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121.
M. F. Ferreira Marques P. A. Schubiger 《Journal of Radioanalytical and Nuclear Chemistry》1980,55(1):131-134
The elemental concentration of the ceramic standard material F, G, H, J and K of the Centre de Recherches Archéologiques Médiévales,
Université de Caen have been determined based upon the Perlman/Asaro Standard. The analysis has been done by instrumental
neutron activation analysis. Results are given for Fe, Na, K, Ba, Co, Cr, Cs, Eu, Ga, La, Lu, Mn, Rb, Sc, Ta, Yb. 相似文献
122.
J.P. Santos J.P. Marques F. Parente E. Lindroth S. Boucard P. Indelicato 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1998,1(2):149-163
Structure and QED effects for and levels are calculated for lithiumlike U89+ trough neonlike U82+, lithiumlike Th87+ trough neonlike Th80+ and lithiumlike Bi80+ trough neonlike Bi73+. The results of the first two sets are compared with recent measurements of the transition energy in 3 to 10-electron ions. Good agreement with experiment is found for most of the observed lines. Forty-one
possible transitions are calculated for each ion in the eight ionization states, in the experimental energy range. Twenty-eight
of these transitions have not been observed, nor calculated previously. We also calculate transition rates, branching ratios,
excitation and ionization cross sections and confirm that the thirteen experimental o
bserved transitions correspond to the ones with highest relative intensities. However, we find nineteen more transitions that
could be measured in a more sensitive experiment.
Received: 5 November 1997 / Accepted: 8 December 1997 相似文献
123.
Varsano D Di Felice R Marques MA Rubio A 《The journal of physical chemistry. B》2006,110(14):7129-7138
We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and experimental data and used to assess the accuracy of the method and the quality of the exchange-correlation functional. Our approach turns out to be a reliable tool to describe the response of the nucleobases. Furthermore, we analyze in detail the impact of hydrogen bonding and pi-stacking in the calculated spectra for both Watson-Crick base pairs and Watson-Crick stacked assemblies. We show that the reduction of the UV absorption intensity (hypochromicity) for light polarized along the base-pair plane depends strongly on the type of interaction. For light polarized perpendicular to the basal plane, the hypochromicity effect is reduced, but another characteristic is found, namely a blue shift of the optical spectrum of the base-assembly compared to that of the isolated bases. The use of optical tools as fingerprints for the characterization of the structure (and type of interaction) is extensively discussed. 相似文献
124.
Cardoso AS Marques MM Srinivasan N Prabhakar S Lobo AM Rzepa HS 《Organic & biomolecular chemistry》2006,4(21):3966-3972
Rearrangement of N(a)-prenyl-N(b)-acetyltryptamine, induced by BF3.Et2O at low temperature, leads to a 2-prenyl derivative, and thence to the tricyclic tryptamine 7 and the indoline 8. Similarly, N(a)-prenyl-N(b)-phthaloyl-l-tryptophan methyl ester furnished the corresponding 2-prenyl derivative 16, a known advanced precursor of tryprostatin B. Density functional (B3LYP) calculations for the putative rearrangement transition state for N-prenylskatole show that prior coordination of BF3 to the indolic nitrogen changes the character of the subsequent sigmatropic pericyclic shifts from being entirely covalent to acquiring a significant degree of ionic character. The shifting prenyl group favours the endo over the exo mode of the transition state by 4.1 kcal mol(-1). 相似文献
125.
Set-Valued and Variational Analysis - For solving monotone inclusion problems, we propose an inertial under-relaxed version of the relative-error hybrid proximal extragradient method. We study the... 相似文献
126.
Large-Eddy Simulation is performed for a single day from the Cooperative Atmosphere-Surface Exchange Study (CASES-99) field program. This study investigates an observed case of evening transition boundary layer over land. Parameters of the ambient atmosphere in the LES-decay studies conducted so far were typically prescribed in an idealized form. To provide suitable data under the wide range of the PBL weather conditions, the LES should be able to adequately reproduce the PBL turbulence dynamics including–if possible–baroclinicity, radiation, large scale advection and not only be related to a decreasing surface heating. In addition LES-decay studies usually assume that the sensible heat flux decreases instantaneously or with a very short time scale. The main purpose of this investigation is to study the decay of boundary-layer average turbulent kinetic energy at sunset with Large-Eddy Simulation that is forced with realistic environment conditions. This allows investigating the Turbulent Kinetic Energy decay over the realistic time scale that is observed in the atmosphere. During the intermediate and last stage of decay of the boundary-layer average Turbulent Kinetic Energy the exponents of the decay power law t−n go from 2 to 6, as evidenced by experimental results and recent analytical modeling in the surface layer. 相似文献
127.
