• Title/Summary/Keyword: charged cluster

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Theoretical Studies of the Structures and Electronic Properties of CumSiOm+1 Clusters (m = 0 - 7) (CumSiOm+1 클러스터(m = 0 - 7)의 분자구조 그리고 전기적 특성에 관한 이론 연구)

  • Na, Ho-Hyun;Nam, Seong-Hyun;Lee, Gi-Yun;Jang, Ye-Seul;Yoon, Duck-Young;Bae, Gyun-Tack
    • Journal of the Korean Chemical Society
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    • v.60 no.4
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    • pp.239-244
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    • 2016
  • We investigated the structures and electronic properties of CumSiOm+1 clusters with m = 0 - 7. For these clusters, we replaced a Cu atom in the copper oxide clusters with a Si atom. The B3LYP functional and LANL2DZ basis set were used for optimization of the molecular structures of all neutral and charged clusters. The bond distances, bond angles, and Mulliken charges were calculated to study the structural properties. In addition, in order to understand the electronic properties, we examined the ionization energies, electronic affinities, and second differences in energies.

Cloning and Characterization of a Rice cDNA Encoding Glutamate Decarboxylase

  • Oh, Suk-Heung;Choi, Won-Gyu;Lee, In-Tae;Yun, Song-Joong
    • BMB Reports
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    • v.38 no.5
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    • pp.595-601
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    • 2005
  • In this study, we have isolated a rice (Oryza sativa L.) glutamate decarboxylase (RicGAD) clone from a root cDNA library, using a partial Arabidopsis thaliana GAD gene as a probe. The rice root cDNA library was constructed with mRNA, which had been derived from the roots of rice seedlings subjected to phosphorus deprivation. Nucleotide sequence analysis indicated that the RicGAD clone was 1,712 bp long, and harbors a complete open reading frame of 505 amino acids. The 505 amino acid sequence deduced from this RicGAD clone exhibited 67.7% and 61.9% identity with OsGAD1 (AB056060) and OsGAD2 (AB056061) in the database, respectively. The 505 amino acid sequence also exhibited 62.9, 64.1, and 64.2% identity to Arabidopsis GAD (U9937), Nicotiana tabacum GAD (AF020425), and Petunia hybrida GAD (L16797), respectively. The RicGAD was found to possess a highly conserved tryptophan residue, but lacks the lysine cluster at the C-proximal position, as well as other stretches of positively charged residues. The GAD sequence was expressed heterologously using the high copy number plasmid, pVUCH. Our activation analysis revealed that the maximal activation of the RicGAD occurred in the presence of both $Ca^{2+}$ and calmodulin. The GAD-encoded 56~58 kDa protein was identified via Western blot analysis, using an anti-GAD monoclonal antibody. The results of our RT-PCR analyses revealed that RicGAD is expressed predominantly in rice roots obtained from rice seedlings grown under phosphorus deprivation conditions, and in non-germinated brown rice, which is known to have a limited phosphorus bioavailability. These results indicate that RicGAD is a $Ca^{2+}$/calmodulin-dependent enzyme, and that RicGAD is expressed primarily under phosphate deprivation conditions.

The Chemical Bond of Cu Atom in Layer and Chain for Y123 and Y124 Superconductors (Y123 초전도체 및 Y124 초전도체에서 층과 사슬에 존재하는 구리 원자의 화학결합)

  • Man Shick Son;U-Hyon Paek;Lee Kee-Hag
    • Journal of the Korean Chemical Society
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    • v.36 no.4
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    • pp.477-484
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    • 1992
  • Using semiempirical molecular orbital method, ASED-MO of extended Huckel Theory, we were investigated chemical bonds and electronic properties of Cu atom in a chain and a layer for Y123 and Y124 superconductors from VEP (valence electron population), DOS (density of state), and COOP (crystal orbital overlap population). In order to investigate environmental effects of Cu atom for Y123 and Y124 superconductors, we introduced charged cluster models with point charge and without point charge into our calculations. As a result of ASED-MO calculations, the Cu atom in the layer acts as electron acceptor and the Cu atom in the chain acts as electron donor for Y123 and Y124 superconductors. The oxidation state of Cu atom for Y123 and Y124 superconductors without point charge is higher in the chain than in the layer. The oxidation state of Cu atom in the layer for Y123 superconductor is higher than that in the layer for Y124 superconductor. The Cu atom in the layer and the chain for Y123 superconductor does not largely affect on the environmental effect. However, the Cu atom in the layer and the chain for Y124 superconductor does largely affect on it. Also, electron population and chemical bonding of Cu1-O4, Cu2-O4, and Cu1-Cu2 for Y123 superconductor are far different from Y124 superconductor.

