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QSAR models using a large diverse set of estrogens 总被引:12,自引:0,他引:12
Shi LM Fang H Tong W Wu J Perkins R Blair RM Branham WS Dial SL Moland CL Sheehan DM 《Journal of chemical information and computer sciences》2001,41(1):186-195
Endocrine disruptors (EDs) have a variety of adverse effects in humans and animals. About 58,000 chemicals, most having little safety data, must be tested in a group of tiered assays. As assays will take years, it is important to develop rapid methods to help in priority setting. For application to large data sets, we have developed an integrated system that contains sequential four phases to predict the ability of chemicals to bind to the estrogen receptor (ER), a prevalent mechanism for estrogenic EDs. Here we report the results of evaluating two types of QSAR models for inclusion in phase III to quantitatively predict chemical binding to the ER. Our data set for the relative binding affinities (RBAs) to the ER consists of 130 chemicals covering a wide range of structural diversity and a 6 orders of magnitude spread of RBAs. CoMFA and HQSAR models were constructed and compared for performance. The CoMFA model had a r2 = 0.91 and a q2LOO = 0.66. HQSAR showed reduced performance compared to CoMFA with r2 = 0.76 and q2LOO = 0.59. A number of parameters were examined to improve the CoMFA model. Of these, a phenol indicator increased the q2LOO to 0.71. When up to 50% of the chemicals were left out in the leave-N-out cross-validation, the q2 remained significant. Finally, the models were tested by using two test sets; the q2pred for these were 0.71 and 0.62, a significant result which demonstrates the utility of the CoMFA model for predicting the RBAs of chemicals not included in the training set. If used in conjunction with phases I and II, which reduced the size of the data set dramatically by eliminating most inactive chemicals, the current CoMFA model (phase III) can be used to predict the RBA of chemicals with sufficient accuracy and to provide quantitative information for priority setting. 相似文献
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We calculate some size Ramsey numbers involving stars. For example we prove that for t ? k ? 2 and n sufficiently large the size Ramsey number. 相似文献
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The distance function \({\varrho(p, q) ({\rm or} d(p, q))}\) of a distance space (general metric space) is not differentiable in general. We investigate such distance spaces over \({\mathbb{R}^n}\), whose distance functions are differentiable like in case of Finsler spaces. These spaces have several good properties, yet they are not Finsler spaces (which are special distance spaces). They are situated between general metric spaces (distance spaces) and Finsler spaces. We will investigate such curves of differentiable distance spaces, which possess the same properties as geodesics do in Finsler spaces. So these curves can be considered as forerunners of Finsler geodesics. They are in greater plenitude than Finsler geodesics, but they become geodesics in a Finsler space. We show some properties of these curves, as well as some relations between differentiable distance spaces and Finsler spaces. We arrive to these curves and to our results by using distance spheres, and using no variational calculus. We often apply direct geometric considerations. 相似文献
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J. Somlai B. Kanyár R. Bodnár CS. Németh Z. Lendvai 《Journal of Radioanalytical and Nuclear Chemistry》1996,207(2):437-443
A significant dose contribution on the population could be derived from coal slags used as isolation material. Extremely high natural activities are measured in the coal slag, derived from the region of the settlement Ajka, Hungary. In some buildings monitored, the elevated -doses were nearly 5–10 times higher than the world average ones. The annual average indoor radon concentrations from the slag exceeded 400 Bq/m3 and in some cases up to 1200 Bq/m3. Due to the elevated exposure and the radon concentrations in the dwellings the annual dose was estimated to 8–24 mSv/y more than 5–10 times of the world average one. 相似文献
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Yang M Sheehan PE King WP Whitman LJ 《Journal of the American Chemical Society》2006,128(21):6774-6775
Polymer nanostructures composed of poly(3-dodecylthiophene) (PDDT) have been directly written with control of polymer strand alignment and monolayer-by-monolayer thickness down to a single molecular monolayer (2.6 nm). The molecularly ordered nanostructures were written on silicon oxide surfaces using thermal dip-pen nanolithography, where an atomic force microscope cantilever with integrated tip heater was precoated with solid PDDT. The PDDT was precisely deposited onto the surface when the tip temperature was set close to PDDT's melting temperature. 相似文献
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Careful gas chromatographic studies provide thermodynamic data for insights into solution processes in nonvolatile solvents. Using 24 solutes and five stationary phases, several entropy-enthalpy compensation effects in the thermodynamics of solution were identified. Despite solute structure differences, when excess enthalpy and entropy of solutions were examined, entropy-enthalpy compensation effects were found in solvents dominated by single types of interaction: squalane and, to some extent, methoxy poly(ethylene oxide) (PEO). The main reason for the absence of linearity in other solvents is pure solute state interactions in the reference state and the multicharacter nature of solvents. In this study, consideration of solute state interactions was removed through examination of the thermodynamics of transfer between solvent pairs. It was found that solute transfers from squalane to poly[methyl(trifluoropropyl)siloxane] (QF-1) and to poly(methylphenyl) (DC-550) also gave linear relationships. The former system contains a second correlation for ester type solutes. The transfer data for squalane to poly(methylsiloxane) (DC-200) had smaller ranges and were more scattered. The effects of derivatizing groups on the transfer enthalpy and entropy were treated as a summation of hydrocarbon cores with the derivative groups. The group properties of transfer then also show entropy-enthalpy compensation effects. Many solution effects could be explained on the basis of solvent composition and local interactions with solutes. 相似文献
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Rosemary Sheehan 《Supramolecular chemistry》2013,25(5):443-451
Computational protocols capable of modelling supramolecular complexes have been evaluated. The complexation of cations by crown ethers and quaternary ammonium ions by an oxacalix[3]arene are presented as examples. In the latter case reliable qualitative results were obtained using the semi-empirical PM3 method where guest LUMO and electrostatic potential energies have been shown to correlate with experimental binding data. The optimal method for more accurate results combines semi-empirical equilibrium geometry and property calculations with single point energy calculations at the HF/6–31G* or BP/6–31G* quantum mechanical level. 相似文献