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991.
992.
M Albrecht Y Shang K Hasui V Gossen G Raabe K Tahara Y Tobe 《Dalton transactions (Cambridge, England : 2003)》2012,41(31):9316-9322
Triangular triscatechol ligands are prepared in facile reaction sequences. The catechol units are either bound to the triangular backbone through their 3- or 4-position. With titanium(IV) ions, the ligands form metallosupramolecular M(4)L(4) tetrahedra which are characterized by ESI MS and proton NMR. Quantum-chemical calculations reveal that connectivity at the catechol in the 3-position results in highly condensed structures while attachment in the 4-position affords container molecules providing huge internal cavities. 相似文献
993.
SK Podiyanachari R Fröhlich CG Daniliuc JL Petersen G Kehr G Erker N Suzuki S Yuasa K Hagimori S Inoue T Asada T Takemoto Y Masuyama 《Dalton transactions (Cambridge, England : 2003)》2012,41(35):10811-10816
The reaction of η(2)-iminozirconocene chloride complexes with trimethylsilylethynyl lithium leads to rapid C-C coupling at room temperature to yield the corresponding five-membered aza-zirconacycloallenoids. Such compounds were also obtained by trapping of in situ generated zirconocene with alkynyl imines. 相似文献
994.
Rafael Martí Gerhard Reinelt Abraham Duarte 《Computational Optimization and Applications》2012,51(3):1297-1317
The linear ordering problem consists of finding an acyclic tournament in a complete weighted digraph of maximum weight. It
is one of the classical NP-hard combinatorial optimization problems. This paper surveys a collection of heuristics and metaheuristic
algorithms for finding near-optimal solutions and reports about extensive computational experiments with them. We also present
the new benchmark library LOLIB which includes all instances previously used for this problem as well as new ones. 相似文献
995.
Messi BB Ndjoko-Ioset K Hertlein-Amslinger B Lannang AM Nkengfack AE Wolfender JL Hostettmann K Bringmann G 《Molecules (Basel, Switzerland)》2012,17(5):6114-6125
A new flavanone-chromone biflavonoid, preussianone (1), has been isolated from the leaves of Garcinia preussii, along with four known biflavonoids. The absolute stereostructures were elucidated by chemical, spectroscopic, and chiroptical methods. The biological properties of the new biflavonoid against several bacterial strains were evaluated. 相似文献
996.
Danijela Ili?Ivan Damljanovi? Mirjana Vuki?evi?Volker Kahlenberg Gerhard LausNiko S. Radulovi? Rastko D. Vuki?evi? 《Tetrahedron letters》2012,53(45):6018-6021
The reaction of 1-ferrocenyl-3-thiabutan-1-one with methyl iodide in acetonitrile at room temperature gave dimethyl(2-oxo-2-ferrocenylethyl)sulfonium iodide, which was characterized by spectral data (1H NMR, 13C NMR, IR) and X-ray crystallographic analysis. This salt reacted with a base (sodium hydride) in acetonitrile yielding a stabilized ylide—dimethylsulfonium ferrocenoylmethylide, which was in turn, submitted to reactions with seven conjugated enones. The obtained results showed that this methodology is potentially a new and useful approach to ferrocene-containing cyclopropanes. 相似文献
997.
Gerhard König Michael Moldaschl Wilfried N. Gansterer 《Journal of Computational and Applied Mathematics》2012
New methods for computing eigenvectors of symmetric block tridiagonal matrices based on twisted block factorizations are explored. The relation of the block where two twisted factorizations meet to an eigenvector of the block tridiagonal matrix is reviewed. Based on this, several new algorithmic strategies for computing the eigenvector efficiently are motivated and designed. The underlying idea is to determine a good starting vector for an inverse iteration process from the twisted block factorizations such that a good eigenvector approximation can be computed with a single step of inverse iteration. 相似文献
998.
Stephen Cauley Venkataramanan Balakrishnan Gerhard Klimeck Cheng-Kok Koh 《Journal of computational physics》2012,231(4):1293-1313
The simulation of realistically sized devices under the Non-Equilibrium Greens Function (NEGF) formalism typically requires prohibitive amounts of memory and computation time. In order to meet the rising computational challenges associated with quantum-scale device simulation we offer a 2-D domain decomposition technique. This technique is applicable to a large class of atomistic and spatial simulation problems. Considering a decomposition along both the cross section and length of the device, the framework presented in this work ensures efficient distribution of both memory and computation based upon the underlying device structure. As an illustration we stably generate the density of states and transmission, under the NEGF formalism, for the atomistic-based simulation of square 5 nm cross section silicon nanowires consisting of over one million atomic orbitals. 相似文献
999.
Badri Lakshmanrao Aekbote Jaroslaw Jacak Gerhard J. Schütz Erzsébet Csányi Zsolt Szegletes Pál Ormos Lóránd Kelemen 《European Polymer Journal》2012,48(10):1745-1754
There is an increasing interest in functionalized complex 3D microstructures with sub-micrometer features for micro- and nanotechnology applications in biology. Depending primarily on the material of the structures various methods exist to create functional layers of simple chemical groups, biological macromolecules or metal nanoparticles. Here an effective coating method is demonstrated and evaluated on SU-8 based 3D microstructures made by two-photon polymerization. Protein streptavidin and gold nanoparticles (NP) were bound to the microstructures utilizing acid treatment-mediated silane chemistry. The protein surface density, quantified with single molecule fluorescence microscopy revealed that the protein forms a third of a monolayer on the two-photon polymerized structures. The surface coverage of the gold NPs on the microstructures was simply controlled with a single parameter. The possible degrading effect of the acid treatment on the sub-micrometer features of the TPP microstructures was analyzed. Our results show that the silane chemistry-based method, used earlier for the functionalization of large-area surfaces can effectively be adapted to coat two-photon polymerized SU-8 microstructures with sub-micrometer features. 相似文献
1000.
We calculate the pair diffusion coefficient D(r) as a function of the distance r between two hard sphere particles in a dense monodisperse fluid. The distance-dependent pair diffusion coefficient describes the hydrodynamic interactions between particles in a fluid that are central to theories of polymer and colloid dynamics. We determine D(r) from the propagators (Green's functions) of particle pairs obtained from molecular dynamics simulations. At distances exceeding ~3 molecular diameters, the calculated pair diffusion coefficients are in excellent agreement with predictions from exact macroscopic hydrodynamic theory for large Brownian particles suspended in a solvent bath, as well as the Oseen approximation. However, the asymptotic 1/r distance dependence of D(r) associated with hydrodynamic effects emerges only after the pair distance dynamics has been followed for relatively long times, indicating non-negligible memory effects in the pair diffusion at short times. Deviations of the calculated D(r) from the hydrodynamic models at short distances r reflect the underlying many-body fluid structure, and are found to be correlated to differences in the local available volume. The procedure used here to determine the pair diffusion coefficients can also be used for single-particle diffusion in confinement with spherical symmetry. 相似文献