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151.
Fangzin Fu Hongyu Li Dongsheng Zhu Qunxin Fang Huade Pan Edward R. T. Tiekink Franois Kayser Monique Biesemans Ingrid Verbruggen Rudolph Willem Marcel Gielen 《Journal of organometallic chemistry》1995,490(1-2):163-171
The synthesis and characterization by 1H, 13C, 119Sn NMR and 119Sn Mössbauer spectroscopy of (Z)-1-[2-(triphenylstannyl)vinyl]-1-cycloheptanol,
(1), and (Z)-1-[2-tri-p-tolylstannyl)vinyl-1-cycloheptanol,
(2), are described, together with their halodemetallation by I2, Br2 and ICIl to yield derivatives of the types
(Ar = phenyl or p-tolyl, N = 1, 2; X = I, Br, Cl, respectively). The solid-state structures of four compounds have been determined by X-ray diffraction analysis. In the crystals of
(1) and
(2) the Sn atom has a tetrahedral geometry distorted towards trigonal bipyramid as a consequence of a close intramolecular contact with the hydroxyl O(1) atom of 2.742(3) Å and 2.768(3) Å, respectively. A trigonal bipyramidal geometry is found in
(12) and
(4), in which significant Sn---O(1) interactions are noted [2.437(8) Å and 2.407(8) Å, respectively]. 相似文献
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152.
Marcel Turkensteen Diptesh Ghosh Boris Goldengorin Gerard Sierksma 《Discrete Optimization》2006,3(1):63
Although Branch-and-Bound (BnB) methods are among the most widely used techniques for solving hard problems, it is still a challenge to make these methods smarter. In this paper, we investigate iterative patching, a technique in which a fixed patching procedure is applied at each node of the BnB search tree for the Asymmetric Traveling Salesman Problem. Computational experiments show that iterative patching results in general in search trees that are smaller than the classical BnB trees, and that solution times are lower for usual random and sparse instances. Furthermore, it turns out that, on average, iterative patching with the Contract-or-Patch procedure of Glover, Gutin, Yeo and Zverovich (2001) and the Karp–Steele procedure are the fastest, and that ‘iterative’ Modified Karp–Steele patching generates the smallest search trees. 相似文献
153.
Marcel Aebli Bogdan M. Benin Kyle M. McCall Viktoriia Morad Debora Thöny Hansjörg Grützmacher Maksym V. Kovalenko 《Helvetica chimica acta》2020,103(7):e2000080
Inorganic lead halide perovskites have gained immense scientific interest for optoelectronic applications. In this work, we present a one-dimensional polymorph of cesium lead bromide (δ-CsPbBr3) synthesized through a simple anion-exchange reaction, wherein distorted edge-sharing PbBr6 octahedra form 1D chains isolated by Cs ions. δ-CsPbBr3 was characterized by Raman spectroscopy, X-ray diffraction, 207Pb and 133Cs solid-state NMR, and by optical emission and absorption spectroscopies. This non-perovskite material irreversibly transforms into the well-known three-dimensional perovskite phase (γ-CsPbBr3) upon heating to above 151 °C. The indirect bandgap was determined by absorption measurements and calculation to be 2.9 eV. δ-CsPbBr3 exhibits broadband yellow photoluminescence with a quantum yield of 3.2 %±0.2 % at room temperature and 95 %±5 % at 77 K, and this emission is attributed to the recombination of self-trapped excitons. This study emphasizes that the metastable δ-CsPbBr3 may be a persistent, concomitant phase in Cs−Pb-Br-containing materials systems, such as those used in solar cells and LEDs, and it showcases the characterization tools used for its detection. 相似文献
154.
The present paper deals with the experimental and theoretical determination of energies of conjugation of organic molecules.A computation process has been applied, first to simple molecules comprising an hydrocarbon (styrene), an oxygen function (benzaldehyde) and a nitrogen function (aniline). The results are compared with those obtained from the literature.The application of this computation process to naphthoic acids permits the determination of energies of conjugation and isomerization of these molecules. 相似文献
155.
Henri-Edouard Audier Marcel Fetizon Jeain-Claude Tabet 《Journal of mass spectrometry : JMS》1975,10(8):639-648
The fragmetation mechanism of cyclanone ethylene acetals in the medium ring and macrocyclic series has been re-investigated. The fragmentation pattern can be explained entirely on the basis of a new rearrangement, involving a ring contraction and hydrogen migrations, which have been checked by using deuterated compounds. 相似文献
156.
