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971.
Laura Zanetti-Polzi Paolo Marracino Massimiliano Aschi Isabella Daidone Antonella Fontana Francesca Apollonio Micaela Liberti Guglielmo D’Inzeo Andrea Amadei 《Theoretical chemistry accounts》2013,132(11):1-10
A benchmark biochemical reaction is here theoretically investigated by means of a perturbative approach in order to model each reaction step. The reaction is the flavin-indole electron transfer, involving also a spin-state relaxation of the ionic complex. The whole reaction path is modeled and the kinetics of the process is studied. The dipolar interaction between the two radicals is explicitly considered during the dynamic evolution of the system in order to investigate the proper conditions for the triplet-to-singlet transition to occur. 相似文献
972.
Abstract The behavior of a fiber laser-amplifier is considered, including the effects of mode coupling, radiation losses, and noise. In the linear regime, a competitive effect between mode coupling and losses is present, in the sense that mode coupling tends to equalize the gains of different modes, while radiation losses favor low-order modes. Thus, single-mode amplification and collective amplification are predominant, respectively, in the weak and strong coupling case. In the saturated regime a mode coupling effect is found that is independent of fiber imperfections and relies on the nonlinear nature of the process. 相似文献
973.
The purpose of this work is to discuss a methodology for the interpretation of experimental data and its application, in the context of thermo-elasto-dynamics, to the investigation of the time dependence of variables, such as the resonance frequency of a consolidated granular sample, subjected to various protocols of varying temperature. An analytical equation is deduced, which fits extremely well the experimental curves and has the expected asymptotic behavior of the dependent variable. It also predicts the observed asymmetry in the response to the sign of the temperature variation. 相似文献
974.
A new setup for the prospective investigation of the active damping properties of magnetostrictive (MST) actuators has been realized. A dynamical finite element analysis has been carried out to meet the design requirements concerning the eigenvalues spectra and the mode shapes of the setup: experimental and numerical results match satisfactorily. The setup has given a clear evidence of the damping capabilities of a MST actuator developed by our group and utilized as a compensator of external harmonic excitations. 相似文献
975.
976.
Paolo Domiano Amos Musatti Mario Nardelli Corrado Pelizzi Giovanni Predieri 《Transition Metal Chemistry》1979,4(6):351-354
Summary The x-ray crystal structure of the title complex is described Crystals are monoclinic, space groupP21/n, with unit-cell dimensions:a=18.070(2),b=13.471(2),c=6.788(2) Å,=94.70(1),Z=4. The structure was solved from diffractometer data by Patterson and Fourier methods and refined by least-squares techniques toR=5.0% for 2451 independent reflections. It consists of complex molecules, in which the copper atom square planar coordination comprises the chlorine atom, Cu-Cl=2.240(3) Å, and the organic ligand which acts as terdentate through the oxygen atom [Cu-O=1.948(3) Å] and a nitrogen atom, [Cu-N=1.933(5) Å] from the hydrazidic chain and the oxygen atom, [Cu-O = 1.894(4) Å] from the pyridoxal group. 相似文献
977.
Second-order properties are computed by diagonalizing a perturbed hamiltonian in a linear space L of low dimensionality. The choice of the basis vectors generating L is suggested by perturbation theory and previous work on correlation energy. Diagrammatic techniques can be used to compute the relevant matrix elements. Test numerical computations performed on the hydrogen molecule gave satisfactory results for the dipole polarizability and nuclear spin-spin coupling constant. 相似文献
978.
A method is described whereby molecular symmetry is employed to reduce the number of two-electron integrals in perturbed Hartree–Fock calculations of second-order properties. The method is a generalization of the Dacre–Elder procedure. First- and second-rank perturbing tensor operators are examined in the coupled HF approach to electric dipole polarizabilities, magnetic susceptibilities, quadrupole polarizabilities, and spin-dopolar contributions to spin–spin coupling constants. The procedure sketched here permits a large saving of computer efforts, which is shown by some illustrative examples. 相似文献
979.
Torquato Mussini Maurizio Cicognini Paolo Longhi Sandra Rondinini Arthur K. Covington 《Analytica chimica acta》1984
Standard pH(S) values for 0.05 mol kg?1 potassium hydrogenphthalate (KHpH) reference buffer solutions in 10, 30 and 50% (w/w) 1,4-dioxane/water solvent mixtures within the temperature range 288.15–318.15 K are determined from e.m.f. measurements of the cell without transference Pt|H2|KHPh + KCl|AgCl|Ag|Pt. The consistency of the results is analysed by a recently described method of multilinear regression of the quantity p(aHγCl) as a function of both solution composition and temperature. The standard pH(S) determined can be reproduced to within ±0.01 by the equation pH(S) - 4.004 + 3.309w + 0.408z + 1.037w3 - 14.95zw2 + 27.1zw3, where w is the weight fraction of dioxane in the solvent mixture,z = (T –θ)/θ, and θ - 298.15 K. Values of the first ionization constant of phthalic acid (H2Ph; benzene-1,2-dicarboxylic acid) in the above solvent mixtures are also determined from e.m.f. measurements of the cell without transference Pt|H2|H2Ph + KHPh + KCl|AgCl|Ag|Pt. 相似文献
980.
M.Antonietta Loreto Lucio Pellacani Paolo A Tardella Elena Toniato 《Tetrahedron letters》1984,25(38):4271-4274
Ethoxycarbonylnitrene (EtOCON) generated by α-elimination adds cleanly to allylic ethers giving substituted aziridines. Similar addition via nitrenium ion (EtOCONH+) gives derivatives of β-amino alcohols. 相似文献