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41.
Siegfried Cools Bram Reps Wim Vanroose 《Numerical Linear Algebra with Applications》2014,21(4):513-533
In this paper, we construct and analyze a level‐dependent coarse grid correction scheme for indefinite Helmholtz problems. This adapted multigrid (MG) method is capable of solving the Helmholtz equation on the finest grid using a series of MG cycles with a grid‐dependent complex shift, leading to a stable correction scheme on all levels. It is rigorously shown that the adaptation of the complex shift throughout the MG cycle maintains the functionality of the two‐grid correction scheme, as no smooth modes are amplified in or added to the error. In addition, a sufficiently smoothing relaxation scheme should be applied to ensure damping of the oscillatory error components. Numerical experiments on various benchmark problems show the method to be competitive with or even outperform the current state‐of‐the‐art MG‐preconditioned Krylov methods, for example, complex shifted Laplacian preconditioned flexible GMRES. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
42.
Jun‐Yi Chen Zi‐Long Xiang Feng Yu Bert F. Sels Yu Fu Ting Sun Mario Smet Wim Dehaen 《Journal of polymer science. Part A, Polymer chemistry》2014,52(18):2596-2603
A series of hyperbranched polyacenaphthenequinones has been prepared by superelectrophilic aromatic substitution of (substituted) acenaphthenequinone and 1,3,5‐tris‐(4‐phenoxybenzoyl)benzene via a facile A2 + B3 approach. Because of the strongly increased reactivity of the second A functionality, gelation was efficiently avoided during the polymerization. The structure of the resulting polymer was characterized by NMR spectroscopy and gel permeation chromatography. Further modification of the hyperbranched polyacenaphthenequinone was explored both on the acenaphthenequinone and aromatic moieties. Moreover, the polymer modified through sulfonation was investigated as a water‐soluble acid catalyst for the degradation of biomass resources. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 2596‐2603 相似文献
43.
Bas B. Van Aken Martial Duchamp Chris B. Boothroyd Rafal E. Dunin-Borkowski Wim J. Soppe 《Journal of Non》2012,358(17):2179-2182
The p-type Si layer in a-Si and μc-Si solar cells on foil needs to fulfil several important requirements. The layer is necessary to create the electric field that separates the photo-generated charge carriers; the doping also increases the conductivity to conduct the photocurrent to the front contact; on the other hand, the p-layer should transmit the incident light efficiently to the intrinsic absorber layer. We show that it is possible to study TEM samples prepared, for analysis of possible layer defects, by focussed ion beam milling to detect boron and carbon concentrations as low as 1020 cm-3, using core-loss EELS combined with numerical analysis. We control the band gap and activation energy of p-a-SiC by varying the B2H6 and CH4 flow during deposition in the process chamber. We have found a linear relation between the activation energy of the dark conductivity Eact and the optical band gap E04. Modelling shows that the optimum efficiency in nip solar cells is obtained when the p-a-SiC band gap is slightly larger than the band gap of the absorber layer. We have assessed the potential of core-loss EELS for detecting B and C concentrations as low as 1020 cm-3 in a spatially resolved manner, and of low-loss EELS as a probe of the local variations in plasmon energy. 相似文献
44.
