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191.
In this paper, by capturing the atomic information and reflecting the behaviour governed by the nonlinear potential function,
an analytical molecular mechanics approach is proposed. A constitutive relation for single-walled carbon nanotubes (SWCNT’s)
is established to describe the nonlinear stress-strain curve of SWCNT’s and to predict both the elastic properties and breaking
strain of SWCNT’s during tensile deformation. An analysis based on the virtual internal bond (VIB) model proposed by P. Zhang
et al. is also presented for comparison. The results indicate that the proposed molecular mechanics approach is indeed an
acceptable analytical method for analyzing the mechanical behavior of SWCNT’s.
The project supported by the National Natural Science Foundation of China (10121202, 90305015 and 10328203), the Key Grant
Project of Chinese Ministry of Education (0306) and the Research Grants Council of the Hong Kong Special Administrative Region,
China (HKU 7195/04E). 相似文献
192.
Jonas Bruckhuisen Sathapana Chawananon Isabelle Kleiner Anthony Roucou Guillaume Dhont Colwyn Bracquart Pierre Asselin Arnaud Cuisset 《Molecules (Basel, Switzerland)》2022,27(11)
Methylfurans are methylated aromatic heterocyclic volatile organic compounds and primary or secondary pollutants in the atmosphere due to their capability to form secondary organic aerosols in presence of atmospheric oxidants. There is therefore a significant interest to monitor these molecules in the gas phase. High resolution spectroscopic studies of methylated furan compounds are generally limited to pure rotational spectroscopy in the vibrational ground state. This lack of results might be explained by the difficulties arisen from the internal rotation of the methyl group inducing non-trivial patterns in the rotational spectra. In this study, we discuss the benefits to assign the mm-wave rotational-torsional spectra of methylfuran with the global approach of the BELGI-C code compared to local approaches such as XIAM and ERHAM. The global approach reproduces the observed rotational lines of 2-methylfuran and 3-methylfuran in the mm-wave region at the experimental accuracy for the ground v and the first torsional v states with a unique set of molecular parameters. In addition, the and parameters describing the internal rotation potential barrier may be determined with a high degree of accuracy with the global approach. Finally, a discussion with other heterocyclic compounds enables the study of the influence of the electronic environment on the hindered rotation of the methyl group. 相似文献
193.
This paper presents an analysis of diffraction effects taking place at different Schlieren diffracting elements. Two types
of diffraction effects are prominent in the Schlieren schemes. One is diffraction of direct light (source image) at the Schlieren
element, which limits the sensitivity and resolution of Schlieren systems. The second type is the diffraction of light deflected
from the test object at the Schlieren-diffracting element. This second type of diffraction degrades the quality of Schlieren
results. Experimental results showing the effect of diffraction of light deflected from the test object at a phase knife-edge,
corner of a square phase aperture and an optical fiber tip as Schlieren diffracting elements have been presented and discussed.
相似文献
194.
Xueyu Qiu Yadong Han Xiuli Zhuang Xuesi Chen Yuesheng Li Xiabin Jing 《Journal of nanoparticle research》2007,9(5):901-908
Nano-hydroxyapatite (HA)/poly(l-lactide) (PLLA) composite microspheres with relatively uniform size distribution were prepared by a solid-in-oil-in-water
(s/o/w) emusion solvent evaporation method. The encapsulation of the HA nanopaticles in microshperes was significantly improved
by grafting PLLA on the surface of the HA nanoparticles (p-HA) during emulsion process. This procedure gave a possibility
to obtain p-HA/PLLA composite microspheres with uniform morphology and the encapsulated p-HA nanoparticle loading reached
up to 40 wt% (33 wt% of pure HA) in the p-HA/PLLA composite microspheres. The microstructure of composite microspheres from
core-shell to single phase changed with the variation of p-HA to PLLA ratios. p-HA/PLLA composite microspheres with the diameter
range of 2–3 μm were obtained. The entrapment efficiency of p-HA in microspheres could high up to 90 wt% and that of HA was
only 13 wt%. Surface and bulk characterizations of the composite microspheres were performed by measurements such as wide
angle X-ray diffraction (WAXD), thermal gravimetric analysis (TGA), environmental scanning electron microscope (ESEM) and
transmission electron microscopy (TEM). 相似文献
195.
Caterina Canovaro Irene Calliari Michele Asolati Francesco Grazzi Antonella Scherillo 《Applied Physics A: Materials Science & Processing》2013,112(4):1019-1025
Mixing of different organic charge-transfer-complexes (CT-complexes) might allow the adjustment of the optical and morphological properties of the resulting material system. In this work, a study of two CT-complexes, mixed by thermal coevaporation at different concentrations by substituting only the acceptor molecules, is presented. Electron diffraction patterns, which were collected on samples of the ternary system of the prototypical CT-complexes DBTTF-TCNQ and DBTTF-F4TCNQ do not show any indication of a mixed crystalline phase or novel crystalline order. X-ray diffraction measurements additionally confirm the phase separation in the ternary system. However, upon mixing of the complexes, the degree of crystallinity of the individual phases is reduced. This effect correlates with the mixing ratio of the CT-complexes in the ternary compound. Furthermore, we do not observe a shift or the appearance of new peaks in the infrared spectra of (DBTTF-TCNQ) x :(DBTTF-F4TCNQ)1?x . Hence, there is no indication for a pronounced or novel chemical interaction between the individual CT-complexes in the mixed compound. 相似文献
196.
197.
198.
Abstract A triazine and a bishydrazone were isolated from a solution of aminoguanidine incubated with an Amadori product (1-deoxy-1-propylamino-D-fructose) under physiological conditions. The new products were characterized by NMR and mass spectrometric analysis. The mechanism of the inhibition was proposed to involve the reactive intermediate 1, 4-dideoxy-1-(propylamino)-D-glycero-2, 3-hexodiulose (i.e., 1-propylamino-1, 4-dideoxyosone). The existence of this intermediate was supported by acetylation and characterization of the product. Formation of a proposed triazine and bis(amidinohydrazone) after the incubation of 1-propylamino-1, 4-dideoxyosone with aminoguanidine also supported the proposed mechanism. 相似文献
199.
Sylvain Laclef Katie Anderson Andrew J.P. White Anthony G.M. Barrett 《Tetrahedron letters》2012,53(2):225-227
The total synthesis of amorfrutin A, a prenyl bibenzyl natural product has been achieved in five steps from 2,2,6-trimethyl-4H-1,3-dioxin-4-one. The key step of the synthesis is an efficient palladium(0)-catalyzed decarboxylative prenylation migration and aromatization sequence. 相似文献
200.