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1.
Counterpoise corrected ab initio calculations are reported for (H2O)2 and H2O-H2CO. Geometry searches were done in the moment-optimized basis DZP' at the SCF, MP2, and CEPA-1 levels of theory, followed by more accurate single-point calculations in basis ESPB, which includes bondfunctions to saturate the dispersion energy. The final equilibrium binding energies obtained are ?4.7 ±0.3 kcal/mol for a near-linear (H2O)2 structure and ?4.6 ±0.3 kcal/mol for a strongly bent HOH ‥ OCH2 structure. The energy difference between these systems is much smaller than in all previous ab initio work. Cyclic (C2h) and bifurcated (C2v) transition structures for (H2O)2 are located at 1.0 ±0.1 kcal/mol and 1.9 ±0.3 kcal/mol above the global minimum, respectively. A new partitioning scheme is presented that rigorously partitions the MP2 correlation interaction energy in intra and intermolecular (dispersion) contributions. These terms are large (up to 2 kcal/mol) but of opposite sign for most geometries studied and hence their overall effect upon the final structures is relatively small. The relative merits of the MP2 and CEPA-1 approaches are discussed are discussed and it is concluded that for economical reasons MP2 is to be preferred, especially for larger systems. 相似文献
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6A-Amino-6A-deoxy-beta-cyclodextrin enhances the rate of the deprotonation of 4-tert-butyl-alpha-nitrotoluene. The rate constants for reaction of the cyclodextrin-bound species, kinc = 4 x 10(-3), 9 x 10(-3) and 19 x 10(-3) s(-1), at pH 6.0, 6.5 and 7.0, respectively, in 0.1 mol dm(-3) aqueous phosphate buffer containing 1% methanol at 298 K. These rate constants correspond to a rate acceleration (kinc/kun) of ca. 10 times at each pH. Under the same conditions, 6A-dimethylamino-6A-deoxy-beta-cyclodextrin and 6A-(2-aminoethylamino)-6A-deoxy-beta-cyclodextrin are more effective; at pH 6.0, 6.5 and 7.0, for the former, kinc = 3 x 10(-2), 7 x 10(-2) and 12 x 10(-2) s(-1), whilst for the latter, kinc = 4 x 10(-2), 5 x 10(-2) and 9 x 10(-2) s(-1), respectively. Each cyclodextrin also decreases the pKa of the nitrotoluene, from 6.8 in free solution, to 6.2 when bound. The accelerated deprotonation by 6A-amino-6A-deoxy-beta-cyclodextrin is reflected in the enhanced rates of hydrogen-deuterium exchange of the nitrotoluene in deuterium oxide, and in the conjugate addition of the nitrotoluene to methyl vinyl ketone in aqueous solution. 相似文献
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Frans M. van der Kloet Margriet Hendriks Thomas Hankemeier Theo Reijmers 《Analytica chimica acta》2013
Because of its high sensitivity and specificity, hyphenated mass spectrometry has become the predominant method to detect and quantify metabolites present in bio-samples relevant for all sorts of life science studies being executed. In contrast to targeted methods that are dedicated to specific features, global profiling acquisition methods allow new unspecific metabolites to be analyzed. The challenge with these so-called untargeted methods is the proper and automated extraction and integration of features that could be of relevance. We propose a new algorithm that enables untargeted integration of samples that are measured with high resolution liquid chromatography–mass spectrometry (LC–MS). In contrast to other approaches limited user interaction is needed allowing also less experienced users to integrate their data. The large amount of single features that are found within a sample is combined to a smaller list of, compound-related, grouped feature-sets representative for that sample. These feature-sets allow for easier interpretation and identification and as important, easier matching over samples. We show that the automatic obtained integration results for a set of known target metabolites match those generated with vendor software but that at least 10 times more feature-sets are extracted as well. We demonstrate our approach using high resolution LC–MS data acquired for 128 samples on a lipidomics platform. The data was also processed in a targeted manner (with a combination of automatic and manual integration) using vendor software for a set of 174 targets. As our untargeted extraction procedure is run per sample and per mass trace the implementation of it is scalable. Because of the generic approach, we envision that this data extraction lipids method will be used in a targeted as well as untargeted analysis of many different kinds of TOF-MS data, even CE- and GC–MS data or MRM. The Matlab package is available for download on request and efforts are directed toward a user-friendly Windows executable. 相似文献
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The initial value problem for a model Boltzmann equation of a two dimensional gas with a continuous or discrete energy distribution function and a transition probability δ(? - ?') is solved exactly; ? and ?' are the total energies before and after collision. 相似文献
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The sublattice magnetization of the quadratic-layer basal-plane antiferromagnet K2FeF4 has been studied by use of Mössbauer spectroscopy. A distribution of Néel temperatures with a width ~3 K is found at a mean TN = 67.2±0.3 K. For 0.3 < T/TN < 0.99 the sublattice magnetization is described by a power law with critical exponent β = 0.17±0.01. 相似文献
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We present an OR-based approach to support a milk collection problem in a special branch of dairy industry. The annual growth of the sector and the continuous imbalance between milk supply and demand, has urged the sector to look for a different approach to their daily milk collection problem. Specific details of the problem environment (i.e., the continuous production on supply level and the delivery conditions on demand level) gave rise to choose for a short- to medium-term planning approach. The proposed decision support system has to be considered as an efficient tool for generating stable milk collection plans which in turn also serves as an effective starting point for the vehicle routing problem. From a computational point of view it turned out that the application of Special Ordered Sets type 1 (SOS1) was very useful. Although it appears from literature that the computational advantage of SOS1 is restricted to supplementary model conditions, this study shows that these conditions are not necessarily needed. 相似文献
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Electrowetting-Based Variable-Focus Lens for Miniature Systems 总被引:1,自引:0,他引:1
B. H. W. Hendriks S. Kuiper M. A. J. VAN As C. A. Renders T. W. Tukker 《Optical Review》2005,12(3):255-259
The meniscus between two immiscible liquids of different refractive indices can be used as a lens. A change in curvature of this meniscus by electrostatic control of the solid/liquid interfacial tension leads to a change in focal distance. It is demonstrated that two liquids in a tube form a self-centred variable-focus lens. The optical properties of this lens were investigated experimentally. We designed and constructed a miniature camera module based on this variable lens suitable for mobile applications. Furthermore, the liquid lens was applied in a Blu-ray Disc optical recording system to enable dual layer disc reading/writing. 相似文献