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991.
The contour integration technique applied to calculate the optical conductivity tensor at finite temperatures in the case of inhomogeneous surface layered systems within the framework of the spin-polarized relativistic screened Korringa-Kohn-Rostoker band structure method is extended to arbitrary polarizations of the electric field. It is shown that besides the inter-band contribution, the contour integration technique also accounts for the intra-band contribution. Introducing a layer-resolved complex Kerr angle, the importance of the first, non-magnetic buffer layer below the ferromagnetic surface on the magneto-optical Kerr effect in the Co | Pt m multilayer system is shown. Increasing the thickness of the buffer Pt, the layer-resolved complex Kerr angles follow a linear dependence with respect to m only after nine Pt mono-layers. 相似文献
992.
Carsten L. Schmidt Dieter Fischer Hans‐Jörg Himmel Ralf Köppe Hansgeorg Schnöckel Martin Jansen Prof. Dr. 《无机化学与普通化学杂志》2009,635(8):1172-1178
Cyanogen isocyanate (NC–NCO) has been prepared and studied using a combined experimental and theoretical approach. A crystalline film of the interpseudohalogen species was stabilized by vapor deposition on a cold substrate (T = –100 °C). From IR spectroscopy on the “free” molecule, trapped in a matrix of solid argon, the connectivity and geometry of this unstable interpseudohalogen was deduced and substantiated by theoretical calculations. With this information, the crystal structure of NCNCO in the solid state could be analysed using powder X‐ray diffraction [Pbca (No. 61), a = 7.63(1) Å, b = 6.50(2) Å, c = 6.03(6) Å; V = 299.5(1) Å3]. The compound transforms into amorphous polymeric C2N2O at T > –68 °C. The results obtained were compared with recent findings and further discussed in the general context of C–N–(O) chemistry. 相似文献
993.
994.
Harold A. Scheraga Jooyoung Lee Jarosław Pillardy Yuan-Jie Ye Adam Liwo Daniel Ripoll 《Journal of Global Optimization》1999,15(3):235-260
Protein folding is a very difficult global optimization problem. Furthermore it is coupled with the difficult task of designing a reliable force field with which one has to search for the global minimum. A summary of a series of optimization methods developed and applied to various problems involving polypeptide chains is described in this paper. With recent developments, a computational treatment of the folding of globular proteins of up to 140 residues is shown to be tractable. 相似文献
995.
Roberto Baviera Michele Pasquini Maurizio Serva Davide Vergni Angelo Vulpiani 《Physica A》2001,300(3-4)
In this paper we perform a quantitative check of long term correlations and multi-affinity in Deutsche Mark/US Dollar exchange rates using high frequency data. We show that the use of business time, i.e., the ranking of the quotes in the sequences, eliminates most of the seasonality in financial-time series, allowing a precise estimation of some return anomalies. 相似文献
996.
Wolfgang W. Buchberger Ingrid HattingerMarkus Himmelsbach 《Journal of chromatography. A》2009,1216(1):113-118
The polycondensation of guanidine hydrochloride and 2,2′-(ethylenedioxy)bis(ethylamine) leads to various types of oligomeric guanidines exhibiting a broad spectrum of biocidal activities. In the present work a reversed-phase high-performance liquid chromatographic method with a gradient consisting of aqueous 0.1% trifluoroacetic acid and acetonitrile as mobile phase has been developed to separate these oligoguanidines according to type and chain length. The combination with electrospray mass spectrometry allowed the identification of the various compounds. By this technique, some structures already suggested in the literature could be confirmed, and several additional oligoguanidines not yet reported could be identified. As a complementary technique, capillary zone electrophoresis was investigated. Best results were obtained with carrier electrolytes consisting of phosphoric acid in water/acetonitrile mixtures. Although the number of peaks that could be separated by the electrophoretic method was considerably lower than in case of the chromatographic method, capillary electrophoresis in combination with UV detection at 195 nm may still be a fast method suitable for quantitation of some of the major compounds and for monitoring the reaction rate during the polycondensation reaction. 相似文献
997.
Synthesis of the proposed structure of tyroscherin, a growth inhibitor of IGF-1-dependent cancer cells, was succeeded by one-pot Julia coupling. However, spectral data of the synthetic compound were not identical with those of natural tyroscherin. The stereochemistry of tyroscherin is revised to be 2S,3R,8R,10R by syntheses of stereoisomers. Synthetic tyroscherin showed more potent activity than its stereoisomers against IGF-1-dependent cancer cells. 相似文献
998.
999.
通过水热法,合成了[CuⅡ(BTAH)2(NCS)2]·2H2O晶体.对其进行了元素分析、红外光谱以及热重分析,并通过单晶X射线衍射确定了其晶体结构.该晶体属于三斜晶系,空间群为Pi,晶胞参数为a=0.64174(6)nm,b=0.83749(8)nm,c=0.92831(5)nm,a=71.982(5)°,β=72.522(6)°,γ=77.068(4)°.通过UV-VIS-NIR反射光谱研究了其光学性质,能隙值为2.5eV,吸光系数(ε)为0.0294μm-1. 相似文献
1000.