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Francesco Mallamace Carmelo Corsaro Enza Fazio Sow-Hsin Chen Domenico Mallamace 《中国科学:物理学 力学 天文学(英文版)》2019,(10)
We study the hydrogen bonds effect on the water density as a function of temperature and pressure from the supercritical region to the metastable supercooled and amorphous phases. We identify two important thermodynamic thresholds, that is P~*2■kbar and T~*■315 K, that separate two different water behaviors in terms of hydrogen bonding capability. For T T~* and P P~* the formation and stability of hydrogen bonded local structures are enhanced. The additional analyses of the proton NMR chemical shift and of the relaxation time confirm this evidence and highlight the structure breaking effects of the pressure. The investigation of both structural and dynamical quantities allow us to draw a complete picture of the water properties in terms of the temperaturepressure dependence of hydrogen bonding. 相似文献
45.
Scaramozzino Domenico Lacidogna Giuseppe Piana Gianfranco Carpinteri Alberto 《Meccanica》2019,54(13):1927-1940
Meccanica - Protein mechanical vibrations play a pivotal role in biological activity. In particular, low-frequency (terahertz) modes are related to protein conformational changes, which represent... 相似文献
46.
Angelo Mugnoli Giampaolo Barone Silvestre Buscemi Camilla Zaira Lanza Andrea Pace Marcella Pani Domenico Spinelli 《Journal of Physical Organic Chemistry》2009,22(11):1086-1093
An accurate crystal structure determination has provided evidence for a planar conformation for 3‐acetylamino‐5‐methyl‐1,2,4‐oxadiazole ( 5 ), in agreement with quantum‐mechanical calculations in the gas phase. In the crystal, a series of strong intermolecular N7H7….O9 hydrogen bonds link the amido groups of different molecules, causing the formation of infinite parallel ordered chains. The effect of the DMSO solvent on the energy and charge distribution of compound 5 and on its relevant 5 ? anion, involved in a fully degenerate rearrangement (FDR), has been deepened by quantum‐mechanical DFT calculations. The calculated energy barrier for the FDR increases in going from in vacuo to DMSO, in agreement with previsions based on the Hughes and Ingold rules concerning the nucleophilic substitution of an anionic reagent (the deprotonated amido group in the side chain) on a neutral substrate (the 1,2,4‐oxadiazole ring). Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Ryuichi Ashino Carlos A. Berenstein Akira Morimoto Mitsuo Morimoto Domenico Napoletani 《Applicable analysis》2013,92(5):577-609
The blind source separation problem is discussed in this article. Focusing on the assumption of independency of the sources in the time-frequency domain, we present a mathematical formulation for the estimation problem of the number of sources. The proposed method uses the quotient of complex valued time-frequency information of only two observed signals to detect the number of sources. No fewer number of observed signals than the detected number of sources is needed to separate sources. The assumption on sources is quite general independence in the time-frequency plane, which is different from that of independent component analysis. We propose algorithms with feedback and give numerical simulations to show the method works well even for noisy case. 相似文献
48.
Stephen D. Mayhew Bradley J. Macintosh Sharon G. Dirckx Gian Domenico Iannetti Richard G. Wise 《Magnetic resonance imaging》2010
We investigate the relationship between the temporal variation in the magnitude of occipital visual evoked potentials (VEPs) and of haemodynamic measures of brain activity obtained using both blood oxygenation level dependent (BOLD) and perfusion sensitive (ASL) functional magnetic resonance imaging (fMRI). Volunteers underwent a continuous BOLD fMRI scan and/or a continuous perfusion-sensitive (gradient and spin echo readout) ASL scan, during which 30 second blocks of contrast reversing visual stimuli (at 4 Hz) were interleaved with 30 second blocks of rest (visual fixation). Electroencephalography (EEG) and fMRI were simultaneously recorded and following EEG artefact cleaning, VEPs were averaged across the whole stimulation block (120 reversals, VEP120) and at a finer timescale (15 reversals, VEP15). Both BOLD and ASL time-series were linearly modelled to establish: (1) the mean response to visual stimulation, (2) transient responses at the start and end of each stimulation block, (3) the linear decrease between blocks, (4) the nonlinear between-block variation (covariation with VEP120), (5) the linear decrease within block and (6) the nonlinear variation within block (covariation with VEP15). 相似文献
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Prof. Domenico C. M. Albanese Dr. Michele Penso 《European journal of organic chemistry》2023,26(19):e202300224
Phase Transfer Catalysis (PTC) is a powerful tool to perform reactions in a practical fashion, both in laboratory and industrial scale. Significant cost savings and major process improvements can be achieved in reactions performed under PTC conditions. In the last few years remarkable results in stereoselective reactions were achieved using chiral, non-racemic quaternary ammonium salts. Moreover, the use of bulky, chiral phosphate anions paired with achiral cations to generate lipophilic ion pairs allowed to design new avenues for the stereoselective construction of important building blocks. Hydrogen bond interactions were also shown to provide new pathways for asymmetric nucleophilic substitutions using insoluble reagents under PTC conditions. This Review will focus on recent advances in developing practical synthetic routes to construct molecules in a stereoselective fashion under PTC conditions. 相似文献
50.
Attanasi OA Favi G Filippone P Giorgi G Mantellini F Moscatelli G Spinelli D 《Organic letters》2008,10(10):1983-1986
The versatility of the Mukaiyama-Michael-type addition/heterocyclization of Danishefsky's diene with 1,2-diaza-1,3-butadienes was applied to the synthesis of both 4 H-1-aminopyrroles and 4,5 H-pyrazoles. Thus, the same reagents furnished different types of highly functionalized azaheterocycles essentially depending on their structure: as a matter of fact, R1 = COOR or CONR 2 differently affects the acidity of the proton at the adjacent carbon. An unexpected formation of 5 H-1-aminopyrroles from the reactions carried out in water was also observed. 相似文献