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31.
Adam S. Plaziak Jaroslaw Spychala Krzysztof Golankiewicz 《Journal of mass spectrometry : JMS》1991,26(12):1092-1094
N(Pyrimidin-2-yl)-glycine, -alanine and -phenylalanine (1-3) and their methyl esters (4-6) were investigated using electron impact (EI) mass Spectrometry. The results showed that EI-induced decomposition occurs on the carboxylic group or involves the loss of R2OH. In contrast to earlier investigations on N-(pyrimidin-4-yl)amino acids, elimination of water (in 1-3) or methanol (in 4-6) was found to be of EI-induced nature. The loss of 'COOH from M+ of ester 4 suggests the occurrence of a skeletal rearrangement leading to the isomeric N-methylamino acid. 相似文献
32.
33.
Lydéric Bocquet Jaroslaw Piasecki Jean-Pierre Hansen 《Journal of statistical physics》1994,76(1-2):505-526
The Fokker-Planck equation governing the evolution of the distribution function of a massive Brownian hard sphere suspended in a fluid of much lighter spheres is derived from the exact hierarchy of kinetic equations for the total system via a multiple-time-scale analysis akin to a uniform expansion in powers of the square root of the mass ratio. The derivation leads to an exact expression for the friction coefficient which naturally splits into an Enskog contribution and a dynamical correction. The latter, which accounts for correlated collisions events, reduces to the integral of a time-displaced correlation function of dynamical variables linked to the collisional transfer of momentum between the infinitively heavy (i.e., immobile) Brownian sphere and the fluid particles. 相似文献
34.
Sturm's chain technique for evaluation of a number of real roots of polynomials is applied to construct a simple algorithm for global optimization of polynomials or generally for rational functions of finite global minimal value. The method can be applied both to find the global minimum in an interval or without any constraints. It is shown how to use the method to minimize globally a truncated Fourier series. The results of numerical tests are presented and discussed. The cost of the method scales as the square of the degree of the polynomial. 相似文献
35.
Mehiddin Al-Baali Andrea Caliciotti Giovanni Fasano Massimo Roma 《Mathematical Methods of Operations Research》2017,86(3):501-522
In this paper we propose the use of damped techniques within Nonlinear Conjugate Gradient (NCG) methods. Damped techniques were introduced by Powell and recently reproposed by Al-Baali and till now, only applied in the framework of quasi-Newton methods. We extend their use to NCG methods in large scale unconstrained optimization, aiming at possibly improving the efficiency and the robustness of the latter methods, especially when solving difficult problems. We consider both unpreconditioned and Preconditioned NCG. In the latter case, we embed damped techniques within a class of preconditioners based on quasi-Newton updates. Our purpose is to possibly provide efficient preconditioners which approximate, in some sense, the inverse of the Hessian matrix, while still preserving information provided by the secant equation or some of its modifications. The results of an extensive numerical experience highlights that the proposed approach is quite promising. 相似文献
36.
Suarez E Nguyen HP Ortiz IP Lee KJ Kim SB Krzywinski J Schug KA 《Analytica chimica acta》2011,706(1):157-163
Malaria is a devastating mosquito-borne disease, which affects hundreds of millions of people each year. It is transmitted predominantly by Anopheles gambiae, whose females must be >10 days old to become infective. In this study, cuticular lipids from a laboratory strain of this mosquito species were analyzed using a mass spectrometry method to evaluate their utility for age, sex and mating status differentiation. Matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS), in conjunction with an acenaphthene/silver nitrate matrix preparation, was shown to be 100% effective in classifying A. gambiae females into 1, 7–10, and 14 days of age. MALDI-MS analysis, supported by multivariate statistical methods, was also effective in detecting cuticular lipid differences between the sexes and between virgin and mated females. The technique requires further testing, but the obtained results suggest that MALDI-MS cuticular lipid spectra could be used for age grading of A. gambiae females with precision greater than with other available methods. 相似文献
37.
Barbatti M Aquino AJ Szymczak JJ Nachtigallová D Lischka H 《Physical chemistry chemical physics : PCCP》2011,13(13):6145-6155
Deactivation of UV-excited cytosine is investigated by non-adiabatic dynamics simulations, optimization of conical intersections, and determination of reaction paths. Quantum chemical calculations are performed up to the MR-CISD level. Dynamics simulations were performed at multiconfigurational level with the surface hopping method including four electronic states. The results show the activation of four distinct reaction pathways at two different subpicosecond time scales and involving three different conical intersections. Most trajectories relax to a minimum of the S(1) state and deactivate with a time constant of 0.69 ps mainly through a semi-planar conical intersection along the n(O)π* surface. A minor fraction deactivate along ππ* regions of the S(1) surface. Sixteen percent of trajectories do not relax to the minimum and deactivate with a time constant of only 13 fs. 相似文献
38.
Garro Linck Y Chattah AK Graf R Romañuk CB Olivera ME Manzo RH Monti GA Spiess HW 《Physical chemistry chemical physics : PCCP》2011,13(14):6590-6596
Two polymorphic forms of a novel pharmaceutical compound, ciprofloxacin-saccharinate (CIP-SAC), are analyzed using one dimensional (1D) and two dimensional (2D) (1)H nuclear magnetic resonance (NMR) at fast magic angle spinning (MAS). Additionally (15)N spectroscopy and (1)H-(13)C correlation experiments were performed to complement our conclusions. The 1D (1)H NMR spectra of CIP and complexes reveal valuable information about the ionic bonding between ciprofloxacin and saccharine. Additionally, these spectra allow us to perform a clear characterization of each solid form, giving the number of molecules per unit cell in one of the polymorphs. From 2D (1)H-(1)H spectra obtained through double quantum correlations we can arrive at important conclusions about the hydrogen bonding, conformation, and intra and inter-molecular interactions present in these compounds. Comparing and contrasting the (1)H-(1)H correlation data obtained for both polymorphic forms and taking into account the single crystal structure data existing for the solid form CIP-SAC (II) was possible to extract some conclusions on the polymorph CIP-SAC (I) where no single crystal information is available. (1)H MAS NMR is shown to be an important tool in the field of polymorphism and for the characterization of multicomponent pharmaceutical compounds. 相似文献
39.
We investigate the mixed joint discrete value distribution and the mixed joint discrete universality for the pair consisting of a rather general form of zeta-function with an Euler product and a periodic Hurwitz zeta-function with transcendental parameter. The common differences of relevant arithmetic progressions are not necessarily the same. Also some generalizations are given. For this purpose, certain arithmetic conditions on the common differences are used.
相似文献40.
Warminski Jerzy Kloda Lukasz Latalski Jaroslaw Mitura Andrzej Kowalczuk Marcin 《Nonlinear dynamics》2021,105(4):3255-3270
Nonlinear Dynamics - This paper investigates the time-varying formation tracking (TVFT) problem of multiple heterogeneous Euler–Lagrange agents (MHELAs) with predefined-time convergence... 相似文献