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61.
The structure and dynamics of the adsorbate CO(2)/KCl(100) from a diluted phase to a saturated monolayer have been investigated with He atom scattering (HAS), low-energy electron diffraction (LEED), and polarization dependent infrared spectroscopy (PIRS). Two adsorbate phases with different CO(2) coverage have been found. The low-coverage phase is disordered at temperatures near 80 K and becomes at least partially ordered at lower temperatures, characterized by a (2√2×√2)R45° diffraction pattern. The saturated 2D phase has a high long-range order and exhibits (6√2×√2)R45° symmetry. Its isosteric heat of adsorption is 26 ± 4 kJ mol(-1). According to PIRS, the molecules are oriented nearly parallel to the surface, the average tilt angle in the saturated monolayer phase is 10° with respect to the surface plane. For both phases, structure models are proposed by means of potential calculations. For the saturated monolayer phase, a striped herringbone structure with 12 inequivalent molecules is deduced. The simulation of infrared spectra based on the proposed structures and the vibrational exciton approach gives reasonable agreement between experimental and simulated infrared spectra. 相似文献
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Gao YK Traeger F Kotsis K Staemmler V 《Physical chemistry chemical physics : PCCP》2011,13(22):10709-10718
The adsorption of alanine on the mixed-terminated ZnO(10 ?10) surface is studied by means of quantum-chemical ab initio calculations. Using a finite cluster model and the adsorption geometry as obtained both by periodic CPMD and embedded cluster calculations, the C1s, N1s and O1s X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra are calculated for single alanine molecules on ZnO(10 ?10). These spectra are compared with the spectra calculated for alanine in the gas phase and in its crystalline form and with experimental XPS and NEXAFS data for the isolated alanine molecule and for alanine adsorbed on ZnO(10 ?10) at multilayer and monolayer coverage. The excellent agreement between the experimental and calculated XP and NEXAFS spectra confirms the calculated adsorption geometry: A single alanine molecule is bound to ZnO(10 ?10) in a dissociated bidentate form with the two O atoms of the acid group bound to two Zn atoms of the surface and the proton transferred to one O atom of the surface. Other possible structures, such as adsorption of alanine in one of its neutral or zwitterionic forms in which the proton of the -COOH group remains at this group or is transferred to the amino group, can be excluded since they would give rise to quite different XP spectra. In the multilayer coverage regime, on the other hand, alanine is in its crystalline form as is also shown by the analysis of the XP spectra. 相似文献
65.
Niederdraenk F Seufert K Stahl A Bhalerao-Panajkar RS Marathe S Kulkarni SK Neder RB Kumpf C 《Physical chemistry chemical physics : PCCP》2011,13(2):498-505
The detailed structural characterization of nanoparticles is a very important issue since it enables a precise understanding of their electronic, optical and magnetic properties. Here we introduce a new method for modeling the structure of very small particles by means of powder X-ray diffraction. Using thioglycerol-capped ZnO nanoparticles with a diameter of less than 3 nm as an example we demonstrate that our ensemble modeling method is superior to standard XRD methods like, e.g., Rietveld refinement. Besides fundamental properties (size, anisotropic shape and atomic structure) more sophisticated properties like imperfections in the lattice, a size distribution as well as strain and relaxation effects in the particles and-in particular-at their surface (surface relaxation effects) can be obtained. Ensemble properties, i.e., distributions of the particle size and other properties, can also be investigated which makes this method superior to imaging techniques like (high resolution) transmission electron microscopy or atomic force microscopy, in particular for very small nanoparticles. For the particles under study an excellent agreement of calculated and experimental X-ray diffraction patterns could be obtained with an ensemble of anisotropic polyhedral particles of three dominant sizes, wurtzite structure and a significant relaxation of Zn atoms close to the surface. 相似文献
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A regioselective synthesis of 2,4,6-trisubstituted pyridine is described starting from 2,6-dibromo-4-nitropyridine. All three different regioisomers of the 2,4,6-triamino substituted pyridine have been synthesized in four to five steps. The method described is a general route to unsymmetrical 2,4,6-trisubstituted amino pyridines. 相似文献
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Dennis J. Reeder Margaret C. Kline Kristy L. Richie 《Fresenius' Journal of Analytical Chemistry》1995,352(1-2):246-249
Although DNA typing is an accurate, precise, and robust procedure, quality assurance is enhanced by availability of a suitable reference material. The National Institute of Standards and Technology (NIST) recently released a Standard Reference Material (SRM) that meets the calibration and quality assurance needs of laboratories that perform DNA typing. Each step of the analytical process of DNA typing may be verified by one or more of twenty different components of the SRM. As newer, more sensitive methods for DNA typing have been introduced into the human identification laboratory repertoire, new SRMs will be required for quality assurance. A second SRM for PCR-based tests is under development and soon to be available, is also described. 相似文献
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We suggest a new refined (i.e., depending on a parameter) tropical enumerative invariant of toric surfaces. This is the first known enumerative invariant that counts tropical curves of positive genus with marked vertices. Our invariant extends the refined rational broccoli invariant invented by L. Göttsche and the first author, though there is a serious difference between the invariants: our elliptic invariant counts weights assigned partly to individual tropical curves and partly to collections of tropical curves, and our invariant is not always multiplicative over the vertices of the counted tropical curves as was the case for other known tropical enumerative invariants of toric surfaces. As a consequence we define elliptic broccoli curves and elliptic broccoli invariants as well as elliptic tropical descendant invariants for any toric surface. 相似文献