Oana Carp Luminita Patron Daniela C. Culita Petru Budrugeac Marcel Feder Lucian Diamandescu 《Journal of Thermal Analysis and Calorimetry》2010,101(1):181-187
The thermal stability of two kinds of dextran-coated magnetite (dextran with molecular weight of 40,000 (Dex40) and 70,000
(Dex70)), obtained by dextran adsorption onto the magnetite surface is investigated in comparison with free dextran in air
and argon atmosphere. The thermal behavior of the two free dextran types and corresponding coated magnetites is similar, but
atmosphere dependent. The magnetite catalyzes the thermal decomposition of dextran, the adsorbed dextran displaying lower
initial decomposition temperatures comparative with the free one in both working atmospheres. The dextran adsorbed onto the
magnetite surface decomposes in air through a strong sharp exothermic process up to ~450 °C while in argon atmosphere two
endothermic stages are identified, one in the temperature range 160–450 °C and the other at 530–800 °C. 相似文献
157.
Mohamed Boumerzoug Marcel Boudreau Peter Mascher 《Plasma Chemistry and Plasma Processing》1997,17(2):181-192
Real-time optical emission spectroscopy (OES) was used to monitor the deposition of TiN both from mixtures of tetrakis(dimethylamino)titanium
(TDMATi)-N2 and TiCl4-H2-N2 in an electron cyclotron resonance chemical vapor deposition system. The accurate control of the ratio of the emission intensities
of ionized nitrogen at 391.4 nm and molecular nitrogen at 357.7 nm (N
2
+
/N2) led to low temperature deposition of stoichiometric TiN (Ti/N ≈ 1) and very low resistivity in both cases. It was found
that high ion density plasmas are crucial for a considerable reduction of the deposition temperature while maintaining good
film quality. OES shows that the abundance of certain excited plasma species is not only dependent on the gas mixture and
the deposition parameters, such as total pressure and microwave power, but also is strongly affected by the magnetic field
configuration. The deposition rate and the film resistivity can be related to the emission intensity ratio, I(N
2
+
)/I(N2). Finally, the two processes are compared in terms of the quality of as-deposited and heat-treated films. The comparison
shows that the films obtained with TDMATi exhibit lower resistivity and are thermally more stable than with TiCl4. 相似文献
158.
This contribution presents and discusses an efficient algorithm for multivariate linear regression analysis of data sets with missing values. The algorithm is based on the insight that multivariate linear regression can be formulated as a set of individual univariate linear regressions. All available information is used and the calculations are explicit. The only restriction is that the independent variable matrix has to be non-singular. There is no need for imputation of interpolated or otherwise guessed values which require subsequent iterative refinement. 相似文献
159.
Single-molecule studies that allow to compute pKa values, proton affinities (gas-phase acidity/basicity) and the electrostatic energy of solvation have been performed for a heterogeneous set of 26 organic compounds. Quantum mechanical density functional theory (DFT) using the Becke-half&half and B3LYP functionals on optimized molecular geometries have been carried out to investigate the energetics of gas-phase protonation. The electrostatic contribution to the solvation energies of protonated and deprotonated compounds were calculated by solving the Poisson equation using atomic charges generated by fitting the electrostatic potential derived from the molecular wave functions in vacuum. The combination of gas-phase and electrostatic solvation energies by means of the thermodynamic cycle enabled us to compute pKa values for the 26 compounds, which cover six distinct chemical groups (carboxylic acids, benzoic acids, phenols, imides, pyridines and imidazoles). The computational procedure for determining pKa values is accurate and transferable with a root-mean-square deviation of 0.53 and 0.57 pKa units and a maximum error of 1.0 pKa and 1.3 pKa units for Becke-half&half and B3LYP DFT functionals, respectively. 相似文献
160.
Gielen E Smisdom N De Clercq B Vandeven M Gijsbers R Debyser Z Rigo JM Hofkens J Engelborghs Y Ameloot M 《Journal of fluorescence》2008,18(5):813-819
Many membrane proteins and lipids are partially confined in substructures ranging from tens of nanometers to micrometers in
size. Evidence for heterogeneities in the membrane of oligodendrocytes, i.e. the myelin-producing cells of the central nervous
system, is almost exclusively based on detergent methods. However, as application of detergents can alter the membrane phase
behaviour, it is important to investigate membrane heterogeneities in living cells. Here, we report on the first investigations
of the diffusion behavior of the myelin-specific protein MOG (myelin oligodendrocyte glycoprotein) in OLN-93 as studied by
the recently developed RICS (raster-scanning image correlation spectroscopy) technique. We implemented RICS on a standard
confocal laser-scanning microscope with one-photon excitation and analog detection. Measurements on FITC-dextran were used
to evaluate the performance of the system and the data analysis procedure.
Ellen Gielen and Nick Smisdom contributed equally to this work. 相似文献