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941.
942.
Zhang Y Zhang H Cui W Chen H 《Journal of the American Society for Mass Spectrometry》2011,22(9):1610-1621
Our previous study showed that selenamide reagents such as ebselen and N-(phenylseleno)phthalimide (NPSP) can be used for selective and rapid derivatization of protein/peptide thiols in high conversion
yield. This paper reports the systematic investigation of MS/MS dissociation behaviors of selenamide-derivatized peptide ions
upon collision induced dissociation (CID) and electron transfer dissociation (ETD). In the positive ion mode, derivatized
peptide ions exhibit tag-dependent CID dissociation pathways. For instance, ebselen-derivatized peptide ions preferentially
undergo Se–S bond cleavage upon CID to produce a characteristic fragment ion, the protonated ebselen (m/z 276), which allows selective identification of thiol peptides from protein digest as well as selective detection of thiol
proteins from protein mixture using precursor ion scan (PIS). In contrast, NPSP-derivatized peptide ions retain their phenylselenenyl
tags during CID, which is useful in sequencing peptides and locating cysteine residues. In the negative ion CID mode, both
types of tags are preferentially lost via the Se–S cleavage, analogous to the S–S bond cleavage during CID of disulfide-containing
peptide anions. In consideration of the convenience in preparing selenamide-derivatized peptides and the similarity of Se–S
of the tag to the S–S bond, we also examined ETD of the derivatized peptide ions to probe the mechanism for electron-based
ion dissociation. Interestingly, facile cleavage of Se–S bond occurs to the peptide ions carrying either protons or alkali
metal ions, while backbone cleavage to form c/z ions is severely inhibited. These results are in agreement with the Utah-Washington mechanism proposed for depicting electron-based
ion dissociation processes. 相似文献
943.
Stroke is one of the leading causes of mortality, with a high incidence of severe morbidity in survivors. The treatment to minimize tissue injury after stroke is still unsatisfactory and it is mandatory to develop effective treatment strategies for stroke. The pathophysiology of ischemic stroke is complex and involves many processes including energy failure, loss of ion homeostasis, increased intracellular calcium level, platelet aggregation, production of reactive oxygen species, disruption of blood brain barrier, and inflammation and leukocyte infiltration, etc. Tetrandrine, a bisbenzylisoquinoline alkaloid, has many pharmacologic effects including anti-inflammatory and cytoprotective effects. In addition, tetrandrine has been found to protect the liver, heart, small bowel and brain from ischemia/reperfusion injury. It is a calcium channel blocker, and can inhibit lipid peroxidation, reduce generation of reactive oxygen species, suppress the production of cytokines and inflammatory mediators, inhibit neutrophil recruitment and platelet aggregation, which are all devastating factors during ischemia/reperfusion injury of the brain. Because tetrandrine can counteract these important pathophysiological processes of ischemic stroke, it has the potential to be a protective agent for ischemic stroke. 相似文献
944.
Shen Q Xiong B Zheng M Luo X Luo C Liu X Du Y Li J Zhu W Shen J Jiang H 《Journal of chemical information and modeling》2011,51(2):386-397
Fast and accurate predicting of the binding affinities of large sets of diverse protein?ligand complexes is an important, yet extremely challenging, task in drug discovery. The development of knowledge-based scoring functions exploiting structural information of known protein?ligand complexes represents a valuable contribution to such a computational prediction. In this study, we report a scoring function named IPMF that integrates additional experimental binding affinity information into the extracted potentials, on the assumption that a scoring function with the "enriched" knowledge base may achieve increased accuracy in binding affinity prediction. In our approach, the functions and atom types of PMF04 were inherited to implicitly capture binding effects that are hard to model explicitly, and a novel iteration device was designed to gradually tailor the initial potentials. We evaluated the performance of the resultant IPMF with a diverse set of 219 protein-ligand complexes and compared it with seven scoring functions commonly used in computer-aided drug design, including GLIDE, AutoDock4, VINA, PLP, LUDI, PMF, and PMF04. While the IPMF is only moderately successful in ranking native or near native conformations, it yields the lowest mean error of 1.41 log K(i)/K(d) units from measured inhibition affinities and the highest Pearson's correlation coefficient of R(p)2 0.40 for the test set. These results corroborate our initial supposition about the role of "enriched" knowledge base. With the rapid growing volume of high-quality structural and interaction data in the public domain, this work marks a positive step toward improving the accuracy of knowledge-based scoring functions in binding affinity prediction. 相似文献
945.
946.
