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71.
Suter H.U. Hüsser P. Stoll E.P. Schafroth S. Meier P.F. 《Hyperfine Interactions》1999,120(1-8):137-140
Spin-polarized ab-initio cluster procedures are used to investigate the electronic structure of CuO2-planes in the La2CuO4 and YBa2Cu3O7 compounds. In particular, electric field gradients (EFGs) and magnetic hyperfine interaction parameters for the Cu sites
were calculated with various theoretical methods. Calculations with density functional theory reproduce the experimentally
determined EFGs fairly well while those at the Hartree-Fock level generally yield values which are too large by about 40%.
The anisotropic magnetic hyperfine coupling can also be calculated with reasonable accuracy.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
72.
The discovery of neutron rich isotopes of the lightest elements on the neutron drip line exhibiting a halo structure has opened
up new vistas in research activities. The novel structural features associated with the halo phenomena have been the subject
for extensive theoretical and experimental investigations in recent times. In this talk, I propose to present a broad overview
of the recent developments in this field, bringing out the striking features which show that a large number oflight nuclei
near the neutron drip line are characterized by a clear separation between a ‘normal’ core nucleus and a loosely bound low
density veil of neutrons. Specifically, the two neutron halos offer a natural premises, from a theoretical standpoint, to
employ three body techniques for studying their detailed structural properties. A considerable part of the talk will be devoted
to report and highlight the results on a number of light halo nuclei such as 11Li, 11Be, 19B and 22C on which we have been carrying out investigations employing a simple but realistic three body model. These three body systems
which have been termed as ‘Borromean’ (i.e while three body systems are bound, the corresponding binary subsystems on the
other hand are unbound) are characterized by large spacial extension and very low separation energy of the neutron. They are,
therefore, ideally suited for exploring the possibility of the existence of Efimov states in two neutron halo nuclei. We have
recently carried out the three body analyses to predict the possibility of the occurrence of such states on which experimental
work at various laboratories is underway. 相似文献
73.
74.
Heinz Fretz Katharina Ucci‐Stoll Paul Hug Joseph Schoepfer Marc Lang 《Helvetica chimica acta》2000,83(11):3064-3068
Electrophilic aromatic substitutions, such as halogenation and sulfonation, occur primarily para to the indole N‐atom at C(9) of the unique 12H‐pyrido[1,2‐a:3,4‐b′]diindole ring system of fascaplysin. 相似文献
75.
The reaction of K2S5, Cu, Gd, and S in a 2 : 1 : 2 : 4 molar ratio at 450 °C yields yellow-orange needle-like cuboids of the new quaternary compound KCuGd2S4. The crystal structure represents a novel three-dimensional structure type of quaternary rare earth chalcogenides with alkali metal. The compound crystallizes in the orthorhombic space group Cmcm (No. 63) with a = 3.9921(1) Å, b = 13.523(3) Å, c = 13.802(3) Å, V = 745.1(3) Å3, Z = 4. In the structure GdS6 octahedra and CuS4 tetrahedra are joined by common edges and corners forming corrugated layers parallel to (010). The GdS6 octahedra are connected via common edges in the third dimension thus leading to the formation of a three-dimensional tunnel structure. The potassium cations are confined within the pentagonal shaped channels and are surrounded by eight sulfide anions each. 相似文献
76.
Smart templates for peak pattern matching with comprehensive two-dimensional liquid chromatography 总被引:1,自引:0,他引:1
Comprehensive two-dimensional liquid chromatography (LCxLC) generates information-rich but complex peak patterns that require automated processing for rapid chemical identification and classification. This paper describes a powerful approach and specific methods for peak pattern matching to identify and classify constituent peaks in data from LCxLC and other multidimensional chemical separations. The approach records a prototypical pattern of peaks with retention times and associated metadata, such as chemical identities and classes, in a template. Then, the template pattern is matched to the detected peaks in subsequent data and the metadata are copied from the template to identify and classify the matched peaks. Smart Templates employ rule-based constraints (e.g., multispectral matching) to increase matching accuracy. Experimental results demonstrate Smart Templates, with the combination of retention-time pattern matching and multispectral constraints, are accurate and robust with respect to changes in peak patterns associated with variable chromatographic conditions. 相似文献
77.
