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31.
《Journal of separation science》2017,40(23):4511-4520
A novel averagely linear‐quantified fingerprint method was proposed and successfully applied to monitor the quality consistency of alkaloids in powdered poppy capsule extractive. Averagely linear‐quantified fingerprint method provided accurate qualitative and quantitative similarities for chromatographic fingerprints of Chinese herbal medicines. The stability and operability of the averagely linear‐quantified fingerprint method were verified by the parameter r . The average linear qualitative similarity (improved based on conventional qualitative “Similarity”) was used as a qualitative criterion in the averagely linear‐quantified fingerprint method, and the average linear quantitative similarity was introduced as a quantitative one. was able to identify the difference in the content of all the chemical components. In addition, was found to be highly correlated to the contents of two alkaloid compounds (morphine and codeine). A simple flow injection analysis was developed for the determination of antioxidant capacity in Chinese Herbal Medicines, which was based on the scavenging of 2,2‐diphenyl‐1‐picrylhydrazyl radical by antioxidants. The fingerprint–efficacy relationship linking chromatographic fingerprints and antioxidant activities was investigated utilizing orthogonal projection to latent structures method, which provided important pharmacodynamic information for Chinese herbal medicines quality control. In summary, quantitative fingerprinting based on averagely linear‐quantified fingerprint method can be applied for monitoring the quality consistency of Chinese herbal medicines, and the constructed orthogonal projection to latent structures model is particularly suitable for investigating the fingerprint–efficacy relationship. 相似文献
32.
Marius Măntoiu 《偏微分方程通讯》2017,42(11):1659-1681
By using commutator methods, we show uniform resolvent estimates and obtain globally smooth operators for self-adjoint injective homogeneous operators H on graded groups, including Rockland operators, sublaplacians, and many others. Left or right invariance is not required. Typically the globally smooth operator has the form T = V|H|1∕2, where V only depends on the homogeneous structure of the group through Sobolev spaces, the homogeneous dimension and the minimal and maximal dilation weights. For stratified groups improvements are obtained, by using a Hardy-type inequality. Some of the results involve refined estimates in terms of real interpolation spaces and are valid in an abstract setting. Even for the commutative group ?N some new classes of partial differential operators are treated. 相似文献
33.
M. V. Dolgopolik 《Optimization》2017,66(10):1577-1622
In this article, we develop a general theory of exact parametric penalty functions for constrained optimization problems. The main advantage of the method of parametric penalty functions is the fact that a parametric penalty function can be both smooth and exact unlike the standard (i.e. non-parametric) exact penalty functions that are always nonsmooth. We obtain several necessary and/or sufficient conditions for the exactness of parametric penalty functions, and for the zero duality gap property to hold true for these functions. We also prove some convergence results for the method of parametric penalty functions, and derive necessary and sufficient conditions for a parametric penalty function to not have any stationary points outside the set of feasible points of the constrained optimization problem under consideration. In the second part of the paper, we apply the general theory of exact parametric penalty functions to a class of parametric penalty functions introduced by Huyer and Neumaier, and to smoothing approximations of nonsmooth exact penalty functions. The general approach adopted in this article allowed us to unify and significantly sharpen many existing results on parametric penalty functions. 相似文献
34.
35.
The determination of methylmercury (MeHg) in sediment samples is a difficult task due to the extremely low MeHg/THg (total mercury) ratio and species interconversion. Here, we present the method validation of a cost-effective fit-for-purpose analytical procedure for the measurement of MeHg in sediments, which is based on aqueous phase ethylation, followed by purge and trap and hyphenated gas chromatography–pyrolysis–atomic fluorescence spectrometry (GC–Py–AFS) separation and detection. Four different extraction techniques, namely acid and alkaline leaching followed by solvent extraction and evaporation, microwave-assisted extraction with 2-mercaptoethanol, and acid leaching, solvent extraction and back extraction into sodium thiosulfate, were examined regarding their potential to selectively extract MeHg from estuarine sediment IAEA-405 certified reference material (CRM). The procedure based on acid leaching with HNO3/CuSO4, solvent extraction and back extraction into Na2S2O3 yielded the highest extraction recovery, i.e., 94 ± 3% and offered the possibility to perform the extraction of a large number of samples in a short time, by eliminating the evaporation step. The artifact formation of MeHg was evaluated by high performance liquid chromatography coupled to inductively coupled plasma mass spectrometry (HPLC–ICP–MS), using isotopically enriched Me201Hg and 202Hg and it was found to be nonexistent. A full validation approach in line with ISO 17025 and Eurachem guidelines was followed. With this in mind, blanks, selectivity, working range (1–800 pg), linearity (0.9995), recovery (94–96%), repeatability (3%), intermediate precision (4%), limit of detection (0.45 pg) and limit of quantification (0.85 pg) were systematically assessed with CRM IAEA-405. The uncertainty budget was calculated and the major contribution to the combined uncertainty (16.24%, k = 2) was found to arise from the uncertainty associated with recovery (74.1%). Demonstration of traceability of measurement results is also presented. The validated measurement procedure was applied to the determination of MeHg incurred in sediments from a highly polluted and scarcely studied area in the Caribbean region. 相似文献
36.