We consider a class of unconstrained nonsmooth convex optimization problems, in which the objective function is the sum of
a convex smooth function on an open subset of matrices and a separable convex function on a set of matrices. This problem
includes the covariance selection problem that can be expressed as an ℓ
1-penalized maximum likelihood estimation problem. In this paper, we propose a block coordinate gradient descent method (abbreviated
as BCGD) for solving this class of nonsmooth separable problems with the coordinate block chosen by a Gauss-Seidel rule. The
method is simple, highly parallelizable, and suited for large-scale problems. We establish global convergence and, under a
local Lipschizian error bound assumption, linear rate of convergence for this method. For the covariance selection problem,
the method can terminate in O(n3/e){O(n^3/\epsilon)} iterations with an e{\epsilon}-optimal solution. We compare the performance of the BCGD method with the first-order methods proposed by Lu (SIAM J Optim
19:1807–1827, 2009; SIAM J Matrix Anal Appl 31:2000–2016, 2010) for solving the covariance selection problem on randomly generated instances. Our numerical experience suggests that the
BCGD method can be efficient for large-scale covariance selection problems with constraints. 相似文献
947.
Jae Heon Yun 《Applied mathematics and computation》2011,218(7):3399-3413
In this paper, we first provide comparison results of several types of the preconditioned AOR (PAOR) methods for solving a linear system whose coefficient matrix is an L-matrix satisfying some weaker conditions than those used in the recent literature. Next, we propose an application of PAOR method to a preconditioner of Krylov subspace method. Lastly, numerical results are provided to show that Krylov subspace method with the PAOR preconditioner performs quite well as compared with the ILU (0) preconditioner. 相似文献
948.
Xing Hui GAO Hai Yun ZHOU . College of Mathematics Computer Science Yan’an University Shaanxi P. R. China . Department of Basic Courses Shijiazhuang Mechanical Engineering College Hebei 《数学研究与评论》2011,31(5)
The purpose of this article is to propose a shrinking projection method and prove a strong convergence theorem for a family of quasi-φ-strict asymptotically pseudo-contractions. Its results hold in reflexive, strictly convex, smooth Banach spaces with the property (K). The results of this paper improve and extend the results of Matsushita and Takahashi, Marino and Xu, Zhou and Gao and others. 相似文献
949.
He F Wang W Chen W Xu T Darling SB Strzalka J Liu Y Yu L 《Journal of the American Chemical Society》2011,133(10):3284-3287
A series of semiconducting copolymers (PTAT-x) containing extended π-conjugated tetrathienoanthracene units have been synthesized. It was shown that the extended conjugation system enhanced the π-π stacking in the polymer/PC(61)BM blend films and facilitated the charge transport in heterojunction solar cell devices. After structural fine-tuning, the polymer with bulky 2-butyloctyl side chains (PTAT-3) exhibited a PCE of 5.6% when it was blended with PC(61)BM. 相似文献
950.
Ionic liquid–salt aqueous two-phase flotation (ILATPF) is a novel, green, non-toxic and sensitive samples pretreatment technique. ILATPF coupled with high-performance liquid chromatography (HPLC) was developed for the analysis of chloramphenicol, which combines ionic liquid aqueous two-phase system (ILATPS) based on imidazolium ionic liquid (1-butyl-3-methylimidazolium chloride, [C4mim]Cl) and inorganic salt (K2HPO4) with solvent sublation. In ILATPF systems, phase behaviors of the ILATPF were studied for different types of ionic liquids and salts. The sublation efficiency of chloramphenicol in [C4mim]Cl–K2HPO4 ILATPF was influenced by the types of salts, concentration of K2HPO4 in aqueous solution, solution pH, nitrogen flow rate, sublation time and the amount of [C4mim]Cl. Under the optimum conditions, the average sublation efficiency is up to 98.5%. The mechanism of ILATPF contains two principal processes. One is the mechanism of IL–salt ILATPS formation, the other is solvent sublation. This method was practical when applied to the analysis of chloramphenicol in lake water, feed water, milk, and honey samples with the linear range of 0.5–500 ng mL−1. The method yielded limit of detection (LOD) of 0.1 ng mL−1 and limit of quantification (LOQ) of 0.3 ng mL−1. The recovery of CAP was 97.1–101.9% from aqueous samples of environmental and food samples by the proposed method. Compared with liquid–liquid extraction, solvent sublation and ionic liquid aqueous two-phase extraction, ILATPF can not only separate and concentrate chloramphenicol with high sublation efficiency, but also efficiently reduce the wastage of IL. This novel technique is much simpler and more environmentally friendly and is suggested to have important applications for the concentration and separation of other small biomolecules. 相似文献