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1.
Ab initio materials design for transparent-conducting-oxide-based new-functional materials 总被引:1,自引:0,他引:1
H. Katayama-Yoshida K. Sato H. Kizaki H. Funashima I. Hamada T. Fukushima V.A. Dinh M. Toyoda 《Applied Physics A: Materials Science & Processing》2007,89(1):19-27
Based upon ab initio electronic structure calculations for delafossite CuAlO2 and ZnO, we report on the design of new-functional materials for transparent conducting oxides (TCO), such as (i) low-resistive
p-type ZnO and CuAlO2 by co-doping, (ii) high-efficiency thermoelectric power in CuAlO2 (ZT>3) by p-type doping, (iii) half-metallic ferromagnetism in transition-metal-impurity doped CuAlO2 and ZnO-based diluted magnetic semiconductors, and (iv) CaO, MgO, SrO and BaO based DMS without transition metal impurities.
We also discuss the implementation of the self-interaction correction to our materials design method.
PACS 61.72.Bb; 61.72.Jj; 71.15.Mb; 72.15.Jf; 82.75.-d 相似文献
2.
Shin-ichi Wada Masahiko Takigawa Kazuhiro Matsushita Hiroyuki Kizaki Kenichiro Tanaka 《Surface science》2007,601(18):3833-3837
Methyl mercaptoacetate (MA) on Cu(1 1 1) surface was investigated using synchrotron radiation-based X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. MA adsorbs on the surface via thiolate formation and weak interaction of the carbonyl group with the surface. Two different adsorption states previously reported for methanethiolate and ethanethiolate were confirmed, besides atomic sulfur. NEXAFS measurements support gauche-type conformation of MA whose skeleton lies on the surface. 相似文献
3.
Preferential 5‐Methylcytosine Oxidation in the Linker Region of Reconstituted Positioned Nucleosomes by Tet1 Protein
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Seiichiro Kizaki Tingting Zou Dr. Yue Li Dr. Yong‐Woon Han Dr. Yuki Suzuki Prof. Dr. Yoshie Harada Prof. Dr. Hiroshi Sugiyama 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(46):16598-16601
Tet (ten–eleven translocation) family proteins oxidize 5‐methylcytosine (mC) to 5‐hydroxymethylcytosine (hmC), 5‐formylcytosine (fC), and 5‐carboxycytosine (caC), and are suggested to be involved in the active DNA demethylation pathway. In this study, we reconstituted positioned mononucleosomes using CpG‐methylated 382 bp DNA containing the Widom 601 sequence and recombinant histone octamer, and subjected the nucleosome to treatment with Tet1 protein. The sites of oxidized methylcytosine were identified by bisulfite sequencing. We found that, for the oxidation reaction, Tet1 protein prefers mCs located in the linker region of the nucleosome compared with those located in the core region. 相似文献
4.
Misawa T Aoyama H Furuyama T Dodo K Sagawa M Miyachi H Kizaki M Hashimoto Y 《Chemical & pharmaceutical bulletin》2008,56(10):1490-1495
Benzhydrol-type analogs of 1'-acetoxychavicol acetate (ACA) were developed as inhibitors of human leukemia HL-60 cell growth based on quantitative structure-activity relationship (QSAR) analysis. An analog containing an anthracenyl moiety (8) was a potent inhibitor with the IC(50) value of 0.12 microM. 相似文献
5.
In order to demonstrate the adsorption of the nitrogen monoxide molecule (NO) on the LaO (001) surface of LaFeO3, we perform simulations based on density functional theory. The generalized gradient approximation (GGA) for the exchange-correlation energy functional indicates that the electronic state of the LaFeO3 bulk is an anti-ferromagnetic insulator with a local magnetic moment of 4.1 μB at each Fe atom. Using the ultrasoft pseudo-potential method with spin-polarized GGA, fully optimized internal parameters as well as charge and spin density are determined for the NO-adsorbed structure prepared in a slab model. The calculated adsorption energy of NO is around ? 1.4 eV on the LaO (001) surface of LaFeO3. This value decreases down to ? 4.46 eV at an oxygen vacancy site, where the nitrogen atom of NO is embedded in the 1st LaO layer forming a bond with Fe in the 2nd FeO layer. 相似文献
6.
Iwasaki H Morimoto K Koh M Okamura T Wakasa K Wakasa T Kinoshita H 《Magnetic resonance imaging》2004,22(2):285-290
A 63-year-old woman was found to have a left breast mass after quadrantectomy and radiation for bilateral breast cancer on postoperative cyclic examination. Intramammary recurrence could not be excluded by physical examination, mammography, or ultrasound examination. MR imaging with fat suppression technique revealed an oil-containing lesion, indicating fat necrosis. It was confirmed histologically that the mass-forming lesion included no cancer tissue. MR imaging with fat suppression technique appears to be a promising method for identification of postoperative mass lesions of the breast. 相似文献
7.