Mind the correct basis set: A case study for predicting gas phase acidities of small compounds using calculations from first principles 下载免费PDF全文
Nina Tymińska Marta Włoch A. Timothy Royappa 《International journal of quantum chemistry》2015,115(1):42-49
Some of the most popular computational methods have been utilized to determine a dependency of the acidity trend of the first‐row hydrides on a choice of basis set. For about three decades, methyl anion ( ) was known as the strongest base but after Tian et al. were able to produce the gas phase lithium monoxide anion (LiO–) they discovered it was a stronger base than (Tian et al., Proc Natl Acad Soc USA 2008, 105, 7647). Furthermore, the authors confirmed their experimental results using high‐level ab initio methods, namely W1 and W2C composite methods, as well as complete active space‐averaged quadratic coupled cluster and Brueckner Doubles with triple excitation contribution (BD(T)) within the aug‐cc‐pVQZ basis set. These methods are highly demanding in terms of the computational effort as well as a level of expertise needed from the user to correctly conduct such calculations. We have shown that the proper acidity trend, that is, , can be obtained with less expensive, ”black‐box” type methods if only the basis set is properly chosen. Our results prove that the diffuse augmented basis sets are absolutely necessary for appropriate predictions of acidities. Our calculations show that the correct order of is achieved by augmenting relatively small cc‐pVXZ (X = D,T) basis sets. A similar effect is observed for the family of Pople's basis sets. Our estimate for with CCSD(T)/aug‐cc‐pVTZ was 423.8 kcal/mol, which agrees very well with the experimental value 425.7 ± 6.1 kcal/mol. An important finding is that the proper acidity trend may be reversed if the basis sets are not correctly selected. © 2014 Wiley Periodicals, Inc. 相似文献
37.
弹性力学混合状态方程的小波解法 总被引:1,自引:0,他引:1
应用小波理论求解弹性力学混合状态方程,讨论了解的收敛性。从文中的数值算例不难看出,该方法不失为混合状态方程一种新的求解途径。 相似文献
38.
为使弹性摩擦问题的线性互补法得到收敛性保证,提出一个摄动原理,证明了通过“摆脱摄动误差”可得到原离散模型的精确解。 相似文献
39.
The sloshing problem is considered in a half-space covered by a rigid dock with apertures. The dependence of the fundamental sloshing frequency on the shape of the free surface region is studied. It is proved that the inequality holds between the fundamental eigenvalues corresponding to two different regions if some conditions are fulfilled. These conditions are verified for particular classes of regions of a fixed area in order to demonstrate that the disk yields the maximum of the fundamental eigenvalue for each of these classes. On the other hand, examples of regions are constructed for which the fundamental eigenfrequency is larger than that for the circular aperture of the same area and even as large as one wishes. To cite this article: V. Kozlov, N. Kuznetsov, C. R. Mecanique 330 (2002) 723–728. 相似文献
40.
非线性粘弹性拟静态问题与非线性弹性静力问题对应原理 总被引:7,自引:0,他引:7
本文应用多重单边拉氏变换导出了非线性粘弹性拟静态问题与非线性弹性静力问题的对应关系,从而把过去认为只有线性条件下存在的粘弹性——弹性对应原理拓展到了非线性范畴 相似文献