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Study on Electronic Structures and Properties in High $T_c\;YBa_2Cu_O_{7-x}\;and\;YBa_2Cu_4O_8$ Superconductors (고온 초전도체 YBa$_2 Cu_3O_{7-x}$와 YBa$_2Cu_4O_8$의 전자구조와 성질에 관한 연구)

  • Son Man-Shick;Ha Hyun-Shick;Paek U-Hyon;Lee Kee-Hag
    • Journal of the Korean Chemical Society
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    • v.35 no.4
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    • pp.316-323
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    • 1991
  • We calculated a difference between the YBa$_2Cu _3O_{7-x}$ superconductor (123 system) of critical temperature, 95 K and the YBa$_2Cu_4 O_8$ superconductors (124 system) of critical temperature, 80 K in Y-system superconductors using Extended Huckel Theory (EHT). The valence electron population (VEP), reduced overlap population (ROP) and net charge for the charged cluster models relating to the layer and the chain in 123 and 124 systems were compared. The VEPs of Cu atom in the layer of 123 and 124 systems populated d$_{z^2}$ orbital more than d$_{x^2-y^2}$ orbital, and in the chain of 123 and 124 systems populated d$_{y^2-z^2}$ orbital more than d$_{z^2}$ orbital. The ROP of the Cu(1)-O(1) in the layer of 123 system was larger than the value of the Cu(1)-O(2), but the ROP of the Cu(1)-O(2) in the layer of 124 system was larger than the value of the Cu(1)-O(1). The ROP of Cu(2)-O(4) in the chain of 123 and 124 systems were larger than the value of the Cu(2)-O(3). In 123 system the net charge values of the Cu in the layer was larger than the value of the Cu in the chain. However, in 124 system the net charge value of the Cu in the chain was larger than the value in the layer.

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A Study of Establishing the Plan of Lodging for the Workers of Gaesung Industrial Complex (개성공단 근로자 기숙사 건립 계획 연구)

  • Choi, Sang-Hee;Kim, Doo-Hwan;Kim, Sang-Yeon;Choi, Eun-Hee
    • Land and Housing Review
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    • v.6 no.2
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    • pp.67-77
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    • 2015
  • Now that it is the current situation that the smooth supply and demand are necessary for 2nd phase of beginning construction and stable development of Gaesung Industrial Complex, this study was willing to offer the planning criteria and model to establish the lodging for the workers in Gaesung Industrial Complex based on the agreement that both South and North Korea agreed in 2007. Regarding the plan, its standard and the alternative were reviewed considering welfare of workers, economic efficiency, technical validity, possibility of agreement and long-term development. The exclusive area per capita was calculated through Labor Standards Act of Korea and status survey of lodging for the workers provided to border line area between China and North Korea and the economic alternative based on one room for 6 persons with the public restroom was compared with that of development type based on one room for 4 persons with indoor restroom. Especially regarding the proposed site, the area with the optimized position was set by considering gradient, accessibility and convenience of development out of the area of Dongchang-ri where was agreed already and the priority of the proposed site that can keep the existing building site and provide was offered. The necessary period for whole construction was set as approximately 36 months. Regarding construction method, RC Rahmen method was selected as the optimized alternative considering the workmanship of manpower of North Korea and conditions of supply and demand of materials and cluster-type vehicle allocation plan based on 4~6 units considering the efficiency of supplying service facilities and convenient facilities along the simultaneous accommodation of 15,000 people was offered. It was analyzed that total business expenses of approximately 80~100 billion Korean Won would required though there were the difference for each alternative in the charged rental way that the development business owner develops by lending the inter-Korea Cooperation Fund and withdraws the rent by the benefit principle. The possibility of withdrawing the rent was analyzed assuming that the period of withdrawing the investment is 30 years. Especially for the operation management after moving, the establishment of the committee of operating the lodging for the workers of Gaesung Industrial Complex (tentative name) was offered with the dualized governance that the constructor takes charge of operational management, collecting fees and management of infrastructure and human resource management is delegated to North Korea.