XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: Accurate study with SAC/SAC‐CI combined with dipped adcluster model

O1s core‐electron binding energies (CEBE) of the atomic oxygens on different Ag surfaces were investigated by the symmetry adapted cluster‐configuration interaction (SAC‐CI) method combined with the dipped adcluster model, in which the electron exchange between bulk metal and adsorbate is taken into account properly. Electrophilic and nucleophilic oxygens (O_elec and O_nuc) that might be important for olefin epoxidation in a low‐oxygen coverage condition were focused here. We consider the O1s CEBE as a key property to distinguish the surface oxygen states, and series of calculation was carried out by the Hartree–Fock, Density functional theory, and SAC/SAC‐CI methods. The experimental information and our SAC/SAC‐CI results indicate that O_elec is the atomic oxygen adsorbed on the fcc site of Ag(111) and that O_nuc is the one on the reconstructed added‐row site of Ag(110) and that one‐ and two‐electron transfers occur, respectively, to the O_elec and O_nuc adclusters from the silver surface. © 2013 Wiley Periodicals, Inc.     

Investigation of radon and thoron concentrations in a landmark skyscraper in Tokyo

The temporal variation of the radon concentration, and the radon and thoron concentrations every 3 months for a year were measured using two types of devices in a landmark skyscraper, the Tokyo Metropolitan Government Daiichi Building. In the measurement of temporal variation of the radon concentration using a pulse type ionization chamber, the average radon concentration was 21 ± 13 Bq m^?3 (2–68 Bq m^?3). The measured indoor radon concentration had a strong relationship with the operation of the mechanical ventilation system and the activities of the office workers. The radon concentration also increased together with temperature. Other environmental parameters, such as air pressure and relative humidity, were not related to the radon concentration. In the long-term measurements using a passive radon and thoron discriminative monitor, no seasonal variation was observed. The annual average concentrations of radon and thoron were 16 ± 8 and 16 ± 7 Bq m^?3, respectively. There was also no relationship between the two concentrations. The annual average effective dose for office workers in this skyscraper was estimated to be 0.08 mSv y^?1 for 2000 working hours per year. When considering the indoor radon exposure received from their residential dwellings using the annual mean radon concentration indoors in Japan (15.5 Bq m^?3), the annual average effective dose was estimated to be 0.37 mSv y^?1. This value was 31 % of the worldwide average annual effective dose.     

Smectic A and smectic C materials: partially deuteriated chiral liquid crystals (S)-(-)-2-methylbuty 4-(4-(d13)-hexyloxyphenyl)benzoate and (S)-(-)-2-methylbutyl 4-(4-(d17)-octyloxyphenyl)benzoate

In order to study the difference in microscopic orientation of ferro- and antiferroelectric liquid crystalline molecules, we synthesized the partially deuteriated chiral compounds, (S)-(^-)-2-methylbutyl 4-(4-(d₁₃)-hexyloxy- and (S)-(^-)-2-methylbutyl 4-(4-(d₁₇)-octyloxy-phenyl)benzoates. Fundamental physical properties such as phase transition temperatures, spontaneous polarization and tilt angle were determined. Polarized FTIR measurements were also made to provide information on molecular structure and orientation.     

Unlocking the Hydrolytic Mechanism of GH92 α-1,2-Mannosidases: Computation Inspires the use of C-Glycosides as Michaelis Complex Mimics

The conformational changes in a sugar moiety along the hydrolytic pathway are key to understand the mechanism of glycoside hydrolases (GHs) and to design new inhibitors. The two predominant itineraries for mannosidases go via ^OS₂→B_2,5→¹S₅ and ³S₁→³H₄→¹C₄. For the CAZy family 92, the conformational itinerary was unknown. Published complexes of Bacteroides thetaiotaomicron GH92 catalyst with a S-glycoside and mannoimidazole indicate a ⁴C₁→⁴H₅/¹S₅→¹S₅ mechanism. However, as observed with the GH125 family, S-glycosides may not act always as good mimics of GH's natural substrate. Here we present a cooperative study between computations and experiments where our results predict the E₅→B_2,5/¹S₅→¹S₅ pathway for GH92 enzymes. Furthermore, we demonstrate the Michaelis complex mimicry of a new kind of C-disaccharides, whose biochemical applicability was still a chimera.     

