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排序方式: 共有525条查询结果,搜索用时 15 毫秒
1.
Rodolfo Rodríguez 《Numerical Methods for Partial Differential Equations》1994,10(5):625-635
In this article, Zienkiewicz-Zhu estimator is analyzed for the piecewise linear finite element approximate solution of an elliptic problem. The estimator is proved to be equivalent to the error for the Poisson equation with a homogeneous Dirichlet boundary condition for any triangular regular mesh. No assumptions are needed about the regularity of the solution (i.e., solutions with corner singularities are not excluded). The estimator is also proved to be asymptotically exact on subdomains where the solution is smooth when parallel meshes are used. Therefore, its behavior is similar to that of other well-known estimators. © 1994 John Wiley & Sons, Inc. 相似文献
2.
Cayetano Di Bartolo Rodolfo Gambini Jorge Griego 《Communications in Mathematical Physics》1993,158(2):217-240
A set of coordinates in the non-parametric loop-space is introduced. We show that these coordinates transform under infinite dimensional linear representations of the diffeomorphism group. An extension of the group of loops in terms of these objects is proposed. The enlarged group behaves locally as an infinite dimensional Lie group. Ordinary loops form a subgroup of this group. The algebraic properties of this new mathematical structure are analyzed in detail. Applications of the formalism to field theory, quantum gravity and knot theory are considered. 相似文献
3.
Braulio Insuasty Fernando Fernandez Jairo Quiroga Rodolfo Moreno Roberto Martinez Enrique Angeles Ruban Gavito Regina H. S. De Almeida 《Journal of heterocyclic chemistry》1998,35(4):977-981
The reaction of 1,2-diaminobenzenes with substituted 1,2-dibenzoyl-1,2-dibromoethanes constitutes a convenient synthetic route to the hitherto 2-(p-R-benzoylmethylene)-3-(p-R-phenyl)-1H-quinoxalines. Structures of all products were elucidated by ir, 1H and 13C-nmr, mass spectra data. X-Ray crystallography data confirm assigned structures. 相似文献
4.
Catalina Soriano‐Correa Rodolfo O. Esquivel Robin P. Sagar 《International journal of quantum chemistry》2003,94(3):165-172
A theoretical study at the Hartree–Fock and density functional theory levels is performed on sulfonamide‐type bacteriostatic compounds with the aim to provide an insight into their structure–activity relationship. The basicity of the p‐amino group is analyzed by means of the proton affinities and the protonation energies, showing that molecules presenting bacteriostatic activity are less basic, i.e., they are characterized by larger protonation energies and smaller proton affinities. The acidity of the amide group is analyzed through the deprotonation energy. The results reveal that the more acidic molecules present a larger bacteriostatic activity. This result is also confirmed from a study of bond orders. A bond order analysis of the amide group suggests that the electron attracting group in these molecules is responsible for the increase in acidity. The charge of the SO2 group is also shown to be affected by the presence of the electron attracting group and consequently related to the acidity of the molecules. A geometric analysis shows that structures in which the amino group is more coplanar with respect to the benzenic ring possess larger bacteriostatic activity. A conformational analysis of these molecules illustrates that active molecules have relatively larger torsion energy barriers. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 165–172, 2003 相似文献
5.
Gómez-Balderas R Raffa DF Rickard GA Brunelle P Rauk A 《The journal of physical chemistry. A》2005,109(24):5498-5508
A systematic study of the binding motifs of Cu(II) and Cu(I) to a methionine model peptide, namely, N-formylmethioninamide 1, has been carried out by quantum chemical computations. Geometries of the coordination modes obtained at the B3LYP/6-31G(d) level of theory are discussed in the context of copper coordination by the peptide backbone and the S atom of a methionine residue in peptides with special emphasis on Met35 of the amyloid-beta peptide (Abeta) of Alzheimer's disease. The relative binding free energies in the gas phase, DeltaG(g), are calculated at the B3LYP/6-311+G(2df,2p)//B3LYP/6-31G(d) level of theory, and the solvation affects are included by means of the COSMO model to obtain the relative binding energies in solution, DeltaG(aq). A free energy of binding, DeltaG(aq) = -19.4 kJ mol(-1), relative to aqueous Cu(II) and the free peptide is found for the most stable Cu(II)/Met complex, 12. The most stable Cu(I)/Met complex, 23, is bound by -15.6 kJ mol(-1) relative to the separated species. The reduction potential relative to the standard hydrogen electrode is estimated to be E degrees (12/23) = 0.41 V. On the basis of these results, the participation of Met35 as a low affinity binding site of Cu(II) in Abeta, and its role in the redox chemistry underlying Alzheimer's disease is discussed. 相似文献
6.
