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Inui, Yuji,Shiro, Motoo,Fukuzumi, Shunichi,Kojima, Takahiko The Royal Society of Chemistry 2013 Organic & biomolecular chemistry Vol.11 No.5
<P>The formation of guanine quartets with 9-isopropylguanine (<SUP>i</SUP>PG) is discussed in organic solvents. Crystal structures of the <SUP>i</SUP>PG quartets were determined by X-ray crystallography with template cations (Na<SUP>+</SUP> and Ca<SUP>2+</SUP>) and the structure without a template cation was also obtained by virtue of the stabilization by intermolecular hydrogen bonding with water molecules of crystallization. The difference in the quartet formation of <SUP>i</SUP>PG in the presence and absence of a template cation was clearly demonstrated by <SUP>1</SUP>H NMR measurements in CDCl<SUB>3</SUB>–CH<SUB>3</SUB>OH mixed solvents. The quartet formation is mainly governed by the enthalpy gain due to the electrostatic interaction between the O6 oxygen in <SUP>i</SUP>PG and the template cations in the presence of the cations rather than the intermolecular hydrogen bonding, while desolvation of <SUP>i</SUP>PG is the dominant factor for the formation in the absence of cations. In the presence of Na<SUP>+</SUP> and Ca<SUP>2+</SUP>, Δ<I>H</I> and Δ<I>S</I> values in the formation of <SUP>i</SUP>PG-4–Na<SUP>+</SUP> and <SUP>i</SUP>PG-4–Ca<SUP>2+</SUP> complexes were determined to be Δ<I>H</I> = −8.4 kcal mol<SUP>−1</SUP> and Δ<I>S</I> = +50 cal mol<SUP>−1</SUP> K<SUP>−1</SUP> for Na<SUP>+</SUP> and Δ<I>H</I> = −12.9 kcal mol<SUP>−1</SUP> and Δ<I>S</I> = +34 cal mol<SUP>−1</SUP> K<SUP>−1</SUP> for Ca<SUP>2+</SUP> on the basis of van't Hoff plots attained from the results of temperature-dependent UV-Vis spectroscopic measurements.</P> <P>Graphic Abstract</P><P>Formation of ‘naked’ G-quartets was elucidated on the basis of crystal structures and thermodynamic analysis. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c2ob26877a'> </P>
Thickness and clearance visualization based on distance field of 3D objects
Inui, Masatomo,Umezun, Nobuyuki,Wakasaki, Kazuma,Sato, Shunsuke Society for Computational Design and Engineering 2015 Journal of computational design and engineering Vol.2 No.3
This paper proposes a novel method for visualizing the thickness and clearance of 3D objects in a polyhedral representation. The proposed method uses the distance field of the objects in the visualization. A parallel algorithm is developed for constructing the distance field of polyhedral objects using the GPU. The distance between a voxel and the surface polygons of the model is computed many times in the distance field construction. Similar sets of polygons are usually selected as close polygons for close voxels. By using this spatial coherence, a parallel algorithm is designed to compute the distances between a cluster of close voxels and the polygons selected by the culling operation so that the fast shared memory mechanism of the GPU can be fully utilized. The thickness/clearance of the objects is visualized by distributing points on the visible surfaces of the objects and painting them with a unique color corresponding to the thickness/clearance values at those points. A modified ray casting method is developed for computing the thickness/clearance using the distance field of the objects. A system based on these algorithms can compute the distance field of complex objects within a few minutes for most cases. After the distance field construction, thickness/clearance visualization at a near interactive rate is achieved.
