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31.
The equation for the first-order energy correction is used inversely to find the perturbation responsible for the energy correction. In the specific application to the calculation of a potential energy curve from the spectroscopic term values, the sought perturbation is a correction to an approximate potential curve. Consequently, an approximate potential curve (e.g. an RKR (Rydberg-Klein-Rees) curve) can be improved until the eigenvalues calculated for this curve agree with the spectroscopic term values within the experimental uncertainty. Results are given for the X2Σ+ state of HgH. 相似文献
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Comparisons are made of predicted excess free enthalpies provided by the parameters available for the ASOG model of Derr and Deal, the UNIFAC model of Fredenslund et al., and the CRG (chemical-reticular group-contribution) method of Neau and Péneloux. These methods are applied to predict vapour-liquid equilibria for alcohol-alkane systems having carbon numbers up to 16. Overall, the accuracy of prediction increases in the order UNIFAC, ASOG, CRG. 相似文献
34.
Rogalski JC Lin MS Sniatynski MJ Taylor RJ Youhnovski N Przybylski M Kast J 《Journal of the American Society for Mass Spectrometry》2005,16(4):505-514
Liquid chromatography-tandem mass spectrometry (LC-MS/MS) has become the method of choice for the analysis of complex peptide mixtures. It combines the separation power of nanoflow LC with highly specific sequence analysis, allowing automated peptide sequencing with high resolution and throughput. For peptide fragmentation, the current experimental setup uses predefined parameters based on the mass-to-charge ratio of the individual precursor. Suitable parameters are typically established by empirical evaluation of fragment spectra of individual peptides used as standards. As a result, nonoptimal fragment spectra are obtained if peptides show fragmentation behavior different from these standards, which often result in the loss of sequence-specific fragment ion information. Here we describe a statistical approach for the systematic evaluation of the quality of individual peptide fragment spectra based on the calculation of their arithmetic mean and standard deviation. The method utilizes the dependence of these parameters on the difference in electric potential across the collision cell to determine the value that results in maximum information content. We show that the method is applicable to fragment spectra generated from a variety of multiply-charged tryptic peptides, over a wide concentration range, and on different types of mass analyzers. We also show how this novel approach can be used to define optimized collision energy settings over a wide mass-to-charge range. 相似文献
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36.
Many previous laboratory investigations of phonation involving physical models, excised larynges, and in vivo canine larynges have failed to fully specify the subglottal system. Many of these same studies have reported a variety of nonlinear phenomena, including bifurcations (e.g., various classes of phonation onset and offset, register changes, frequency jumps), subharmonics, and chaos, and attributed such phenomena to the biomechanical properties of the larynx. However, such nonlinear phenomena may also be indicative of strong coupling between the voice source and the subglottal tract. Consequently, in such studies, it has not been clear whether the underlying mechanisms of such nonlinear phenomena were acoustical, biomechanical, or a coupling of the acoustical and biomechanical systems. Using a physical model of vocal fold vibration, and tracheal tube lengths which have been commonly reported in the literature, it is hypothesized and subsequently shown that such nonlinear phenomena may be replicated solely on the basis of laryngeal interactions with the acoustical resonances of the subglottal system. Recommendations are given for ruling out acoustical resonances as the source of nonlinear phenomena in future laboratory studies of phonation. 相似文献
37.
Biocatalytic deuterium- and hydrogen-transfer using over-expressed ADH-'A': enhanced stereoselectivity and 2H-labeled chiral alcohols 总被引:1,自引:0,他引:1
Edegger K Gruber CC Poessl TM Wallner SR Lavandera I Faber K Niehaus F Eck J Oehrlein R Hafner A Kroutil W 《Chemical communications (Cambridge, England)》2006,(22):2402-2404
Employing the over-expressed highly organic solvent tolerant alcohol dehydrogenase ADH-'A' from Rhodococcus ruber DSM 44541, versatile building blocks, which were not accessible by the wild type catalyst, were obtained in > 99% e.e.; furthermore, employing d8-2-propanol as deuterium source, stereoselective biocatalytic deuterium transfer was made feasible to furnish enantiopure deuterium labeled sec-alcohols on a preparative scale employing a single enzyme. 相似文献
38.
I. Schmelzer 《Foundations of Physics》2010,40(3):289-300
Recently doubts have been raised about the ability of pilot wave theories with field ontology to recover the predictions of
quantum field theory. In particular, Struyve has questioned that the overlap between wave functionals of macroscopically different
states with fixed particle number is really non-significant. 相似文献
39.
The treatment of bone and cartilage defects with bioengineered constructs of artificial scaffolds and autogenous cells became the main challenge of contemporary regenerative medicine. Early defect repair may prevent secondary injury. Recent studies could prove that bone and cartilage cells are sensitive to microscale and nanoscale patterns of surface topography and chemical structure. Nanostructured materials provide an environment for tissue regeneration mimicking the physiological range of extracellular matrix. The article reviews several studies substantiating the superiority of nanostructured materials for bone and cartilage repair along with own results on cell attachment. 相似文献
40.
Bernhard Schmelzer 《International Journal of Approximate Reasoning》2010,51(9):1159-1171
We consider ordinary stochastic differential equations whose coefficients depend on parameters. After giving conditions under which the solution processes continuously depend on the parameters random compact sets are used to model the parameter uncertainty. This leads to continuous set-valued stochastic processes whose properties are investigated. Furthermore, we define analogues of first entrance times for set-valued processes called first entrance and inclusion times. The theoretical concept is applied to a simple example from mechanics. 相似文献