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81.
Patrizia Calaminici Victor D. Domínguez-Soria Gerald Geudtner Elizabeth Hernández-Marín Andreas M. Köster 《Theoretical chemistry accounts》2006,115(4):221-226
The parallelization of the three-center electron repulsion integrals arising from the variational fitting of the Coulomb potential
is presented. A scheme for dynamical load balancing of the corresponding loop structure is discussed. The implementation in
the density functional theory program deMon using the message passing interface is described. The efficiency of the parallelization
is analyzed by selected benchmark calculations 相似文献
82.
K. Suvardhan K. Suresh Kumar D. Rekha K. Kiran B. Jaya Raj P. Chiranjeevi 《Journal of Analytical Chemistry》2007,62(4):336-341
Newly synthesized 2-propylpiperidine-1-carbodithioate (2-PPC) was used for the extraction of Cr(III), Ni(II), and Zn(II) from
various water samples. In the present investigation, the use of a syringe loaded with sorbent for the separation and enrichment
of Cr(III), Ni(II), and Zn(II) prior to their determination by inductively coupled plasma-atomic emission spectrometry (ICP-AES)
was proposed to substitute the batch and column techniques. The described method was compared with the column technique with
respect to fastness, simplicity, recovery, and risk of contamination. The syringe was loaded with 1.0 g of sorbent in order
to retain the analyte elements. Next, 7.0 mL of sample solution (pH 5.0 ± 0.2) was drawn into the syringe in 15 s and discharged
over 15 s. Then, an eluent (3.0 M HCl) was drawn into the syringe and ejected back to desorb the analyte elements. At the
optimum conditions, the percentage recoveries of Cr(III), Ni(II), and Zn(II) were in the range of 94.50 to 99.62% with a standard
deviation (S.D.) of 0.03%. The elements could be concentrated by drawing and discharging several portions of sample successively
and eluting only one time. The detailed study of various interferences proved the method to be highly selective. The risk
of contamination is less than that with the column technique. The method was successfully applied to the determination of
Cr(III), Ni(II), and Zn(II) in spiked and natural water samples. The results obtained are in good agreement with those obtained
by the reported methods at the 95% confidence level.
The text was submitted by the authors in English. 相似文献
83.
The electrical conductivities of aqueous solutions of Na(2)SO(4), H(2)SO(4), and their mixtures have been measured at 373-673 K at 12-28 MPa in dilute solutions for molalities up to 10(-2) mol kg(-1). These conductivities have been fit to the conductance equation of Turq et al.(1) with a consensus mixing rule and mean spherical approximation activity coefficients. Provided the concentration is not too high, all of the data can be fitted by a solution model that includes ion association to form NaSO(4)(-), Na(2)SO(4)(0), HSO(4)(-), H(2)SO(4)(0), and NaHSO(4)(0). The adjustable parameters of this model are the dissociation constants of the SO(4)(-) species and the H(+), SO(4)(-2), and HSO(4)(-) conductances (ion mobilities) at infinite dilution. For the 673 K and 230 kg m(-3) state point with the lowest dielectric constant, epsilon = 3.5, where the Coulomb interactions are the strongest, this model does not fit the experimental data above a solution molality of 0.016. Including the species H(9)(SO(4))(5)(-) gave satisfactory fits to the conductance data at the higher concentrations. 相似文献
84.
Homopolymer adsorption from a dilute solution on an interacting (attractive) surface under static equilibrium conditions is studied in the framework of a Hamiltonian model. The model makes use of the density of chain ends n(1,e) and utilizes the concept of the propagator G describing conformational probabilities to locally define the polymer segment density or volume fraction phi; both n(1,e) and phi enter into the expression for the system free energy. The propagator G obeys the Edwards diffusion equation for walks in a self-consistent potential field. The equilibrium distribution of chain ends and, consequently, of chain conformational probabilities is found by minimizing the system free energy. This results in a set of model equations that constitute the exact continuum-space analog of the Scheutjens-Fleer (SF) lattice statistical theory for the adsorption of interacting chains. Since for distances too close to the surface the continuum formulation breaks down, the continuum model is here employed to describe the probability of chain configurations only for distances z greater than 2l, where l denotes the segment length, from the surface; instead, for distances z < or = 2l, the SF lattice model is utilized. Through this novel formulation, the lattice solution at z = 2l provides the boundary condition for the continuum model. The resulting hybrid (lattice for distances z < or = 2l, continuum for distances z > 2l) model is solved numerically through an efficient implementation of the pseudospectral collocation method. Representative results obtained with the new model and a direct application of the SF lattice model are extensively compared with each other and, in all cases studied, are found to be practically identical. 相似文献
85.