Intrinsic impurities in glass alkali-vapor cells

We report NMR measurements of metallic (133)Cs in glass cells. The solid-liquid phase transition was studied by observing the NMR peaks arising from these two phases; surprisingly, many cells yielded two additional NMR peaks below the melting point. We attribute these signals to two distinct impurities which can dissolve in the liquid alkali metal and affect its chemical shift. Intentional contamination of cesium cells with O(2) confirms this hypothesis for one peak. The other contaminant remains unknown but can appear in evacuated cells. Similar effects have been seen in (87)Rb cells.     

Observation of two resonant structures in e+ e- -->pi+ pi- psi(2S) via initial-state radiation at Belle

The cross section for e+ e- --> pi+ pi- psi(2S) between threshold and sqrt[s]=5.5 GeV is measured using 673 fb(-1) of data on and off the Upsilon(4S) resonance collected with the Belle detector at KEKB. Two resonant structures are observed in the pi+ pi- psi(2S) invariant-mass distribution, one at 4361 +/- 9 +/- 9 MeV/c2 with a width of 74 +/- 15 +/- 10 MeV/c2, and another at 4664 +/- 11 +/- 5 MeV/c2 with a width of 48 +/- 15 +/- 3 MeV/c2, if the mass spectrum is parametrized with the coherent sum of two Breit-Wigner functions. These values do not match those of any of the known charmonium states.     

Measurement of Einstein-Podolsky-Rosen-type flavor entanglement in Upsilon(4S) --> B0 B0 decays

The neutral B meson pair produced at the Upsilon(4S) should exhibit a nonlocal correlation of the type discussed by Einstein, Podolsky, and Rosen. We measure this correlation using the time-dependent flavor asymmetry of semileptonic B(0) decays, which we compare with predictions from quantum mechanics and two local realistic models. The data are consistent with quantum mechanics, and inconsistent with the other models. Assuming that some B pairs disentangle to produce B(0) and B(0) with definite flavor, we find a decoherent fraction of 0.029 +/ -0.057, consistent with no decoherence.     

Measurements of branching fractions for B --> K pi and B --> pi pi decays

We report measurements of branching fractions for B --> K pi and B --> pi pi decays based on a data sample of 449 x 10(6) BB[over] pairs collected at the Upsilon(4S) resonance with the Belle detector at the KEKB asymmetric-energy e(+)e(-) collider. We also measure the ratios of partial widths for B-->Kpi decays, namely R(c) identical with 2Gamma(B(+) --> K(+) pi(0))/Gamma(B(+) --> K(0) pi(+)) = 1.08+/-0.06+/-0.08 and R(n) identical with Gamma(B(0) --> K(+) pi(-))/2 Gamma(B(0) --> K(0) pi(0)) = 1.08+/-0.08+/-0.08, where the first and the second errors are statistical and systematic, respectively. These ratios are sensitive to enhanced electroweak penguin contributions from new physics; the new measurements are, however, consistent with standard model expectations.     

Observation of a charmoniumlike state produced in association with a J/psi in e+e- annihilation at sqrt[s] approximately equal to 10.6 GeV

We report the first observation of a charmoniumlike state recoiling from the J/psi in the inclusive process e+e- -->J/psi+anything at a mass of (3.943+/-0.006+/-0.006) GeV/c{2}. We also observe the decay of this state into D*D[over ] and determine its intrinsic width to be less than 52 MeV/c{2} at the 90% C.L. These results are obtained from a 357 fb{-1} data sample collected with the Belle detector near the Upsilon(4S) resonance, at the KEKB asymmetric-energy e+e- collider.     

Measurement of inclusive Ds, D0, and J/psi rates and determination of the Bs(*)Bs(*) production fraction in bb Events at the Upsilon(5S) resonance

The inclusive production of D(s), D(0), and J/psi mesons is studied using a 1.86 fb(-1) data sample collected on the Upsilon(5S) resonance with the Belle detector at the KEKB asymmetric-energy e(+)e(-) collider. The number of bb events in this Upsilon(5S) data sample is determined. We measure the branching fractions B(Upsilon(5S)-->D(s)X)/2=(23.6+/-1.2+/-3.6)%, B(Upsilon(5S)-->D(0)X)/2=(53.8+/-2.0+/-3.4)%, and B(Upsilon(5S)-->J/psiX)/2=(1.030+/-0.080+/-0.067)%. From the D(s) and D(0) inclusive branching fractions the ratio f(s)=(18.0+/-1.3+/-3.2)% of B(s)(*)B(s)(*) to the total bb quark pair production at the Upsilon(5S) energy is obtained in a model-dependent way.