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41.
Katarzyna Betlejewska-Kielak Elbieta Bednarek Armand Budzianowski Katarzyna Michalska Jan K. Maurin 《Molecules (Basel, Switzerland)》2021,26(13)
Racemic ketoprofen (KP) and β-cyclodextrin (β-CD) powder samples from co-precipitation (1), evaporation (2), and heating-under-reflux (3) were analysed using X-ray techniques and nuclear magnetic resonance (NMR) spectroscopy. On the basis of NMR studies carried out in an aqueous solution, it was found that in the samples obtained by methods 1 and 2, there were large excesses of β-CD in relation to KP, 10 and 75 times, respectively, while the sample obtained by method 3 contained equimolar amounts of β-CD and KP. NMR results indicated that KP/β-CD inclusion complexes were formed and the estimated binding constants were approximately 2400 M−1, showing that KP is quite strongly associated with β-CD. On the other hand, the X-ray single-crystal technique in the solid state revealed that the (S)-KP/β-CD inclusion complex with a stoichiometry of 2:2 was obtained as a result of heating-under-reflux, for which the crystal and molecular structure were examined. Among the methods used for the preparation of the KP/β-CD complex, only method 3 is suitable. 相似文献
42.
Paul Armand 《Computational Optimization and Applications》2003,26(1):5-34
We describe an infeasible interior point algorithm for convex minimization problems. The method uses quasi-Newton techniques for approximating the second derivatives and providing superlinear convergence. We propose a new feasibility control of the iterates by introducing shift variables and by penalizing them in the barrier problem. We prove global convergence under standard conditions on the problem data, without any assumption on the behavior of the algorithm. 相似文献
43.
Armand Siegel 《Foundations of Physics》1970,1(1):57-68
The quantum formalism ofdistinguishable, yetequivalent particles (with symmetric or antisymmetric wave functions) is here worked out. The result is an entirely explicit formulation of the way in which classical mechanics emerges from quantum mechanics for such particles. Distinguishability is achieved at the cost of dynamical precision; the two are, in fact, complementary.Research sponsored in part by the Air Force Office of Scientific Research, Office of Aerospace Research, United States Air Force, under AFOSR Grant No. 557–67. 相似文献
44.
The reactivity of bis(trimethylsilyl)peroxide with a variety of nucleophilic, electrophilic, oxidizing, and reducing agents has been investigated. 相似文献
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Considering the (117) face of an fcc crystal, the dispersion relations of localized surface modes and resonances have been calculated using the method of generating coefficients of Green functions. The force between atoms are limited to the central force between the nearest neighbours. In the direction of propagation orthogonal to a step, for each wavevector value, a localized surface mode and two resonances have been found. Their polarization amplitude and width have been calculated. It is shown that these results can be qualitatively understood by folding three times the dispersion relation of the (001) face which is the crystallographic plane of the terrace. In the direction parallel to the step, the dispersion relations are obtained by the superposition of the sagittal and transverse dispersion relation of the (001) face. The (117) configuration introduces a coupling between these two polarizations and some resonances appear. A general rule which enables one to predict qualitatively the shape of the dispersion relation for any vicinal surface of type (11m) is expressed. 相似文献
48.
Deniel Braem Fazil O. Gülaar Ulrich Burger Armand Buchs 《Journal of mass spectrometry : JMS》1979,14(11):609-617
The electron impact mass spectra of 2-cyclohexen-1-ol and of several of its 2H and 13C labelled analogues show that the molecular ions lose a methyl radical by a completely different means from the mechanism described previously. Moreover, the retro Diels–Alder reaction also proceeds in a non-classical way; in addition to the elimination of an olefinic molecule from unrearranged molecular ions, a second more important route implies a formal 1,3 allylic rearrangement prior to the retro Diels–Alder reaction. The mass spectra of a series of alkyl substituted homologues show that the competition between the two processes is closely related to the size of the olefinic moiety that is expelled. 相似文献
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The interaction of the monooxygenating type-3 copper enzyme Tyrosinase (Ty) from Streptomyces antibioticus with its inhibitor p-nitrophenol (pnp) was studied by paramagnetic NMR methods. The pnp binds to oxidized Ty (Ty(met)) and its halide (F(-), Cl(-)) bound derivatives with a dissociation constant in the mM range. The Cu(2) bridging halide ion is not displaced upon the binding of pnp showing that the pnp does not occupy the Cu(2) bridging position. The binding of pnp to Ty(met) or Ty(met)Cl leads to localized changes in the type-3 (Cu-His(3))(2) coordination geometry reflecting a change in the coordination of a single His residue that, still, remains coordinated to Cu. The binding of pnp to Ty(met)Cl causes a decrease in the Cu(2) magnetic exchange parameter -2J from 200 cm(-)(1) in the absence to 150 +/- 10 cm(-)(1) in the presence of pnp. From the (1)H and (2)D NMR relaxation parameters of pnp bound to Ty(met), a structural model of pnp coordination to the Ty type-3 center could be derived. The model explains the absence of hydroxylase activity in the closely related type-3 copper protein catechol oxidase. The relevance of the experimental findings toward the Ty catalytic mechanism is discussed. 相似文献