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991.
Peshkov VA Pereshivko OP Sharma S Meganathan T Parmar VS Ermolat'ev DS Van der Eycken EV 《The Journal of organic chemistry》2011,76(14):5867-5872
A one-pot protocol based on a Ag(I)-catalyzed cycloisomerization of propargylic ureas, derived from secondary propargylamines and isocyanates, was developed for the generation of the 2-imidazolone core. 相似文献
992.
Nasr G Guerlin A Dumur F Beouch L Dumas E Clavier G Miomandre F Goubard F Gigmes D Bertin D Wantz G Mayer CR 《Chemical communications (Cambridge, England)》2011,47(38):10698-10700
Two iridium(III) soft salts based on ion-paired dinuclear cationic and mononuclear anionic complexes were designed and investigated as phosphorescent emitters for solution processed OLEDs. New dinuclear cationic complexes were prepared with two different bridging ligands, a carbazole and a phenylene spacer. Best devices were designed with the soft salt bearing a carbazole moiety. 相似文献
993.
Feng H Ermolat'ev DS Song G Van der Eycken EV 《The Journal of organic chemistry》2011,76(18):7608-7613
A novel and efficient microwave-assisted decarboxylative three-component coupling of a 2-oxoacetic acid, an amine, and an alkyne (OA(2)-coulpling) has been developed. This new multicomponent coupling constitutes an efficient approach for the synthesis of polysubstituted propargylamines in the presence of a catalytic amount of copper(I) catalyst. 相似文献
994.
Modha SG Trivedi JC Mehta VP Ermolat'ev DS Van der Eycken EV 《The Journal of organic chemistry》2011,76(3):846-856
An improved and convenient methodology for the synthesis of asymmetrically substituted pyrazines starting from 3,5-dichloropyrazin-2(1H)-ones has been elaborated. Several nucleoside analogues have been synthesized containing the pyrazine core as the organic base coupled with the sugar via a triazole linkage. The beneficial effect of microwave irradiation throughout the sequence has been demonstrated. 相似文献
995.
Krishnakumar KS Goudedranche S Bouchu D Strazewski P 《The Journal of organic chemistry》2011,76(7):2253-2256
We are reporting on the utility of commercial vinyl isocyanate for a practical synthetic route from adenosine to N(6)-bis-demethylpuromycin in seven steps and 65% overall yield. A clean one-pot conversion of 3'-bromo-2'-carbamoyl derivative 8 to 3'-amino-3'-deoxyadenosine derivative 10 is the main feature of this synthetic pathway. This synthesis is the shortest synthetic route toward 3'-(aminoacylamido)deoxyadenosines to date. 相似文献
996.
Cerón-Carrasco JP Zúñiga J Requena A Perpète EA Michaux C Jacquemin D 《Physical chemistry chemical physics : PCCP》2011,13(32):14584-14589
In DNA, base pairs are involved in two reciprocal interactions: interbase hydrogen bonds and stacking. Furthermore, base pairs also undergo the effects of the external entities present in the biological environment, such as water molecules and cations. In this contribution, the double spontaneous mutation has been studied with hybrid theoretical tools in a DNA-embedded guanine-cytosine model accounting for the impact of the first hydration shell. According to our findings, the combination of the neighboring base pairs and surrounding water molecules plays a crucial role in the double proton transfer. Indeed, as a consequence of these interactions, the double proton transfer (DPT) mechanism is altered: on the one hand, stacking and hydration strongly affect the geometry of base pairs, and, on the other hand, vicinal water molecules may play an active role in the tautomeric equilibrium by catalyzing the proton transfer reaction. 相似文献
997.
Using Time-Dependent Density Functional Theory, we have assessed the structural, energetic and spectroscopic properties of a hybrid diarylethene-dihydroazulene multi-addressable switch synthesized by Mrozek et al. [Chem. Commun., 1999, 1487-1488]. All possible closed/open structures have been considered and the different activation barriers along each reaction path have been evaluated. The determination of the energetic profiles allowed us to pinpoint the thermally possible reactions. To simulate the electronic absorption spectra of this compact two-way four-state hybrid compound, we relied on a PCM-TD-DFT approach combined with a molecular orbital analysis. Key insights are reached and the experimental photochromic properties of this multi-component switch are rationalised. From a more methodological point of view, this work also shows that range-separated hybrid functionals (CAM-B3LYP and ωB97XD) allow to reproduce the measured spectroscopic features with a remarkable accuracy. 相似文献
998.
Verch A Gebauer D Antonietti M Cölfen H 《Physical chemistry chemical physics : PCCP》2011,13(37):16811-16820
A titration set-up coupling ion selective electrodes with pH adjustment was used to analyze the effects of additives present during precipitation of calcium carbonate. Besides industrially well-established antiscalants (sodium triphosphate, citrate, polyacrylate and poly(aspartic acid)), also functional polymers being active in morphosynthesis (polystyrene sulfonate and poly(styrene-alt-maleic acid)) were analyzed. Interestingly each additive acts in its specific way, suggesting the notation "fingerprinting" for a complex interplay of up to five "solution modes" of influencing CaCO(3) precipitation and crystallisation. The results provide new insights into the modes of additive controlled crystallisation, and in the long run, the insights may facilitate the design of precipitation systems that yield complex and tailor-made crystals. 相似文献
999.
Voloshina E Usvyat D Schütz M Dedkov Y Paulus B 《Physical chemistry chemical physics : PCCP》2011,13(25):12041-12047
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of graphene, e.g. adsorption of graphene on different substrates or different molecules on its surface. In all cases the so-called dispersion or van der Waals interactions can play a crucial role in the mechanism, which describes the modification of electronic structure of graphene. The adsorption of water on graphene is not very accurately reproduced in the standard density functional theory (DFT) calculations and highly-accurate quantum-chemical treatments are required. A possibility to apply wavefunction-based methods to extended systems is the use of local correlation schemes. The adsorption energies obtained in the present work by means of CCSD(T) are much higher in magnitude than the values calculated with standard DFT functional although they agree that physisorption is observed. The obtained results are compared with the values available in the literature for binding of water on the graphene-like substrates. 相似文献
1000.
Pukin AV Florack DE Brochu D van Lagen B Visser GM Wennekes T Gilbert M Zuilhof H 《Organic & biomolecular chemistry》2011,9(16):5809-5815
Biotinylated analogues of gangliosides GM2, GM1, GD1a and GalNAc-GD1a were synthesized in high yields using glycosyltransferases from Campylobacter jejuni. The presence of a biotin moiety in the aglycone part of these mimics allows for attachment of these materials onto various streptavidin-coated surfaces. Analysis of the interaction of biotin-appended GM1 with the B subunit of Escherichia coli heat-labile enterotoxin performed in a modified ELISA procedure shows the potential of this compound to replace the natural GM1 in toxin detection. 相似文献