The oxygen atom transfer (OAT) reactivity of TpMoO2Cl with PMe3, PEt3, and PPhMe2 (where Tp = hydrotris(3,5-dimethylpyrazol-1-yl)borate) has been investigated. The OAT reactions proceed through a diamagnetic Mo(IV) phosphoryl intermediate complex of general formula TpMoOCl(OPR3) (OPR3 = OPMe3, OPEt3, OPPhMe2), which have been isolated and characterized by 1H and 31P NMR, UV-visible, and infrared spectroscopies and electrospray ionization mass spectrometry. Solid-state crystal structures of TpMoOCl(OPMe3) and TpMoOCl(OPPhMe2) are also reported, the oxygen-to-phosphorus distances agree with a double-bond formulation and a single bond between the metal and the phosphoryl oxygen atom. The stability of the phosphoryl intermediate complexes depends on the steric properties of the coordinated phosphine-oxides. These intermediate complexes have been converted to solvent-coordinated species, TpMoOCl(solv) (solv = acetonitrile or dmf), and the coordinated solvents exchange with the bulk solvent. 相似文献
86.
Victor Barba Julián Vázquez Rosa Santillan 《Journal of organometallic chemistry》2005,690(9):2351-2357
The syntheses of eight [4.3.0] heterobicyclic boronates containing a N → B coordinative bond are described. The monomeric compounds were prepared by reaction of arylboronic acids with a tridentate ligand having the ONO donor set of atoms. It was shown that substituents at the para-position of the B-phenyl moiety transmit electronic effects to the CN bond which in turn is polarized by formation of the N → B coordination bond. At the same time, related tridentate ligands were also reacted with 1,4-benzenediboronic acid in order to prepare benzene diboron complexes. The structure of this type of compounds was confirmed by X-ray analysis for one of the derivatives. 相似文献
87.
An action spectrum was obtained for lethal photosensitization of Candida albicans that had been pre-irradiated with a sub-lethal low dose of broad-band UV-A after incubation with 8-methoxypsoralen and then washed to remove any non-photobound 8-methoxypsoralen. The resultant spectrum with a peak in the 320-335 nm region was similar to that obtained by a conventional method (single irradiation only) and also to the absorption spectrum of the 4',5'-monoadduct. These data support the hypothesis that the chromophore for lethal photosensitization by 8-methoxypsoralen is the 8-methoxypsoralen/DNA 4',5'-monoadduct rather than 8-methoxypsoralen itself. 相似文献
88.
We propose finitely convergent methods for solving convex feasibility problems defined over a possibly infinite pool of constraints. Following other works in this area, we assume that the interior of the solution set is nonempty and that certain overrelaxation parameters form a divergent series. We combine our methods with a very general class of deterministic control sequences where, roughly speaking, we require that sooner or later we encounter a violated constraint if one exists. This requirement is satisfied, in particular, by the cyclic, repetitive and remotest set controls. Moreover, it is almost surely satisfied for random controls.
相似文献89.
Harel Michel Ngatchou-Wandji Joseph Andriamampionona Livasoa Harison Victor 《Statistical Inference for Stochastic Processes》2022,25(3):485-504
Statistical Inference for Stochastic Processes - This paper deals with the weak convergence of nonparametric estimators of the multidimensional and multidimensional-multivariate renewal functions... 相似文献
90.
The Ramanujan Journal - This paper provides elementary proofs for several types of congruences involving multipartitions and self-convolutions of the divisor function. Our computations use... 相似文献