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In this paper, a novel exact fixed-node quantum Monte Carlo (EFNQMC) algorithm was proposed, which is a self-optimizing and self-improving procedure. In contrast to the previous EFN-QMC method, the importance function of this method is optimized synchronistically in the diffusion procedure, but not be-fore beginning the EFNQMC computation. In order to optimize the importance function, the improved steepest descent tech-nique is used, in which the step size is automatically adjustable.The procedure is quasi-Newton type and converges super linear-ly. The present method also uses a novel trial function, which has correct electron-electron and electron-nucleus cusp condi-tious. The novel EFNQMC algorithm and the novel trial func-tion are employed to calculate the energies of 1 ^1A1 state of CH2, ^1Ag state of Cs and the ground-states of H2, LiH, Li2 and H2O. 相似文献
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Synthesis of a Photolabeling Probe for the Study of Antiviral Mechanism of Ribavirin 总被引:1,自引:0,他引:1
QiongYouwu XunZHU JinQiaoWAN FanQiQU LingPENG 《中国化学快报》2004,15(8):907-910
Ribavirin has been used in urgency to treat SARS patients recently. In order to study its antiviral mechanism by photolabeling approach, we have synthesized and characterized 5-azido-1-β-D-ribofuranosyl-1,2,4-triazole-3-carboxiamide 1 as a photolabeling probe of ribavirin. The azidotriazole nucleoside showed rapid and clean photochemical reaction, suggesting that 1 is a promising probe to study the antiviral mechanism ofribarivin by photolabeling. 相似文献
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A New Diterpene Acid from the Flowers of Heteropappus altaicus 总被引:2,自引:0,他引:2
QingHuaLIU JunShanYANG YangLU QiTaiZHENG LiMAO 《中国化学快报》2005,16(7):921-924
A new compound, named heteraltaic acid was isolated from the flowers of Heteropappus altaicus (willd) Novopokr. The compound was elucidated as (5R, 6S, 8aS) -5-[2-(3-furyl) ethyl-5, 6, 8a-trimethyl-4a, 5, 6, 7, 8, 8a -hexahydro-l-naphthalenecarboxylic acid] by the combination of 1D and 2D NMR techniques (HSQC, HMBC) and X-ray analysis. 相似文献
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Xue Yuan HU Xue Sen FAN Xin Ying ZHANG Gui Rong QU Yan Zhen LI School of Chemical Environmental Sciences Henan Key Laboratory for Environmental Pollution Control Henan Normal University Xinxiang Chongqing University of Medical Sciences Chongqing 《中国化学快报》2005,(7)
Construction of tetrahydropyran rings has attracted a great deal of interests in organic synthesis in recent years1, since tetrahydropyran moiety constitutes a structural unit in a number of natural products2. In addition, tetrahydropyran derivatives possess wide range of biological activities and pharmacological properties, such as anticancer activity3 and antihypersensitivity4. Many methods for the preparation of such compounds have already been developed5. Among them, condensation of α, β… 相似文献
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ZheMingNI WeiHuaYU ShaoFenZHAO ZhongHuaGE 《中国化学快报》2004,15(8):989-992
Magnesium aluminium hydrotalcite (Mg-Al-HT) with molar ratio of Mg-to-Al of 3 to 1 was prepared and characterized by X-ray diffraction (XRD) and infrared spectra (IR). The performances of Mg-Al-HT for the adsorption and desorption of NOx were studied. The results indicated that the adsorption capacity of the hydrotalcite for NOx was 1398.2mg/g, and it was higher than the acticarbon‘s. The adsorption capacities depended on adsorption time and temperature.Mg-Al-HT could be regenerated by thermal decomposition, and the adsorption efficiency had not changed markedly after three cycles. 相似文献
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QuanZhenHUANG GongZhenCHENG HaiBoZHANG SongTaoDING XiaoBingYANG XiaoHaiZHOU GaoYongZHANG 《中国化学快报》2005,16(4):497-500
The Q-band position of tin-centered 5, 9, 14, 18, 23, 27, 32, 36-octabutoxy 2, 3-phthalocyanine(SnNc(OBu)8) exhibits dramatic red-shift as mixed with SnCl2 in CH2Cl2. 相似文献