In Part I of this work, we developed a method for the detection of drugs of abuse in biological samples based on fast gradient elution liquid-chromatography coupled with diode array spectroscopic detection (LC-DAD). In this part of the work, we apply the chemometric method of target factor analysis (TFA) to the chromatograms. This algorithm identifies the target compounds present in chromatograms based on a spectral library, resolves nearly co-eluting components, and differentiates between drugs with similar spectra. The ability to resolve highly overlapped peaks using the spectral data afforded by the DAD is what distinguishes the present method from conventional library searching methods. Our library has a mean list length (MLL) of 1.255 and a discriminating power of 0.997 when both retention index and spectral factors are considered. The algorithm compares a library of 47 different compounds of toxicological relevance to unknown samples and identifies which compounds are present based on spectral and retention index matching. The application of a corrected retention index for identification rather than raw retention times compensates for long-term and column-to-column retention time shifts and allows for the use of a single library of spectral and retention data. Training data sets were used to establish the search and identification parameters of the method. A validation data set of 70 chromatograms was used to calculate the sensitivity (correct identification of positives) and specificity (correct identification of negatives) of the method, which were found to be 92% and 94%, respectively. 相似文献
78.
The aggregation of polymers is important in the formation of marine aggregates and the vertical transport of material in the ocean. A polymer may be inhomogeneous along its length, with associating groups at some points along its length where bonds are more likely to form. In this paper we investigate the effects of inhomogeneous 'stickiness' along the polymer length. We describe the results of three-dimensional off-lattice simulations of polymer-polymer aggregation for four different types of polymer: polymers which are sticky along their entire length, polymers which are sticky at the ends only and two types of polymer which are slightly sticky along their entire length. We examine the mean radius of gyration and the fractal dimension of the resulting aggregates and the dynamics of aggregation. The slightly sticky polymers and the polymers which are sticky only at the ends form aggregates with a higher fractal dimension than the polymers which are sticky along their entire length. However, the mean radius of gyration of the aggregates formed by polymers which are sticky only at the ends is significantly larger than that of the aggregates formed from slightly sticky polymers. The aggregation dynamics are also different for the polymers which are sticky only at the ends compared to the slightly sticky polymers. A single 'stickiness value' is therefore likely to be inadequate to describe a polymer. We also examine the effect of polymer rigidity; it seems that the effect of inhomogeneous stickiness is greater for almost-straight polymers than for coiled chains. 相似文献
79.
Facile rearrangement of azobenzenes is shown to occur in cases where the azo group is placed in the ortho position to carbonyl electrophiles to furnish the indazole skeleton. While this study demonstrates the illusive nature of o-formylazobenzenes, it offers potential for the synthesis of indazoles and related heterocycles. 相似文献
80.
Tatjana Stoll Paolo Maioli Aurélien Crut Natalia Del Fatti Fabrice Vallée 《The European Physical Journal B - Condensed Matter and Complex Systems》2014,87(11):1-19
With the recent advances of experimental techniques, the nonlinear ultrafast optical response of metal nano-objects can now be investigated both on ensembles and on single nanoparticles. Its connection with the metal electronic and lattice kinetics is studied on the basis of a model describing the wavelength and time-dependent modifications of the object material dielectric function. Its application is illustrated in the case of single silver nanospheres and gold nanorods, as well as on ensembles of noble metal nanoparticles and metal-semiconductor nano-hybrids. This quantitative analysis also permits to elucidate the physical mechanisms at the origin of ultrafast nonlinearities in confined metals at different timescales. 相似文献