K. Tshoo Y. Satou H. Bhang S. Choi T. Nakamura S. Deguchi Y. Kawada Y. Kondo N. Kobayashi Y. Nakayama K. N. Tanaka N. Tanaka N. Aoi M. Ishihara T. Motobayashi H. Otsu H. Sakurai S. Takeuchi Y. Togano K. Yoneda Z. H. Li F. Delaunay J. Gibelin F. M. Marques N. A. Orr T. Honda M. Matsushita T. Kobayashi Y. Miyashita T. Sumikama K. Yoshinaga S. Shimoura D. Sohler T. Zheng Z.X. Cao 《Few-Body Systems》2013,54(1-4):459-463
The unbound excited states of the most neutron-rich dripline oxygen isotope, 24O, have been investigated by using the 24O(p,p′)24O* reaction at the beam energy of 62 MeV/nucleon in inverse kinematics. The first and second unbound excited states of 24O have been observed at ${E_{\rm x}= 4.63_{-0.14}^{+0.30}}$ MeV and ${E_{\rm x}= 5.13_{-0.24}^{+0.19}}$ MeV (preliminary) along with the evidence for another higher lying state at around 7.3 MeV. The quadrupole deformation parameter ${\beta_{2^+}}$ was deduced to be ${0.15_{-0.03}^{+0.08}}$ (preliminary) for the first time. The systematics of the ${\beta_{2^+}}$ and the ${E_{\rm x}(2_1^+)}$ in the Z = 8 isotopes shows the N = 16 spherical shell closure in 24O. 相似文献
128.
Arpita Varadwaj Helder M. Marques Pradeep R. Varadwaj 《Journal of computational chemistry》2019,40(20):1836-1860
The wide occurrence of halogen-centered noncovalent interactions in crystal growth and design prompted this study, which includes a mini review of recent advances in the field. Particular emphasis is placed on providing compelling theoretical evidence of the formation of these interactions between sites of positive electrostatic potential, as well as between sites of negative electrostatic potential, localized on the electrostatic surfaces of the bound fluorine atoms in a prototypical system, hexafluoropropylene (C3F6), upon its interaction with another same molecule to form (C3F6)2 dimers. The existence of σ- and π-hole interactions is shown for the stable dimers. Even so, weakly bound interactions locally responsible in holding the molecular fragments together cannot and should not be overlooked since they are partly responsible for determining the overall geometry of the crystal. The results of combined quantum theory of atoms in molecules, molecular electrostatic surface potential, and reduced density gradient noncovalent interaction analyses showed that these latter interactions do indeed play a role in the stability and growth of crystalline C3F6 itself and the (C3F6)2 dimers. A symmetry adapted perturbation theory energy decomposition analysis leads to the conclusion that a great majority of the (C3F6)2 dimers examined are the consequence of dispersion (and electrostatics), with nonnegligible contribution from polarization, which together competes with an exchange repulsion component to determine the equilibrium geometries. In a few structures of the (C3F6)2 dimer, the fluorine is found to serve as a six-center five-bond donor/acceptor, as found for carbon in other systems (Malischewski and Seppelt, Angew. Chem. Int. Ed. 2017, 56, 368). © 2019 Wiley Periodicals, Inc. 相似文献
129.
Exposure risk assessment of uranium intake of the milk products from the region of Pernambuco,Brazil
dos Santos Amaral Romilton dos Santos Júnior José Araújo da Silva Aquino Fabiana de Albuquerque Amaral Bruno Fernández Zahily Herrero Bezerra Mariana Brayner Cavalcanti Freire da Silva Arykerne Nascimento Casado dos Santos Djalma Cordeiro do Nascimento Santos Josineide Marques da Silva Alberto Antônio de Barros Correia Filipe Lopes 《Journal of Radioanalytical and Nuclear Chemistry》2019,319(3):927-935
Journal of Radioanalytical and Nuclear Chemistry - Haloperidol (HP) is a dopamine blocking agent. HP was radiolabeled with 125I using direct electrophilic substitution. Different HP formulations... 相似文献
130.
The origin of paramagnetic centers in graphite-like amorphous carbon is investigated. The films were deposited by the ion beam assisted deposition (IBAD) and have a concentration of sp2 sites of about 90% and zero energy band gap. The density of the film and the electrical resistivity are close to these of crystalline graphite. However, the hardness and stress of the films are similar to those of diamond-like carbon. Electron spin resonance (ESR) performed at the X-band (9.4 GHz) revealed an unexpected low density of paramagnetic centers, ascribed to conduction electrons with a g-value of about 2.003. 相似文献