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51.
The electronic structure, stability, and lifetime of GaO2+ have been investigated using high-level ab initio calculations. The potential energy curves have been calculated at the CCSD(T)/aug-cc-pV5Z and at the MS-CASPT2/ANO-RCC levels of theory. Lifetimes were evaluated using the Exterior Complex Scaling (ECS) method and B-spline basis functions. Our calculations show that GaO2+ is a metastable species in the gas phase, since the diatomic dication, in its ground state, lies 97.1?kcal/mol above the Ga+ (1S)?+?O+ (4S) dissociation limit. However, the energy barrier that has to be overcome to reach this limit is 3?kcal/mol high so that five vibrational resonances can be accommodated between the bottom of the well and the top of the barrier. The evaluated lifetimes vary from hundreds of femtoseconds to approximately 1?s, so at least two of them have long enough lifetimes (1?s and 91???s) to be detected using mass spectrometry techniques, in agreement with the experimental evidence. In the experiment (Fiser et al. in Eur J Mass Spectrom 15:315?C324, 2009), GaO2+ was observed for an ion flight time of about ~12???s through a magnetic-sector mass spectrometer and unambiguously identified by its isotopic abundance. Our results also show that isotopic effects on the resonances?? energies and on their lifetimes, when 70Ga is replaced by 69Ga or 71Ga, are very small (~0.1 and ~1%, respectively), reflecting the large mass of the system. 相似文献
52.
53.
We introduce real JB*-triples as real forms of (complex) JB*-triples and give an algebraic characterization of surjective linear isometries between them. As main result we show: A bijective
(not necessarily continuous) linear mapping between two real JB*-triples is an isometry if and only if it commutes with the cube mappinga→a
3={aaa}. This generalizes a result of Dang for complex JB*-triples. We also associate to every tripotent (i.e. fixed point of the cube mapping) and hence in particular to every extreme
point of the unit ball in a real JB*-triple numerical invariants that are respected by surjective linear isometries. 相似文献
54.
The properties of the negative parity states of55Fe and57Fe are investigated in the framework of the intermediate coupling model. In the model, a neutron or a quasineutron is coupled to anharmonic vibrations of the core. Anharmonicities of the vibrations are estimated through the observed properties of the core. Energy levels, spectroscopic factors and electromagnetic properties have been calculated. The results of the present calculations are also compared with available experimental results and other theoretical results. The model reasonably accounts for many of the properties of the low-lying states. 相似文献
55.
56.
A combination of Mössbauer spectroscopy (CEMS and transmission) and scanning electron microscopy (SEM) with energy dispersive X-ray analysis (EDAX) was employed to study the differences between coat and body in Campanian and Terra Sigillata wares. Conclusions about type of clay, origin of colour, and fabric and firing technology are established. 相似文献
57.
We study the effect of symmetry breaking in a quantum phase transition on pairwise entanglement in spin-1/2 models. We give a set of conditions on correlation functions a model has to meet in order to keep the pairwise entanglement unchanged by a parity symmetry breaking. It turns out that all mean-field solvable models do meet this requirement, whereas the presence of strong correlations leads to a violation of this condition. This results in an order-induced enhancement of entanglement, and we report on two examples where this takes place. 相似文献
58.
Palacios RE Kodis G Herrero C Ochoa EM Gervaldo M Gould SL Kennis JT Gust D Moore TA Moore AL 《The journal of physical chemistry. B》2006,110(50):25411-25420
Two artificial photosynthetic antenna models consisting of a Si phthalocyanine (Pc) bearing two axially attached carotenoid moieties having either 9 or 10 conjugated double bonds are used to illustrate some of the function of carotenoids in photosynthetic membranes. Both models studied in toluene, methyltetrahydrofuran, and benzonitrile exhibited charge separated states of the type C*+-Pc*- confirming that the quenching of the Pc S1 state is due to photoinduced electron transfer. In hexane, the Pc S1 state of the 10 double bond carotenoid-Pc model was slightly quenched but the C*+-Pc*- transient was not spectroscopically detected. A semiclassical analysis of the data in hexane at temperatures ranging from 180 to 320 K was used to demonstrate that photoinduced electron transfer could occur. The model bearing the 10 double bond carotenoids exhibits biexponential fluorescence decay in toluene and in hexane, which is interpreted in terms of an equilibrium mixture of two isomers comprising s-cis and s-trans conformers of the carotenoid. The shorter fluorescence lifetime is associated with an s-cis carotenoid conformer where the close approach between the donor and acceptor moieties provides through-space electronic coupling in addition to the through-bond component. 相似文献
59.
[Structure: see text] A highly enantioselective synthesis of alpha-dehydroaminoacids with a stereogenic center in the gamma position through copper-catalyzed asymmetric conjugate addition of diethylzinc to alpha,beta-unsaturated imines using a TADDOL-derived phosphoramidite complex is reported. 相似文献
60.
In this article we study the inverse problem of thermoacoustic tomography (TAT) on a medium with attenuation represented by a time-convolution (or memory) term, and whose consideration is motivated by the modeling of ultrasound waves in heterogeneous tissue via fractional derivatives with spatially dependent parameters. Under the assumption of being able to measure data on the whole boundary, we prove uniqueness and stability, and propose a convergent reconstruction method for a class of smooth variable sound speeds. By a suitable modification of the time reversal technique, we obtain a Neumann series reconstruction formula. 相似文献