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901.
The relative energies of one-, two-, and three-dimensional Bravais lattice Lennard-Jones particles can be calculated by lattice sums. The expression of lattice sums over a Lennard-Jones potential can be manipulated into a form that converges rapidly. A formalism capable of calculating the lattice potential at arbitrary points of a completely general lattice has been developed. This method provides an alternative way to calculate the relative energies from the surface and the interior bulk sites of many chemical systems. The method is illustrated with application to hcp and fcc Lennard-Jonesium, both for the relative binding energy and for calculating the potential along the geometric diffusion pathway between tetrahedral and octahedral interstitial sites. Diffusion from the tetrahedral site to the octahedral site experiences a barrier of 752.600 in units of 4 epsilon. The reverse pathway experiences a barrier of 1035.614 in units of 4 epsilon. 相似文献
902.
Vendeuvre C Bertoncini F Thiébaut D Martin M Hennion MC 《Journal of separation science》2005,28(11):1129-1136
Modeling the retention in comprehensive two-dimensional gas chromatography (GC x GC) was achieved using retention indices obtained in conventional GC. Predicted results were compared with experimental data obtained in the two-dimensional separation of a synthetic hydrocarbon mixture. This proved to be helpful in optimizing the operating conditions of GC x GC separation of a complex petroleum sample and in identifying chemical families. 相似文献
903.
《Electroanalysis》2006,18(15):1493-1498
Titanium nitride was used as pH‐sensitive material to fabricate all solid‐state pH electrode. The fabrication and the response performance of the pH electrode were described in the paper. The TiN film electrode showed a linear response in the pH range of 2–12 with a near‐Nenstian response (?55 mV/pH). The response time was within 1 min, and the electrode had good reproducibility, stability and low sensitivities for different species. Compared with the glass pH electrode, the electrode exhibited some advantages, for example, without activation, rapid response and high mechanical strength. In addition, the electrode performed excellently in a corrosion medium containing F?(1 M). Electrochemical behaviors of TiN electrode in Britton‐Robinson buffers were studied with Electrochemical Impedance Spectroscopy (EIS). 相似文献
904.
《Surface and interface analysis : SIA》2006,38(5):931-940
The initial oxidation of magnesium at oxygen partial pressures between 1.3 × 10?8 and 1.3 × 10?5 Pa and at temperatures ranging from 273 to 550 K has been investigated in situ with X‐ray photoelectron spectroscopy (XPS), ellipsometry and high resolution elastic recoil detection analysis (HERDA). Quantitative analysis of the XPS spectra showed a clear oxygen deficiency with respect to MgO for the initial oxide. HERDA measurements confirmed this relatively low oxygen content in the thin oxide layers formed. Ellipsometry measurements showed that the electronic structure of the initially formed oxide differs significantly from that of bulk MgO. The band gap values at room temperature for the oxide layers investigated are clearly smaller than the value for bulk MgO. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
905.
Temperature-sensitive micron-sized monodispersed composite polymer particles were prepared by seeded copolymerization of
dimethylaminoethyl methacrylate and ethylene glycol dimethacrylate with 1.77 μm-sized monodispersed polystyrene seed particles.
The change in surface property at temperature above and below 35 °C was examined by differential scanning calorimetry, trypsin
activity and the adsorption/ desorption behaviors of low molecular weight cationic emulsifier as well as biomolecules.
Received: 6 August 1997 Accepted: 16 January 1998 相似文献
906.
Guido W Vandermeulen Dariush Hinderberger Hui Xu Sergei S Sheiko Gunnar Jeschke Harm-Anton Klok 《Chemphyschem》2004,5(4):488-494
Herein we describe the structure and dynamics of self-assembled nano-objects generated from poly(ethylene glycol) based (PEG-ylated) coiled-coil hybrid block copolymers. Electron paramagnetic resonance (EPR) experiments on spin-labeled samples provided a strong indication for a parallel alignment of the peptide helices in at least the dimeric coiled-coil nano-object and indicated that the PEG chains are folded rather closely around the peptide core of the nano-objects. The EPR results were supported by AFM studies, which revealed the presence of discrete nanosized objects in thin, spin cast films of the block copolymers on mica substrates. Since their size and structure may be engineered via directed mutations in the amino acid sequence, these nano-objects may be interesting building blocks for the development of supramolecular materials with various potential applications. 相似文献
907.
A low-cost lead-acid battery with high specific-energy 总被引:1,自引:0,他引:1
S. K. Martha B. Hariprakash S. A. Gaffoor D. C. Trivedi A. K. Shukla 《Journal of Chemical Sciences》2006,118(1):93-98
Lightweight grids for lead-acid battery grids have been prepared from acrylonitrile butadiene styrene (ABS) copolymer followed
by coating with lead. Subsequently, the grids have been electrochemically coated with a conductive and corrosion-resistant
layer of polyaniline. These grids are about 75% lighter than those employed in conventional lead-acid batteries. Commercial-grade
6V/3.5Ah (C20-rate) lead-acid batteries have been assembled and characterized employing positive and negative plates constituting these
grids. The specific energy of such a lead-acid battery is about 50 Wh/kg. The batteries can withstand fast charge-discharge
duty cycles.
Dedicated to Prof J Gopalakrishnan on his 62nd birthday. 相似文献
908.
《Chemistry (Weinheim an der Bergstrasse, Germany)》2006,12(1):324-330
A range of polynorbornenes (PNBs) with fused dipolar pendant groups at C‐5,6 positions was synthesized by ring‐opening metathesis polymerization catalyzed by a ruthenium carbene complex (Grubbs I). Photophysical studies, EFISH measurements, and atomic force microscopy images have been used to investigate the structures and morphology of these polymers. These results suggest that the polymers may adopt rigid rod‐like structures. The presence of the double bonds in PNBs appeared to be indispensable for the rigidity of the polymers. Interaction between unsaturated pendant groups may result in coherent alignment leading to a rod‐like structure. 相似文献
909.
Nonisothermal kinetics of the solid‐solid phase transition in (n‐C10H21NH3)2ZnCl4(C10Zn), (n‐C16H33NH3)2ZnCl4(C16Zn) and their binary system were determined by Kissinger and Ozawa methods from DSC measurements. The activation energy Ea of the binary system shows a waving dependence on WC10Zn%, which is caused by not only an intermediate (C10H21NH3)(n‐C16H33NH3)ZnCl4 but also three solid solution ranges (α, β, γ) in the phase diagram of C10Zn‐C16Zn. The variations of the layer d‐spacing are also convenient for the above result. 相似文献
910.
Dihydrothiinone 9a undergoes photocycloaddition regioselectively to all three C?C bonds of penta‐1,2,4‐triene ( 10 ), the relative stabilities of the biradical intermediates determining the product distribution. In contrast, cyclohexenone 9b and dihydropyranone 9c afford more complex mixtures of bicyclo[4.2.0]octanones, which also turn out to be less stable on chromatographic workup, reflecting the higher strain due to the shorter bond lengths (C? O and C? C vs. C? S) in the six‐membered rings, respectively. 相似文献