 3, rectal amputation in 3, and other in one. Each patient received conservative treatment for 2 weeks to 5 months, which could not yield cure. Then fibrin glue was infused, and in 9 cases fistulae were closed and cured. Excepting such fistulae as those producing sustained and large quantity of exudate, those in acute stage of infection, and those infiltrated by a tumor, this technique is able to heal almost intractable fistulae for a short period without any surgical treatment. Extremely effective this method would be recommended.