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201.
Nicewonger R Fowke A Nguyen K Ditto L Caserta J Harris M Baldino CM 《Molecular diversity》2003,7(2-4):247-252
A microwave-assisted method is described for monoacylating 7-amino-5-aryl-6-cyanopyrido[2,3-d]pyrimidines using excess acid chlorides in pyridine. A diacylated intermediate is effectively deacylated to the product amide by a macroporous-Tris resin. A small library of 17 amides was prepared to validate the method. The integration of commercial microwave technology into the ArQule chemistry platform is also discussed. 相似文献
202.
José L. Domínguez M. Carmen Villaverde Fredy Sussman 《Journal of computer-aided molecular design》2013,27(5):403-417
In this work we propose a protocol for estimating the effect of pH on the docking performance to BACE-1, which affords the charge state of the inhibitor as well as the protonation state of all ionisable residues in the protein at a given pH value. To the best of our knowledge, this is the first report of a protocol predicting the BACE-1 ligand docking poses not only at the neutral pH at which most crystallographic structures were obtained, but also at the optimal pH of the enzyme (in the acidic range), at which most of the BACE-1 binding affinity assays are performed. We have applied this protocol to a set of 23 fragment-like BACE-1 ligands that span four orders of magnitude in their binding affinities. The pK a values of the BACE-1 acidic residues deviate substantially from the estimates for model compounds in solution and display a ligand dependent variability, especially in the case of the catalytic Asp dyad residues. This outcome should have a strong bearing on the design of protocols for docking based BACE-1 screening campaigns. Finally, we were able to find an explanation for the poor docking success rate of some fragments based on the availability of anchoring points, a rationale that could help to improve hit rates in BACE-1 screening campaigns. 相似文献
203.
Carmen Bocchino Mariagrazia Napoli Chiara Costabile Pasquale Longo 《Journal of polymer science. Part A, Polymer chemistry》2011,49(4):862-870
The synthesis and characterization of a zirconium complex, having two alkoxide functionalized N‐heterocyclic carbene ligands, and its behavior as catalyst in the polymerization of ethylene and propylene, have been reported. NMR analysis showed that more than one species was obtained during synthesis. These data were confirmed by ethylene polymerization that gave rise to a linear polyethylene having a high Molecular weight and a polydispersity index (MDI) > 2 and often bimodal. The same catalytic system was able to produce highly isotactic polypropylene together with an atactic fraction. DFT studies on the complex stereoisomer stability gave indications on the species possibly involved in the polymerizations. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011 相似文献
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205.
Karla Calfumán María Jesus Aguirre Diego Villagra Claudia Yañez Carmen Arévalo Betty Matsuhiro Leonora Mendoza Mauricio Isaacs 《Journal of Solid State Electrochemistry》2010,14(6):1065-1072
In this work, the modification of a glassy carbon electrode with tetraruthenated porphyrins electrostatically assembled onto
a Nafion film, previously adsorbed on the electrode surface, is reported. This modified electrode was characterized by scanning
electron microscopy–energy-dispersive X-ray, Raman spectroscopy, UV-Vis spectroelectrochemistry, and cyclic voltammetry. The
Nafion film onto the glassy carbon electrode shows a smooth disposition; when the tetraruthenated porphyrin is incorporated
on the Nafion film, the complex is adsorbed in a homogeneous way. The modified electrode catalyzes HSO3− oxidation in water–ethanol solutions and shows an enhanced stability compared with the electrode modified with the dip coating
method. Rotating disk electrode experiments showed a kinetic limitation to the electron transfer controlled by charge propagation
in the film. I/E curves show a Tafel slope of 120 mV/decade corresponding to a first electron-transfer reaction, depending on the potential,
as the determining step. Spectroelectrochemical experiments demonstrated that Ru(II) is the active site for the electrocatalysis. 相似文献
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208.
Mónica Schwarz M. Carmen Rodríguez Dominico A. Guillén Carmelo G. Barroso 《Journal of separation science》2009,32(11):1782-1790
Brandy and other aged distillates are a rich source of polyphenols. For brandies, contact with wood during ageing makes an important contribution to their polyphenols content. This paper describes the use of a previously devised ultra performance LC (UPLC) method to study the polyphenols content of Brandy de Jerez. UPLC is a new technique in LC offering several potential advantages, especially the reduction of time. Analyses of brandy performed by HPLC were repeated by UPLC. A special UPLC analytical column (Acquity UPLC BEH C18 column, 100×2.1 mm), with a particle size of 1.7 μm, forms part of this system. Using the UPLC system enabled the time needed for analysis to be reduced to one tenth of the time needed in the conventional HPLC system. In conclusion, the separation factor results of the UPLC were compared to those obtained using HPLC methods; this demonstrated that simple, high efficiency UPLC gradients are viable and advantageous substitutes for traditional analysis of polyphenols in brandy by HPLC. The method enabled 14 phenolic compounds to be identified and determined in 33 different commercial brandies, and this allowed them to be differentiated in function of quality. 相似文献
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210.
M. Carmen Gómez-Collado Enrique Jordá 《Journal of Mathematical Analysis and Applications》2008,338(2):873-884
This paper investigates the regularity of solutions of convolution equations in the frame of classes of ultradifferentiable functions and ultradistributions. We improve previous work by Bonet, Chou, Fernández, Galbis, Meise and others. 相似文献