Color Tuning of the Aggregation‐Induced Emission of Maleimide Dyes by Molecular Design and Morphology Control
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Dr. Hiroaki Imoto Kohei Kizaki Dr. Seiji Watase Dr. Kimihiro Matsukawa Prof. Kensuke Naka 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(34):12105-12111
Aggregation‐induced emission (AIE)‐active maleimide dyes, namely, 2‐p‐toluidino‐N‐p‐tolylmaleimide, 3‐phenyl‐2‐toluidino‐N‐p‐tolylmaleimide, 2‐p‐thiocresyl‐3‐p‐toluidino‐N‐p‐tolylmaleimide, and 2,3‐dithiocresyl‐N‐arylmaleimides, were synthesized by facile synthetic procedures. The dyes show intense emission in the solid state, and emission colors were controlled from green (λmax=527 nm) to orange (λmax=609 nm) by varying the substituents at the 2‐ and 3‐positions of the maleimide and the packing structures in the solid state. 2,3‐Disubstituted maleimide dyes effectively underwent redshifts of their emission wavelength. Furthermore, some of the dyes exhibited mechanochromism and polymorphism, and their emission properties were dramatically dependent on the morphology of the solid samples. The mechanisms of the emission behaviors were investigated by X‐ray diffraction. The substituent of the nitrogen atom of the maleimide ring affected the intermolecular interactions and short contacts, which were observed by single crystal X‐ray crystallography, to result in completely different emission properties. 相似文献
8.
Nucleosome Assembly Alters the Accessibility of the Antitumor Agent Duocarmycin B2 to Duplex DNA
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Tingting Zou Seiichiro Kizaki Dr. Ganesh N. Pandian Prof. Hiroshi Sugiyama 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(26):8756-8758
To evaluate the reactivity of antitumor agents in a nucleosome architecture, we conducted in vitro studies to assess the alkylation level of duocarmycin B2 on nucleosomes with core and linker DNA using sequencing gel electrophoresis. Our results suggested that the alkylating efficiencies of duocarmycin B2 were significantly decreased in core DNA and increased at the histone‐free linker DNA sites when compared with naked DNA conditions. Our finding that nucleosome assembly alters the accessibility of duocarmycin B2 to duplex DNA could advance its design as an antitumor agent. 相似文献
9.
Mitsunobu Doi Terue Nakamori Makio Shibano Masahiko Taniguchi Nian‐He Wang Kimiye Baba 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(11):o833-o835
Candibirin A [systematic name: 9,9′‐(1,4‐dioxane‐2,5‐diyldimethylenedioxy)di(7H‐furo[3,2‐g]chromen‐7‐one)], a new furanocoumarin dimer, was isolated from Heracleum candicans Wall . 1H NMR and MS spectra had indicated that the title compound was a dimer of heraclenin or heraclenol, but the linkage structure and its chirality were undetermined. The dioxane linkage, having the R,R configuration, has now been elucidated from dimethyl sulfoxide‐solvated crystals, C32H28O10·2C2H6OS. Candibirin A is thus a dimerization product from heraclenin formed by reaction at the epoxy group. Dimethylformamide‐solvated crystals, C32H28O10·C3H7NO, adopt a different conformation, with a folded structure that differs from the extended structure in the dimethyl sulfoxide solvate. However, the puckering of the dioxane linker unit is very similar in the two conformers. This result shows that the rotation of the ether bonds, in the linker between the furanocoumarin and dioxane moieties, causes the conformational flexibility of (I). 相似文献
10.
Controlling Electron Rebound within Four‐Base π‐Stacks in Z‐DNA by Changing the Sugar Moiety from Deoxy‐ to Ribonucleotide
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Dr. Yuta Sannohe Seiichiro Kizaki Shuhei Kanesato Ayaka Fujiwara Yue Li Dr. Hironobu Morinaga Dr. Ryu Tashiro Prof. Dr. Hiroshi Sugiyama 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(5):1223-1225
Charge transfer through DNA is of great interest because of the potential of DNA to be a building block for nanoelectronic sensors and devices. The photochemical reaction of 5‐halouracil has been used for probing charge‐transfer processes along DNA. We previously reported on unique charge transfer following photochemical reaction of 5‐bromouracil within four‐base π‐stacks in Z‐DNA. In this study, we incorporated a guanosine instead of a deoxyguanosine into Z‐DNA, and found that electron transfer occurs in a different mechanism through four‐base π‐stacks. 相似文献