An application of fragment interaction analysis based on local MP2

We have developed a method named ‘fragment interaction analysis based on local MP2’ (abbreviated as FILM). This method enables us to decompose the interaction energy associated with dispersion interactions into contributions of localized occupied orbitals. In this study, the basis set dependence of the results derived from FILM was examined. The results suggested that the individual ratio of pair correlation energies of selected orbital pairs to the total dispersion interaction was almost independent of the basis set size. As an illustrative example, detailed analysis was performed on the human immunodeficiency virus type 1 protease complexed with lopinavir molecule.     

Dedekind symbols with plus reciprocity laws

Dedekind symbols are generalizations of the classical Dedekind sums (symbols), and the symbols are determined uniquely by their reciprocity laws, up to an additive constant. For Dedekind symbols D and F, we can consider two kinds of reciprocity laws: D(p,q)−D(q,−p)=R(p,q) and F(p,q)+F(q,−p)=T(p,q). The first type, which we call minus reciprocity laws, have been studied extensively. On the contrary, the second type, which we call plus reciprocity laws, have not yet been investigated. In this note we study fundamental properties of Dedekind symbols with plus reciprocity law F(p,q)+F(q,−p)=T(p,q). We will see that there is a fundamental difference between Dedekind symbols with minus and plus reciprocity laws.     

Enhancement of the Lewis acidity by substitution of sulfur-containing hetero aromatics in triarylboranes

Triarylboranes bearing two thiophene, dimethylthiophene, or benzothiophene units were synthesized. X-ray crystallographic analysis revealed the planar structure around the boron atom and non-bonding S-S interaction of the thiophene. They exhibited several intense absorption bands in the UV region. They were stable in the air for months and showed extremely strong Lewis acidities.     

Mesostructured organosilica with a 9-mesityl-10-methylacridinium bridging unit: photoinduced charge separation in the organosilica framework

Polycondensation of 9-mesityl-10-methylacridinium-bridged organosilane in the presence of a nonionic surfactant yielded a mesostructured organosilica solid with a functional framework that exhibited long-lived photoinduced charge separation.     

Reduction of thermal fluctuations in a cryogenic laser interferometric gravitational wave detector

The thermal fluctuation of mirror surfaces is the fundamental limitation for interferometric gravitational wave (GW) detectors. Here, we experimentally demonstrate for the first time a reduction in a mirror's thermal fluctuation in a GW detector with sapphire mirrors from the Cryogenic Laser Interferometer Observatory at 17 and 18 K. The detector sensitivity, which was limited by the mirror's thermal fluctuation at room temperature, was improved in the frequency range of 90 to 240 Hz by cooling the mirrors. The improved sensitivity reached a maximum of 2.2×10(-19) m/√Hz at 165 Hz.     

Characterization of atmospheric tritiated water concentration in the vicinity of the fukushima daiichi nuclear power plant

Journal of Radioanalytical and Nuclear Chemistry - This paper discusses the spatiotemporal variation in atmospheric tritiated water (HTO) concentration near the Fukushima Daiichi Nuclear Power...     

Macroscopic Polarization Change of Mononuclear Valence Tautomeric Cobalt Complexes Through the Use of Enantiopure Ligand

The crystallization of a complex having electron transfer properties in a polar space group can induce the polarization switching of a crystal in a specific direction, which is attractive for the development of sensors, memory devices, and capacitors. Unfortunately, the probability of crystallization in a polar space group is usually low. Noticing that enantiopure compounds crystallize in Sohncke space groups, this paper reports a strategy for the molecular design of non-ferroelectric polarization switching crystals based on the use of intramolecular electron transfer and chirality. In addition, this paper describes the synthesis of a mononuclear valence tautomeric (VT) cobalt complex bearing an enantiopure ligand. The introduction of enantiomer enables the crystallization of the complex in the polar space group (P2₁). The polarization of the crystals along the b-axis direction is not canceled out and the VT transition is accompanied by a change in the macroscopic polarization of the polar crystal. Polarization switching via electron transfer is realized at around room temperature.     

Observational constraints on loop quantum cosmology

In the inflationary scenario of loop quantum cosmology in the presence of inverse-volume corrections, we give analytic formulas for the power spectra of scalar and tensor perturbations convenient to compare with observations. Since inverse-volume corrections can provide strong contributions to the running spectral indices, inclusion of terms higher than the second-order runnings in the power spectra is crucially important. Using the recent data of cosmic microwave background and other cosmological experiments, we place bounds on the quantum corrections.