Gianna Borghesani Rodolfo Pedriali Fernando Pulidori 《Journal of solution chemistry》1989,18(3):289-300
The heats of dilution and the osmotic coefficients for some aliphatic diols (1,3-propanediol; 1,2-butanediol; 1,3-butanediol; 1,4-butanediol; 2,3-butanediol; 1,5-pentanediol; 1,6-hexanediol) in water at 25°C are reported. The experimental free energy and enthalpy pairwise interaction coefficients were evaluated and are discussed in terms of the hydrophobic-hydrophilic properties of the solutes. The effect of the mutual position of the polar hydrophilic groups in the molecule on the experimental interaction coefficients transposed to the McMillan-Mayer (MM) state is emphasized. The Sawage-Wood additivity of groups (SWAG) approach has been used and critically discussed.Paper presented at J.C.A.T. '86-Ferrara 27–30 Ottobre 1986. 相似文献
7.
Rodolfo Tello-Aburto 《Tetrahedron letters》2006,47(33):5915-5917
The preparation of a 12-membered ring macrolactone model of auriside that contains a pendant diene chain bearing a bromide was investigated employing two approaches. The first approach utilized an oxidative rearrangement of a tertiary allylic alcohol on a 12-membered ring. The second approach was based on a 1,4-methylation of an ynone followed by macrolactonization. 相似文献
8.
The physiological relationships between the effects of phytochrome photoequilibrium (Pfr/P) on internode extension growth and dry matter accumulation were investigated in white light (WL)-grown Sinapis alba L. seedlings. After 11 days under continuous WL, the seedlings were exposed: (a) to pulses of light providing different Pfr/P, followed by 24 h darkness (D); (b) to pulses of light providing different Pfr/P, followed by 3 h D and 24 h continuous WL; (c) to continuous WL with or without supplementary far-red light (to reduce Pfr/P); or (d) to pulses of light providing different Pfr/P followed by D, in factorial combination with either water or a saturating (0.2 M) sucrose solution applied to one of the leaves. In D (“a” and “d”) low, compared to high Pfr/P increased both internode extension growth and dry weight to the same extent. Under WL (“b” and “c”) low PfrlP promoted internode extension growth but had no proportional effects on internode dry weight. Sucrose promoted internode extension growth with a lag of at least 8 h (compared to the rapid effect of low Pfr/P) and did not reduce the effect of low Pfr/P. These results indicate that Pfr/P effects on internode extension growth are not the consequence of changes in photoassimilate translocation from the leaves. Under WL, PfdP effects on internode length occur partially at the expense of internode dry matter per unit length. 相似文献
9.
A preconcentration and determination methodology for vanadium at trace levels in parenteral solutions was developed. Cloud point extraction was successfully employed for the preconcentration of vanadium prior to inductively coupled plasma atomic optical emission spectrometry (ICP-OES) coupled to a flow injection (FI) system. The vanadium was extracted as vanadium-2-(5-bromo-2-pyridylazo)-5-diethylaminophenol [V-(5-Br-PADAP)] complex, at pH 3.7 mediated by micelles of the nonionic surfactant polyoxyethylene (5.0) nonylphenol (PONPE 5.0). The extracted surfactant-rich phase (100 mul) was mixed with 100 mul of ethanol and this final volume injected into ICP-OES for the vanadium determination. Under these conditions, the 50 ml sample solution preconcentration allowed raising an enrichment factor of 250-fold; however, it was possible to obtain a theoretical enrichment factor of 500-fold. The lower limit of detection (LOD) obtained under the optimal conditions was 16 ng l(-1). The precision for 10 replicate determinations at the 2.0 mug l(-1) V level was 2.3% relative standard deviation (RSD), calculated with the peak heights. The calibration graph using the preconcentration system for vanadium was linear with a correlation coefficient of 0.9996 at levels near the detection limits up to at least 50 mug l(-1). The method was successfully applied to the determination of vanadium in parenteral solution samples. 相似文献
10.
We show that classical chaotic scattering has experimentally measurable consequences for the quantum conductance of semiconductor microstructures. These include the existence of conductance fluctuations-a sensitivity of the conductance to either Fermi energy or magnetic field-and weak-localization-a change in the average conductance upon applying a magnetic field. We develop a semiclassical theory and present numerical results for these two effects in which we model the microstructures by billiards attached to leads. We find that the difference between chaotic and regular classical scattering produces a qualitative difference in the fluctuation spectrum and weak-localization lineshape of chaotic and nonchaotic structures. While the semiclassical theory within the diagonal approximation accounts well for the weak-localization lineshape and for the spectrum of the fluctuations, we uncover a surprising failure of the semiclassical diagonal-approximation theory in describing the magnitude of these quantum transport effects. 相似文献