Inui, Yuji,Miyazaki, Soushi,Ohkubo, Kei,Fukuzumi, Shunichi,Kojima, Takahiko WILEY‐VCH Verlag 2012 Angewandte Chemie Vol.124 No.19
<P><B>Potentialkontrolle</B>: Ein Ru<SUP>II</SUP>‐gebundenes Pterin bildet durch Drei‐Punkt‐Erkennung ein stabiles Wasserstoffbrückenaddukt mit einem Guaninderivat. Eine große positive Verschiebung des Reduktionspotentials des Pterinliganden von bis zu +320 mV wird beobachtet (siehe Bild). Beim Thyminderivat tritt ein anderer Wasserstoffbrückenmodus auf. Die Regulation von Redoxpotentialen eines Pterin‐Coenzyms durch nichtkovalente Wechselwirkungen wird demonstriert.</P>
Inui, Yuji,Shiro, Motoo,Kusukawa, Takahiro,Fukuzumi, Shunichi,Kojima, Takahiko The Royal Society of Chemistry 2013 Dalton transactions Vol.42 No.8
<P>[Ir<SUB>6</SUB>(μ-alloCl<SUB>2</SUB><SUP>2−</SUP>)<SUB>3</SUB>(Cp*)<SUB>6</SUB>(OH)<SUB>3</SUB>](PF<SUB>6</SUB>)<SUB>3</SUB> (<B>1</B>) having 7,8-dichloroalloxazine dianion (alloCl<SUB>2</SUB><SUP>2−</SUP>) as bridging ligands was synthesized and characterized by X-ray crystallography, spectroscopic and electrochemical measurements. The alloxazine ligands showed unprecedented coordination modes to link the six Ir(<SMALL>III</SMALL>) centres. The complex exhibited remarkable stability and reversible six-electron redox processes at the bridging alloxazine ligands in organic solvents. The first reversible reduction process occurred on each of three alloxazine ligands in <B>1</B> to produce a three-electron-reduced species, [Ir<SUP>III</SUP><SUB>6</SUB>Cp*<SUB>6</SUB>(μ-alloCl<SUB>2</SUB>&z.rad;<SUP>3−</SUP>)<SUB>3</SUB>(OH)<SUB>3</SUB>], and was observed as an apparent one-step reduction process at −0.65 V (<I>vs</I>. Fc<SUP>0/+</SUP>). The second reversible reduction process on each of the three alloxazine ligands in <B>1</B> was recorded at almost the same potential, −0.78 V (<I>vs</I>. Fc<SUP>0/+</SUP>), to afford the six-electron-reduced form, [Ir<SUP>III</SUP><SUB>6</SUB>Cp*<SUB>6</SUB>(μ-alloCl<SUB>2</SUB><SUP>4−</SUP>)<SUB>3</SUB>(OH)<SUB>3</SUB>]<SUP>3−</SUP>. The radical anion of the alloxazine derivative was detected by EPR measurements at room temperature. After the six-electron reduction of <B>1</B> with cobaltocene, the backward oxidation processes of reduced forms with <I>p</I>-chloranil were traced by UV-Vis spectroscopy to confirm the recovery of the original spectrum of <B>1</B>.</P> <P>Graphic Abstract</P><P>An alloxazine-bridged hexanuclear Ir(<SMALL>III</SMALL>) complex was synthesized and characterized. The complex exhibited two-step reversible reduction processes in CH<SUB>3</SUB>CN solution. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c2dt32535g'> </P>
Inui, Yuji,Fukuzumi, Shunichi,Kojima, Takahiko The Royal Society of Chemistry 2013 Dalton transactions Vol.42 No.11
<P>Formation of a π–π stacked assembly between a Na<SUP>+</SUP>-templated G-quartet and octaethylporphyrinatonickel(<SMALL>II</SMALL>) was observed by spectroscopic methods in methanol/chloroform and the formation dynamics of the assembly was elucidated.</P> <P>Graphic Abstract</P><P>The direct interaction between a G-quartet and octaethylporphyrinatonickel(<SMALL>II</SMALL>) was observed in organic solvents by spectroscopic measurements. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c3dt33034f'> </P>
Visualizing sphere-contacting areas on automobile parts for ECE inspection
Inui, Masatomo,Umezun, Nobuyuki,Kitamura, Yuuki Society for Computational Design and Engineering 2015 Journal of computational design and engineering Vol.2 No.1
To satisfy safety regulations of Economic Commission for Europe (ECE), the surface regions of automobile parts must have a sufficient degree of roundness if there is any chance that they could contact a sphere of 50.0 mm radius (exterior parts) or 82.5 mm radius (interior parts). In this paper, a new offset-based method is developed to automatically detect the possible sphere-contacting shape of such parts. A polyhedral model that precisely approximates the part shape is given as input, and the offset shape of the model is obtained as the Boolean union of the expanded shapes of all surface triangles. We adopt a triple-dexel representation of the 3D model to enable stable and precise Boolean union computations. To accelerate the dexel operations in these Boolean computations, a new parallel processing method with a pseudo-list structure and axis-aligned bounding box is developed. The possible sphere-contacting shape of the part surface is then extracted from the offset shape as a set of points or a set of polygons.
Inui Hiroshi 한국외국어대학교 일본연구소 2014 日本硏究 Vol.0 No.61
The purpose of this study is to find the conditions that a transitive Chinese loanword verb “VNする(suru)”is also used as a intransitive Chinese loanword verb “VNする(suru)”in place of “VNされる(sareru)”. The condition is “when Y(object) is separated from X(agent)”=“Transitivity from X to Y become weak”. A transitive Chinese loanword verb “VNする(suru)” with characteristics of “Y is separated from X” is weaker than a prototypical transitive verb. So a passive verb “VNされる(sareru)” corresponding to the “VNする(suru)” become weak in affectedness. With the weakening of affectedness, a passive verb “VNされる(sareru)” begins toward the side of a intransitive verb “VNする(suru)”. As a result, a passive verb “VNされる(sareru)” and a intransitive verb “VNする(suru)” will be exchangeable.