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911.
Ray effects are an inherent problem of the discrete ordinates method. RAY3 D, a functional module of ARES, which is a discrete ordinates code system, employs a semi-analytic first collision source method to mitigate ray effects. This method decomposes the flux into uncollided and collided components, and then calculates them with an analytical method and discrete ordinates method respectively. In this article, RAY3 D is validated by the Kobayashi benchmarks and applied to the neutron beamline shielding problem of China Spallation Neutron Source(CSNS)target station. The numerical results of the Kobayashi benchmarks indicate that the solutions of DONTRAN3 D with RAY3 D agree well with the Monte Carlo solutions. The dose rate at the end of the neutron beamline is less than10.83 μSv/h in the CSNS target station neutron beamline shutter model. RAY3 D can effectively mitigate the ray effects and obtain relatively reasonable results. 相似文献
912.
Yushuang Li Yufang Qin Xiaoqi Zheng Yu Zhang 《International journal of quantum chemistry》2012,112(10):2330-2335
A new three‐dimensional graphical representation of DNA sequences, three‐unit semicircles (TUS)‐curve, which maps a given sequence into a dot sequences embedded in three‐unit semicircles, is proposed based on three biclassifications of nucleotides. TUS‐curve has the merit of compactness and could avoid the degeneracy and loss of information. The geometrical center of the curve, which indicates the distribution of base frequencies of the corresponding DNA sequence, is extracted and applied to analyze the similarity of various species. Phylogenetic tree of 11 species based on their first exons of β‐globin genes showed that the TUS‐curve is a powerful tool to get valuable biological information. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
913.
914.
A mild, efficient, and environmentally benign one-pot synthesis of functionalized chromeno[4,3-b]pyrrol-4(1H)-ones by a three-component domino reaction of 4-aminocoumarins, arylglyoxal monohydrates, and 1,3-dicarbonyl compounds in refluxing ethanol without the use of catalyst is reported. The present protocol features operational simplicity, short reaction time, good yields, and the absence of aqueous workup procedure and chromatographic separation. 相似文献
915.
Yan-Yan Si Lu-Jun Liang Shan Tang Yun-Kun Qi Yong Huang Ji-Shen Zheng 《Tetrahedron letters》2018,59(3):268-271
Protein chemical synthesis can provide the homogeneous atypical ubiquitin chains that are usually difficult to obtain by other methods. Herein, we report a new one-pot ligation approach for the synthesis of atypical Ub chains based on the Tfacm-protected isoUb building block with operational simplicity and high efficiency. The key intermediate, the Tfacm-protected isoUb building block can be readily prepared by Fmoc SPPS. The practicality and efficiency of the new method is demonstrated by the successful preparation of K11-linked di-Ub. 相似文献
916.
Inside Cover: High‐Nuclear Organometallic Copper(I)–Alkynide Clusters: Thermochromic Near‐Infrared Luminescence and Solution Stability (Chem. Eur. J. 49/2016)
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917.
Photoisomerization Mechanism of Ruthenium Sulfoxide Complexes: Role of the Metal‐Centered Excited State in the Bond Rupture and Bond Construction Processes
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Dr. Huifang Li Lisheng Zhang lvyin Zheng Dr. Xun Li Dr. Xiaolin Fan Dr. Yi Zhao 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(40):14285-14292
Phototriggered intramolecular isomerization in a series of ruthenium sulfoxide complexes, [Ru(L)(tpy)(DMSO)]n+ (where tpy=2,2’:6’,2’’‐terpyridine; DMSO=dimethyl sulfoxide; L=2,2’‐bipyridine (bpy), n=2; N,N,N’,N’‐tetramethylethylenediamine (tmen) n=2; picolinate (pic), n=1; acetylacetonate (acac), n=1; oxalate (ox), n=0; malonate (mal), n=0), was investigated theoretically. It is observed that the metal‐centered ligand field (3MC) state plays an important role in the excited state S→O isomerization of the coordinated DMSO ligand. If the population of 3MCS state is thermally accessible and no 3MCO can be populated from this state, photoisomerization will be turned off because the 3MCS excited state is expected to lead to fast radiationless decay back to the original 1GSS ground state or photodecomposition along the Ru2+?S stretching coordinate. On the contrary, if the population of 3MCS (or 3MCO) state is inaccessible, photoinduced S→O isomerization can proceed adiabatically on the potential energy surface of the metal‐to‐ligand charge transfer excited states (3MLCTS→3MLCTO). It is hoped that these results can provide valuable information for the excited state isomerization in photochromic d6 transition‐metal complexes, which is both experimentally and intellectually challenging as a field of study. 相似文献
918.
919.
Promoted by metallic cadmium which was produced by reduction of CdCl2 H2O with samarium in situ, allyl bromide and α-bromocarboxylates react with diorgano diselenides in aqueous solutions to give allylic-type selenides and α-selenocarboxylates in moderate to good yields. 相似文献
920.
Qinglin Sheng Ruixiao Liu Jianbin Zheng Wanghua Lin Yuanyao Li 《Journal of Solid State Electrochemistry》2012,16(2):739-745
The direct electron transfer of glucose oxidase (GOD) immobilized on a composite matrix based on porous carbon nanofibers
(PCNFs), room-temperature ionic liquid (RTIL), and chitosan (CHIT) underlying on a glassy carbon electrode was achieved. The
combination of the PCNFs, RTIL, and CHIT provided a suitable microenvironment for GOD to transfer electron directly. In deaerated
buffer solutions (pH 7.0), the cyclic voltammetry of the GOD/PCNFs/RTIL/CHIT composite films showed a pair of well-defined
redox peaks with the formal potential of −0.45 V (vs. SCE). The synergistic effort of the PCNFs, RTIL, and CHIT also promoted
the stability of GOD in the composite film and retained its bioactivity. 相似文献