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981.
S. Vogel J. Hutter T. H. Fischer H. P. Lüthi 《International journal of quantum chemistry》1993,45(6):665-678
A program to optimize the structure of large molecules at the Hartree–Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc. 相似文献
982.
H. Tietze-Jaensch D. Sieger R. Geick W. Zulehner A. de Geyer 《Applied Physics A: Materials Science & Processing》1992,54(1):19-21
The formation of silicon oxide precipitates from Czochralski grown silicon depends on the time and temperature of the heat treatment as well as on the initial content of interstitially dissolved oxygen. Samples containing between 5×1017 Oi/cm3 and 13×1017 Oi/cm3 have been heated at 750° C for 96 h. SiO2 precipitates of various shape and size have been obtained and investigated by means of small angle neutron scattering (SANS) in the Q-range 0.05 Å–1<Q<0.2 Å–1. The obtained SANS patterns reveal a typical anisotropy of their intensity distribution, which splits into a central peak at Q<0.1 Å–1 due to the shape of the individual particles and a number of weak intensities for large Q-values, originating from a correlation between defects, possibly between the precipitates. While these correlation peaks in the SANS patterns are seen best for rather low values of about (5–7)×1017 Oi/cm3 oxygen content, the central peak anisotropy is most pronounced for higher values of ca 10×1017 Oi/cm3. The integrated intensity of the central peak increases with increasing initial oxygen content. For comparison, untreated samples of the same initial oxygen content do not reveal any anisotropic SAN scattering or a broadened central peak beam. 相似文献
983.
Dr. David J. Lurie I. Nicholson J. S. McLay J. R. Mallard 《Applied magnetic resonance》1992,3(5):917-925
The technique of Field-Cycled Dynamic Nuclear Polarization (FC-DNP) involves the EPR irradiation of a free radical solution and the subsequent observation of the NMR signal, the experiment being carried out at a range of magnetic field strengths in order to measure the free radical’s EPR spectrum. In this work FC-DNP has been used to study the EPR spectrum of DMPO spin-trapped hydroxyl free radicals at magnetic field strengths between 0.5 mT and 13.0 mT (5–130 Gauss). The low-field EPR spectrum contains six separate EPR lines, in contrast to the well-known X-band spectrum where only four are seen. Knowledge of the spin-adduct’s EPR spectrum will be of use to workers involved in low-field EPR, especially those conducting biological or in-vivo spin-trapping experiments. 相似文献
984.
Summary In this paper, we develop a framework suitable for performing a multiresolution analysis using univariate spline spaces of arbitrary degree and with non-uniform knot-sequences. To this end, we show, among other things, the existence of compactly supported prewavelets and of prewavelets that are globally supported, but decay exponentially. In each case we obtain a decomposition of a fine spline space as a sum of a coarse spline space plus a spline space spanned by prewavelets. 相似文献
985.
The magnetic properties of a TbNi2Si2 single crystal have been investigated experimentally by specific heat, anisotropy of the susceptibility and magnetization, and inelastic neutron scattering, leading to the determination of its fundamental coupling parameters. The lowest crystalline electric field states are two singlets close to each other, that explains the different magnetic structures evidenced in TbNi2Si2: an amplitude modulated structure, close to T N , a simple antiferromagnetic one at low temperature and an antiphase one when an external magnetic field is applied along the c direction. 相似文献
986.
J Z Hu R J Pugmire A M Orendt D M Grant C Ye 《Solid state nuclear magnetic resonance》1992,1(4):185-195
Taking advantage of the long 13C T1 values generally encountered in solids, selective saturation and inversion of more than one resonance in 13C CP/MAS experiments can be achieved by sequentially applying several DANTE pulse sequences centered at different transmitter frequency offsets. A new selective saturation pulse sequence is introduced composed of a series of 90 degrees DANTE sequences separated by interrupted decoupling periods during which the selected resonance is destroyed. Applications of this method, including the simplification of the measurement of the principal values of the 13C chemical shift tensor under slow MAS conditions, are described. The determination of the aromaticity of coal using a relatively slow MAS rate is also described. 相似文献
987.
Comparative measurements were conducted for the backscattered intensities of light from uniform random and fractal aggregated media. Different features are found for the backscattered intensity peak shapes. A crossover between the θ1-D and θ-2 dependences of the backscattered intensity occurs in the case of fractal aggregated medium, where D indicates the fractal dimension. 相似文献
988.
Calculations of the effects of amplified spontaneous emission (ASE) in laser amplifiers designed to amplify sub-picosecond pulses are presented. A one-dimensional code is used with some simple approximations to account for aspect ratio variation in cases of cylindrical symmetry. Gain depletion due to ASE is compared for various multi-pass geometries. Optimisation for short pulse amplification of a telescopic, beam-expanding, 4-pass amplifier is considered.On leave from Electrotechnical Laboratory, Tsukuba, Ibaraki, Japan 相似文献
989.
Although the most important use of nuclear magnetic resonance imaging (MRI) continues to be for diagnostic medicine, recognition is being gained for many nonmedical applications. Examples include the following areas: petrogeology, food, agriculture, polymers and polymer-composites, and pharmaceuticals. These areas all involve studies of species that have short spin-spin relaxation times, and consequently need far fast gradient switching. These technical details are discussed and typical applications given. 相似文献
990.