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21.
Koji Kano Ryuhei Nishiyabu 《Journal of inclusion phenomena and macrocyclic chemistry》2002,44(1-4):355-359
A general mechanism for chiral recognition by native and modified cyclodextrins hasbeen proposed by reconsidering the data reported so far. Cyclodextrins in aqueoussolution adopt asymmetrically twisted structures, which seems to be the origin of chiralrecognition. 相似文献
22.
S Matsuo N Sakaguchi E Obuchi K Nakano R C Perera T Watanabe T Matsuo H Wakita 《Analytical sciences》2001,17(1):149-153
Ni L- and Ti L-edge as well as Ti K-edge X-ray absorption experiments for TiO2 thin films and Ni-doped TiO2 thin films coated on glass plates were performed using synchrotron radiation to investigate the structures around Ni and Ti ions in the films. The obtained spectra were compared with the results of theoretical calculations. It has consequently been found that the spectral features were affected by a change in the oxidizing form of Ni ions due to hydrogen reduction, by the charge variation and/or slight orbital splitting of Ti ions, and by the magnitude of the interaction between the center Ti ion and neighboring Ti ions. 相似文献
23.
Hironori Ohashi Hiroyuki Ezoe Yoshihiro Okaue Yasuhiro Kobayashi Shuji Matsuo Tsutomu Kurisaki Akane Miyazaki Hisanobu Wakita Takushi Yokoyama 《Analytical sciences》2005,21(7):789-793
The effect of UV (ultraviolet) irradiation on the adsorption of Au(III) ions on manganese dioxide and their reduction to Au(0) (gold with 0 valence state) was investigated using XPS (X-ray photoelectron spectroscopy) and 197Au M?ssbauer spectroscopy. The UV irradiation accelerated the adsorption and the reduction. From the fact that the proportion of Au(0) estimated from Au 4f XPS spectra for surface analysis was significantly smaller than that from 197Au M?ssbauer spectra for bulk analysis, we deduced that Au(0) was interpenetrated to the inside of manganese dioxide (into deeper places than about 30 A) where XPS is impossible to detect. The content of surface hydroxyl groups on manganese dioxide also increased due to the UV irradiation. The relationship between the charge in the content of hydroxyl groups and the interpenetration of Au(0) is discussed. 相似文献
24.
Kiminori Itoh Tohru Okamoto Shuhei Wakita Hiroshi Niikura Masayuki Murabayashi 《应用有机金属化学》1991,5(4):295-301
Thin films of peroxohetero(carbon)polytungstic acid (CW-HPA) and carbon-free isopolytungstic acid (W-IPA) were prepared, and examined in terms of optical and etching properties. Thermal decomposition was found to give good results in removing excess hydrogen peroxide (H2O2) during the preparation of CW-HPA and W-IPA. It was shown for the first time that thin films of CW-HPA and W-IPA have very high refractive indices (larger than 2.0) when sufficiently dried. Optical waveguide (OWG) characteristics of these films were examined using a slab-type OWG structure and ARROW (Antiresonance Reflection Optical Waveguide)-type structures. An embossing technique was applied to make diffractional grating couplers. 相似文献
25.
Cover Picture: Electron–Proton Decoupling in Excited‐State Hydrogen Atom Transfer in the Gas Phase (Angew. Chem. Int. Ed. 50/2015)
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26.
Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini‐protein,chignolin
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The conformational samplings are indispensible for obtaining reliable canonical ensembles, which provide statistical averages of physical quantities such as free energies. However, the samplings of vast conformational space of biomacromolecules by conventional molecular dynamics (MD) simulations might be insufficient, due to their inadequate accessible time‐scales for investigating biological functions. Therefore, the development of methodologies for enhancing the conformational sampling of biomacromolecules still remains as a challenging issue in computational biology. To tackle this problem, we newly propose an efficient conformational search method, which is referred as TaBoo SeArch (TBSA) algorithm. In TBSA, an inverse energy histogram is used to select seeds for the conformational resampling so that states with high frequencies are inhibited, while states with low frequencies are efficiently sampled to explore the unvisited conformational space. As a demonstration, TBSA was applied to the folding of a mini‐protein, chignolin, and automatically sampled the native structure (Cα root mean square deviation < 1.0 Å) with nanosecond order computational costs started from a completely extended structure, although a long‐time 1‐µs normal MD simulation failed to sample the native structure. Furthermore, a multiscale free energy landscape method based on the conformational sampling of TBSA were quantitatively evaluated through free energy calculations with both implicit and explicit solvent models, which enable us to find several metastable states on the folding landscape. © 2015 Wiley Periodicals, Inc. 相似文献
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In systematic research on a series of new nonlinear organic materials, we found that Bis (4-nitrophenoxy) methane (BNPM) showed a large intensity of second harmonic light, which was 4.4 times as large as that of urea crystal by powder technique and easily crystallized from a solution. The crystal structure of BNPM, obtained by the X-ray diffraction method, was orthorhombic, space group P21212 (point group 222), with unit-sell dimension a = 10.205 Å; b = 12.854 Å; c = 4.8822 Å. In addition, we found that the absorption edge of BNPM was 430 nm with a 0.9-mm-thick crystal, and we observed the second harmonic light with BNPM single crystal at the wavelength of 1064 nm and in the range from 906 nm to 990 nm. 相似文献
30.
Hisao Yamashige Shuji Matsuo Tsutomu Kurisaki Rupert C C Perera Hisanobu Wakita 《Analytical sciences》2005,21(3):309-314
X-ray absorption near edge structure (XANES) measurements at the C, N, and Fe K absorption edges were performed for iron(III)-tetraphenylporphyrin (FeTPP), iron(III)-tetrakis(p-carboxyphenyl)porphyrin (FeTCPP), and iron(III)-tetrakis(p-sulfonatophenyl)porphyrin (FeTSPP). The spectral shapes differ in the Fe K XANES, but not in C and N K XANES among FeTPP, FeTCPP, and FeTSPP. Crosschecks of XANES data for C, N, and Fe K absorption edges in combination with discrete variational (DV)-Xalpha molecular orbital (MO) calculations indicate that each p-electron-withdrawing group on four meso-phenyl substitutes in an Fe(III)-porphyrin complex brings about a unique electron state through the complex because of the electron-withdrawal strength, itself. Consequently, they affect the positive charge of the center Fe(III) ion. 相似文献