Petra Krystek Jutta Tentschert Yacine Nia Benedicte Trouiller Laurent Noël Mario E. Goetz Arnaud Papin Andreas Luch Thierry Guérin Wim H. de Jong 《Analytical and bioanalytical chemistry》2014,406(16):3853-3861
Nanosized titanium dioxide (TiO2) is one of the most interesting and valuable nanomaterials for the construction industry but also in health care applications, food, and consumer goods, e.g., cosmetics. Therefore, the properties associated with this material are described in detail. Despite its widespread use, the analytical determination and characterization of nanosized metal oxides is not as straightforward as the comparatively easy-to-detect metallic nanoparticles (e.g., silver or gold). This study presents the method development and the results of the determination of tissue titanium (Ti) levels after treatment of rats with the nanosized TiO2. Total Ti levels were chosen to evaluate the presence and distribution of TiO2 nanoparticles. A procedure consisting of incubation with a mixture of nitric acid (HNO3) and hydrofluoric acid (HF), and heating was developed to digest tissues and TiO2 nanomaterials in order to determine the total Ti content by inductively coupled plasma mass spectrometry (ICPMS). For the inter-laboratory comparison, altogether four laboratories analyzed the same samples upon digestion using the available ICPMS equipment. A major premise for any toxicokinetic study is the possibility to detect the chemical under investigation in biological samples (tissues). So, the study has to be performed with a dose high enough to allow for subsequent tissue level measurement of the chemical under investigation. On the other hand, dose of the chemical applied should not induce over toxicity in the animal as this may affect its absorption, distribution, metabolism, and excretion. To determine a non-toxic TiO2 dosage, an acute toxicity study in rats was performed, and the organs obtained were evaluated for the presence of Ti by ICPMS. Despite the differences in methodology and independent of the sample preparation and the ICPMS equipment used, the results obtained for samples with Ti concentrations >4 μg Ti/g tissue agreed well. Figure
Major Ti concentrations in micrograms per gram of organ as determined by different laboratories. 相似文献
45.
Niels De Meirleir Linda Pellens Walter Broeckx Guy van Assche Wim De Malsche 《Colloid and polymer science》2014,292(10):2539-2547
The present study focuses on the rheological performance of a surfactant-rich aqueous suspension containing hydrogenated castor oil (HCO) crystals. HCO can be typically crystallized in five distinct shapes: spherically shaped, irregularly shaped, star-shaped (also called rosettes), short needles, and thick or thin fibers. The effect of the differences in shape on the rheological performance is studied, and the rheological properties are compared to the behavior of other triacylglycerol’s (TAG) suspensions. A suspension of TAG crystals usually behaves as a colloidal gel wherein a colloidal gel is defined as a network of flocs, with each floc being an aggregate of smaller subunits. All of these surfactant-rich aqueous suspensions of HCO crystals behaved according to a colloidal gel in the transient regime, independent of the studied crystal shapes, except the long thin fibers at a concentration above 0.1 wt% HCO transitioning from a heterogeneous fractal rod network to a homogeneous rod network, shifting from a colloidal gel to a glass. 相似文献
46.
Dr. Ivan Fernandez-Corbaton Dominik Beutel Prof. Dr. Carsten Rockstuhl Ansgar Pausch Prof. Dr. Wim Klopper 《Chemphyschem》2020,21(9):878-887
We outline a methodology for efficiently computing the electromagnetic response of molecular ensembles. The methodology is based on the link that we establish between quantum-chemical simulations and the transfer matrix (T-matrix) approach, a common tool in physics and engineering. We exemplify and analyze the accuracy of the methodology by using the time-dependent Hartree-Fock theory simulation data of a single chiral molecule to compute the T-matrix of a cross-like arrangement of four copies of the molecule, and then computing the circular dichroism of the cross. The results are in very good agreement with full quantum-mechanical calculations on the cross. Importantly, the choice of computing circular dichroism is arbitrary: Any kind of electromagnetic response of an object can be computed from its T-matrix. We also show, by means of another example, how the methodology can be used to predict experimental measurements on a molecular material of macroscopic dimensions. This is possible because, once the T-matrices of the individual components of an ensemble are known, the electromagnetic response of the ensemble can be efficiently computed. This holds for arbitrary arrangements of a large number of molecules, as well as for periodic or aperiodic molecular arrays. We identify areas of research for further improving the accuracy of the method, as well as new fundamental and technological research avenues based on the use of the T-matrices of molecules and molecular ensembles for quantifying their degrees of symmetry breaking. We provide T-matrix-based formulas for computing traditional chiro-optical properties like (oriented) circular dichroism, and also for quantifying electromagnetic duality and electromagnetic chirality. The formulas are valid for light-matter interactions of arbitrarily-high multipolar orders. 相似文献
47.
