Effect of sp-hybridized defects on the oscillatory behavior of carbon nanotube oscillators

Using molecular dynamics simulations, we investigate the oscillatory behaviors of carbon nanotube oscillators containing sp³-hybridized defects formed by hydrogen chemisorption. It is found that the presence of these defects significantly affects the kinetic and potential energies of the nanotube systems, which in turn affects their oscillation periods and frequencies. We have also studied the oscillatory characteristics of the oscillators containing sp³-hybridized Stone-Wales defects. Our results show that it is possible to control the motion of the inner nanotube by introducing sp³-hybridized defects on the outer nanotube, which provides a potential way to tune the oscillatory behavior of nanotube oscillators.     

Extremely low vertical-emittance beam in the accelerator test facility at KEK

Electron beams with the lowest, normalized transverse emittance recorded so far were produced and confirmed in single-bunch-mode operation of the Accelerator Test Facility at KEK. We established a tuning method of the damping ring which achieves a small vertical dispersion and small x-y orbit coupling. The vertical emittance was less than 1% of the horizontal emittance. At the zero-intensity limit, the vertical normalized emittance was less than 2.8 x 10(-8) rad m at beam energy 1.3 GeV. At high intensity, strong effects of intrabeam scattering were observed, which had been expected in view of the extremely high particle density due to the small transverse emittance.     

硅基稀土热扩散法初探

稀土元素在我国有丰富的贮量．近年来,稀土元素在各种新科技领域中得到不断的开发和利用．各类稀土功能材料在发光和光通信领域中正展现巨大的应用潜力［１］．稀土磁光薄膜材料是优良的记录介质;稀土Ｅｒ由于其特殊的电子结构,已用来制造掺铒光纤激光器和光纤放大器［２］;掺铒硅还可制造发光谱线单一的发光器件［３］,这为实现人们所期待的硅基光电集成提供了有益途径．此外,基于对掺铒硅荧光发射衰减时间的分析,可用于制造温度传感器［４］．因此,稀土在共价半导体材料如Ｓｉ、ＧａＡｓ中的行为研究日益受到重视．但这些工作主要…     

关于Menger定理的推广的注

本文给出了一个图为Ｍｅｎｇｅｒ型的一个充分必要条件，利用这个条件，我们拓广了已知的Ｍｅｎｇｅｒ型图的类。     

Chiral Separation of Esmolol and Terazosin by Cyclodextrinmodified Capillary Zone Electrophoresis

IntroductionTheincreasingnecessity0fpharmacologicalresearchforchiraldrugshasrenderedchiralseparationanactiveareaincaPillaryelectroph0resis(CE)today.Variousmodes0fCE,includingcaPillaryzoneelectroph0resis(CZE),micellarelectrokineticchromatography(MEKC),caPillarygelelectrophoresis(CGE)andcapillaryisotachophoresis(CITP),havebeenappliedforthispurp0se',amongwhichCZEisthemostpopularoneforitshighefficiency,lowexpenseandeaseofoperation.Forsuccessfulchiralseparati0ninCZE,theselectortypeisofcr…     

Generalized reconstruction of n-D NMR spectra from multiple projections: application to the 5-D HACACONH spectrum of protein G B1 domain

Reconstructing multidimensional NMR spectra from 2-D projections significantly reduces the time needed for data collection over conventional methodology. Here, we provide a generalization of the projection-reconstruction process to spectra of arbitrary dimensionality, using a concept of coordinate rotation to produce explicit expressions for reconstruction. These expressions allow one to reconstruct subsets of the higher dimensionality space without producing the full spectrum, permitting convenient analysis of the data. We demonstrate the effectiveness of these procedures in the reconstruction of the 5-D HACACONH spectrum of protein G B1 domain from 12 2-D projections collected in five experiments. We further demonstrate that the base spectra of GFT-NMR are equivalent to projections of the 5-D spectrum at fixed angles.     

An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes

Fourteen popular scoring functions, i.e., X-Score, DrugScore, five scoring functions in the Sybyl software (D-Score, PMF-Score, G-Score, ChemScore, and F-Score), four scoring functions in the Cerius2 software (LigScore, PLP, PMF, and LUDI), two scoring functions in the GOLD program (GoldScore and ChemScore), and HINT, were tested on the refined set of the PDBbind database, a set of 800 diverse protein-ligand complexes with high-resolution crystal structures and experimentally determined Ki or Kd values. The focus of our study was to assess the ability of these scoring functions to predict binding affinities based on the experimentally determined high-resolution crystal structures of proteins in complex with their ligands. The quantitative correlation between the binding scores produced by each scoring function and the known binding constants of the 800 complexes was computed. X-Score, DrugScore, Sybyl::ChemScore, and Cerius2::PLP provided better correlations than the other scoring functions with standard deviations of 1.8-2.0 log units. These four scoring functions were also found to be robust enough to carry out computation directly on unaltered crystal structures. To examine how well scoring functions predict the binding affinities for ligands bound to the same target protein, the performance of these 14 scoring functions were evaluated on three subsets of protein-ligand complexes from the test set: HIV-1 protease complexes (82 entries), trypsin complexes (45 entries), and carbonic anhydrase II complexes (40 entries). Although the results for the HIV-1 protease subset are less than desirable, several scoring functions are able to satisfactorily predict the binding affinities for the trypsin and the carbonic anhydrase II subsets with standard deviation as low as 1.0 log unit (corresponding to 1.3-1.4 kcal/mol at room temperature). Our results demonstrate the strengths as well as the weaknesses of current scoring functions for binding affinity prediction.     

Giant extended pi-conjugated dendrimers containing the 10,15-dihydro-5H-diindeno[1,2-a;1',2'-c]fluorene chromophore: synthesis, NMR behaviors, optical properties, and electroluminescence

This paper reports the facile synthetic strategy of a series of novel pi-conjugated dendrimers (G0 and G1) based on 10,15-dihydro-5H-diindeno[1,2-a;1',2'-c]fluorene (truxene) in which the benzene cores are generated "in-situ" from acetyl aromatics by the acid-promoted cyclotrimerizations. The unique NMR behaviors, physical properties, and electroluminescence device applications are also presented. Besides the purity, the structure, and the confirmation of the successful formation and isolation of desired compounds by clear assignments of every molecule by (1)H and (13)C and 2D NMR characterizations, several astonishing NMR behaviors have been observed in various solvents. For 1, chemical shift values belonging to H-2' of hexyl substituents move to the most upfield; however, such chemical shift values move from 0.48 to 0.85 ppm when pyridine-d(5) or benzene-d(6) is used as solvent. Our dendrimers as the emissive layers in organic light-emitting diodes gave blue-green light with an external quantum efficiency up to 0.16% both for G0 and for G1 in nitrogen, respectively, which exhibit unique electroluminescence spectra in comparison with their corresponding photoluminescence ones.