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Milman V Winkler B Gomperts R 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,10(24):6279-6284
MoP has been shown experimentally to be an active catalyst in the hydrodenitrogenation of o-propylaniline. We investigate the structure and the energetics of the o-propylaniline adsorption on the Mo-terminated MoP(001) surface. Detailed information on the structure of the free MoP(001) surface and on the structure and adsorption energy of o-propylaniline on MoP(001) is obtained by using density functional theory. The transition state, reaction path, and the energy barrier are reported for one of the branches of the HDN reaction network that leads to the formation of propylbenzene by hydrogenolysis of the C-N bond. 相似文献
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Mixtures of a calix[4]arene and a naphthyridine derivative dissolved in 1,2-dichlorobenzene form thermoreversible aggregates. The aggregation process was followed by means of time-resolved multiangle light scattering at two different mixing ratios, 1:3 and 1:4, yielding a detailed record of the relative mass, the radius of gyration, and the particle scattering function of the growing aggregates. On the basis of these data, a conclusive model of the structure is presented for the developing aggregates: monomers aggregate to wormlike filaments which form branching points. Formation of branching points proceeds in a frequency and distribution which is similar to the polycondensation of ABC monomers toward non-randomly branched macromolecules (Burchard, W. Macromolecules 1977, 10, 919-927). Thus, aggregation results in hyperbranched-like particles with striking analogies to the polymerization of glucose to amylopectin. 相似文献
106.
Endre?Bj?rndal Maurice?KosterEmail author Stef?Tijs 《Mathematical Methods of Operations Research》2004,59(2):249-270
In this paper we consider standard fixed tree games, for which each vertex unequal to the root is inhabited by exactly one player. We present two weighted allocation rules, the weighted down-home allocation and the weighted neighbour-home allocation, both inspired by the painting story in Maschler et al. (1995) . We show, in a constructive way, that the core equals both the set of weighted down-home allocations and the set of weighted neighbour allocations. Since every weighted down-home allocation specifies a weighted Shapley value (Kalai and Samet (1988)) in a natural way, and vice versa, our results provide an alternative proof of the fact that the core of a standard fixed tree game equals the set of weighted Shapley values. The class of weighted neighbour allocations is a generalization of the nucleolus, in the sense that the latter is in this class as the special member where players have all equal weights. 相似文献
107.
Spectral estimation based on acoustic backscatter from a motionless stochastic medium is described for characterization of aberration in ultrasonic imaging. The underlying assumptions for the estimation are: The correlation length of the medium is short compared to the length of the transmitted acoustic pulse, an isoplanatic region of sufficient size exists around the focal point, and the backscatter can be modeled as an ergodic stochastic process. The motivation for this work is ultrasonic imaging with aberration correction. Measurements were performed using a two-dimensional array system with 80 x 80 transducer elements and an element pitch of 0.6 mm. The f number for the measurements was 1.2 and the center frequency was 3.0 MHz with a 53% bandwidth. Relative phase of aberration was extracted from estimated cross spectra using a robust least-mean-square-error method based on an orthogonal expansion of the phase differences of neighboring wave forms as a function of frequency. Estimates of cross-spectrum phase from measurements of random scattering through a tissue-mimicking aberrator have confidence bands approximately +/- 5 degrees wide. Both phase and magnitude are in good agreement with a reference characterization obtained from a point scatterer. 相似文献
108.
We demonstrate a systematic approach to Heisenberg-limited lithographic image formation using four-mode reciprocal binomial states. By controlling the exposure pattern with a simple bank of birefringent plates, any pixel pattern on a (N+1) x (N+1) grid, occupying a square with the side half a wavelength long, can be generated from a 2N-photon state. 相似文献
109.
Feifel R Burmeister F Sałek P Piancastelli MN Bässler M Sorensen SL Miron C Wang H Hjelte I Björneholm O Naves de Brito A Gel'mukhanov FK Agren H Svensson S 《Physical review letters》2000,85(15):3133-3136
The femtosecond dissociation of HCl after core excitation has been studied through the resonant Auger decay. The spectra contain contributions from decay occurring at both "molecular" and "atomic" internuclear distances. We have observed a new interference mechanism in these spectra: An atomic spectral line develops into a negative spectral contribution, a "hole," when detuning the excitation energy from the maximum of the Cl2p(-1)sigma(*) resonance. Resonant x-ray scattering theory quantitatively explains this behavior as due to a novel destructive continuum-continuum interference between molecular and atomic contributions to the Auger decay. 相似文献
110.
The perfusion in tumors shows substantial spatial heterogeneity compared to that in normal tissues. The aim of the present study was to evaluate the intratumor heterogeneity in perfusion in tumors of two amelanotic human melanoma xenograft lines, A-07 and R-18, grown intradermally in Balb/c nu/nu mice. A non-invasive contrast-enhanced magnetic resonance imaging method yielding results in absolute values was applied. The perfusion was determined in manually defined regions of interest, corresponding to a whole tumor or to subregions of a tumor. The mean perfusion and the intertumor heterogeneity in perfusion were similar for the two tumor lines. For whole A-07 tumors, the perfusion ranged from 0.089 mL/(g . min) to 0.20 mL/(g . min) [mean: 0.15 mL/(g . min)], and for whole R-18 tumors, from 0.030 mL/(g . min) to 0.17 mL/(g . min) [mean: 0.13 mL/(g . min)]. The intratumor heterogeneity, on the other hand, was estimated to be 6.4 times larger in A-07 tumors than in R-18 tumors. The highest perfusion values, up to 0.69 mL/(g . min), were found in subregions of A-07 tumors. The intratumor heterogeneity was substantially larger than the intertumor heterogeneity in A-07 tumors, whereas in R-18 tumors, the intratumor heterogeneity was similar to the intertumor heterogeneity. These observations imply that measurements of mean tumor perfusion may have limited value as a predictive assay for outcome of treatment. 相似文献