Gerrit L'Abb Wim Dehaen Lieve Bastin Jean-Paul Declercq J. Feneau-Dupont 《Journal of heterocyclic chemistry》1992,29(2):461-465
Methylation of the phenylhydrazone derived from 8-oxo-8H-indeno[1,2-d]-1,2,3-thiadiazole 5 with Meerwein's reagent furnishes the two methylated products 7 and 8. Single crystal X-ray analyses of these compounds reveal no significant S…NPh interaction, thus excluding a thiapentalene structure. 相似文献
48.
Bing-Yu Li Lauren Voets Ruben Van Lommel Fien Hoppenbrouwers Mercedes Alonso Steven H. L. Verhelst Wim M. De Borggraeve Joachim Demaerel 《Chemical science》2022,13(8):2270
Sulfur(vi) Fluoride Exchange (SuFEx) chemistry has emerged as a next-generation click reaction, designed to assemble functional molecules quickly and modularly. Here, we report the ex situ generation of trifluoromethanesulfonyl fluoride (CF3SO2F) gas in a two chamber system, and its use as a new SuFEx handle to efficiently synthesize triflates and triflamides. This broadly tolerated protocol lends itself to peptide modification or to telescoping into coupling reactions. Moreover, redesigning the SVI–F connector with a S O → S NR replacement furnished the analogous triflimidoyl fluorides as SuFEx electrophiles, which were engaged in the synthesis of rarely reported triflimidate esters. Notably, experiments showed H2O to be the key towards achieving chemoselective trifluoromethanesulfonation of phenols vs. amine groups, a phenomenon best explained—using ab initio metadynamics simulations—by a hydrogen bonded termolecular transition state for the CF3SO2F triflylation of amines.Triflyl fluoride gas (CF3SO2F) and its aza analogues are reported as new SuFEx activators. These SVI–F reagents react efficiently with a variety of nucleophiles, yet the presence of water grants complete chemoselectivity to phenols. 相似文献
49.
Wim
Van Uytven Maarten Blommaert Wouter Dekeyser Niels Horsten Martine Baelmans 《等离子体物理论文集》2020,60(5-6):e201900147
In plasma edge transport codes for nuclear fusion devices, fluid-neutral models offer an interesting alternative to the currently used kinetic Monte Carlo simulations, especially for cases of high ion-neutral collisionality. In this paper, we elaborate a separate neutral energy equation in the state-of-the-art SOLPS-ITER code suite, which previously assumed perfect ion-neutral temperature equilibration. Furthermore, we study the coupled plasma-neutral solutions for a range of divertor operating regimes, proving the validity of these fluid-neutral models for high-recycling and detached regimes. 相似文献
50.
Strong,Thermally Superinsulating Biopolymer–Silica Aerogel Hybrids by Cogelation of Silicic Acid with Pectin 下载免费PDF全文
Dr. Shanyu Zhao Dr. Wim J. Malfait Dr. Arnaud Demilecamps Dr. Yucheng Zhang Dr. Samuel Brunner Lukas Huber Dr. Philippe Tingaut Dr. Arnaud Rigacci Dr. Tatiana Budtova Dr. Matthias M. Koebel 《Angewandte Chemie (International ed. in English)》2015,54(48):14282-14286
Silica aerogels are excellent thermal insulators, but their brittle nature has prevented widespread application. To overcome these mechanical limitations, silica–biopolymer hybrids are a promising alternative. A one‐pot process to monolithic, superinsulating pectin–silica hybrid aerogels is presented. Their structural and physical properties can be tuned by adjusting the gelation pH and pectin concentration. Hybrid aerogels made at pH 1.5 exhibit minimal dust release and vastly improved mechanical properties while remaining excellent thermal insulators. The change in the mechanical properties is directly linked to the observed “neck‐free” nanoscale network structure with thicker struts. Such a design is superior to “neck‐limited”, classical inorganic aerogels. This new class of materials opens up new perspectives for novel silica–biopolymer nanocomposite aerogels. 相似文献