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21.
P. T. Jochym K. Parlinski A. M. Oleś 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):173-179
The magnetization distribution, its energetic characterization by the
interlayer coupling constants and lattice dynamics of (001)-oriented
Fe/Pt multilayers are investigated using density functional theory
combined with the direct method to determine phonon frequencies.
It is found that ferromagnetic order between consecutive Fe layers is
favoured, with the enhanced magnetic moments at the
interface. The bilinear and biquadratic coupling coefficients between Fe
layers are shown to saturate fast with increasing thickness of
nonmagnetic Pt layers which separate them. The phonon calculations
demonstrate a rather strong dependence of partial iron phonon
densities of states on the actual position of Fe monolayer
in the multilayer structure. 相似文献
22.
Bodil Lousen Dr. Stephan K. Pedersen Pernille Bols Kasper H. Hansen Michelle R. Pedersen Prof. Ole Hammerich Dr. Sergey Bondarchuk Prof. Boris Minaev Dr. Glib V. Baryshnikov Prof. Hans Ågren Prof. Michael Pittelkow 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(22):4935-4940
This work describes a synthetic approach where a non-planar aromatic heterocyclic [7]helicene is compressed to yield a hetero[8]circulene containing an inner antiaromatic cyclooctatetraene (COT) core. This [8]circulene consists of four benzene rings and four heterocyclic rings, and it is the first heterocyclic [8]circulene containing three different heteroatoms. The synthetic pathway proceeds via a the flattened dehydro-hetero[7]helicene, which is partially a helicene and partially a circulene: it is non-planar and helically chiral as helicenes, and contains a COT motif like [8]circulenes. The antiaromaticity of the COT core is confirmed by nucleus independent chemical shift (NICS) calculations. The planarization from a helically π-conjugated [7]helicene to a fully planar heterocyclic [8]circulene significantly alters the spectroscopic properties of the molecules. Post-functionalization of the [7]helicenes and the [8]circulenes by oxygenation of the thiophene rings to the corresponding thiophene-sulfones allows an almost complete fluorescence emission coverage of the visible region of the optical spectrum (400–700 nm). 相似文献
23.
24.
An integrated shape morphing and topology optimization approach based on the deformable simplicial complex methodology is developed to address Stokes and Navier‐Stokes flow problems. The optimized geometry is interpreted by a set of piecewise linear curves embedded in a well‐formed triangular mesh, resulting in a physically well‐defined interface between fluid and impermeable regions. The shape evolution is realized by deforming the curves while maintaining a high‐quality mesh through adaption of the mesh near the structural boundary, rather than performing global remeshing. Topological changes are allowed through hole merging or splitting of islands. The finite element discretization used provides smooth and stable optimized boundaries for simple energy dissipation objectives. However, for more advanced problems, boundary oscillations are observed due to conflicts between the objective function and the minimum length scale imposed by the meshing algorithm. A surface regularization scheme is introduced to circumvent this issue, which is specifically tailored for the deformable simplicial complex approach. In contrast to other filter‐based regularization techniques, the scheme does not introduce additional control variables, and at the same time, it is based on a rigorous sensitivity analysis. Several numerical examples are presented to demonstrate the applicability of the approach. 相似文献
25.
We study systems with a continuous phase transition that tune their parameters to maximize a quantity that diverges solely at a unique critical point. Varying the size of these systems with dynamically adjusting parameters, the same finite-size scaling is observed as in systems where all relevant parameters are fixed at their critical values. This scheme is studied using a self-tuning variant of the Ising model. It is contrasted with a scheme where systems approach criticality through a target value for the order parameter that vanishes with increasing system size. In the former scheme, the universal exponents are observed in naïve finite-size scaling studies, whereas in the latter they are not. 相似文献
26.
Ole Christensen 《Journal of Fourier Analysis and Applications》2000,6(1):79-91
A frame in a Hilbert space
allows every element in
to be written as a linear combination of the frame elements, with coefficients called frame coefficients. Calculations of
those coefficients and many other situations where frames occur, requires knowledge of the inverse frame operator. But usually
it is hard to invert the frame operator if the underlying Hilbert space is infinite dimensional. In the present paper we introduce
a method for approximation of the inverse frame operator using finite subsets of the frame. In particular this allows to approximate
the frame coefficients (even inl
2) using finite-dimensional linear algebra. We show that the general method simplifies in the important cases of Weil-Heisenberg
frames and wavelet frames. 相似文献
27.
Fourier transform infrared (FTIR) smog chamber techniques were used to investigate the atmospheric chemistry of the isotopologues of methane. Relative rate measurements were performed to determine the kinetics of the reaction of the isotopologues of methane with OH radicals in cm3 molecule−1 s−1 units: k(CH3D + OH) = (5.19 ± 0.90) × 10−15, k(CH2D2 + OH) = (4.11 ± 0.74) × 10−15, k(CHD3 + OH) = (2.14 ± 0.43) × 10−15, and k(CD4 + OH) = (1.17 ± 0.19) × 10−15 in 700 Torr of air diluent at 296 ± 2 K. Using the determined OH rate coefficients, the atmospheric lifetimes for CH4–xDx (x = 1–4) were estimated to be 6.1, 7.7, 14.8, and 27.0 years, respectively. The results are discussed in relation to previous measurements of these rate coefficients. 相似文献
28.
Alexander Bujotzek Ole Schütt Adam Nielsen Konstantin Fackeldey Marcus Weber 《Journal of mathematical chemistry》2014,52(3):781-804
Obtaining a sufficient sampling of conformational space is a common problem in molecular simulation. We present the implementation of an umbrella-like adaptive sampling approach based on function-based meshless discretization of conformational space that is compatible with state of the art molecular dynamics code and that integrates an eigenvector-based clustering approach for conformational analysis and the computation of inter-conformational transition rates. The approach is applied to three example systems, namely $n$ -pentane, alanine dipeptide, and a small synthetic host-guest system, the latter two including explicitly modeled solvent. 相似文献
29.
In SI Nielsen MG Vesborg PC Hou Y Abrams BL Henriksen TR Hansen O Chorkendorff I 《Chemical communications (Cambridge, England)》2011,47(9):2613-2615
We report here on a study of vertically aligned TiO(2) nanotube arrays grown by the one-step anodic oxidation technique and their photocatalytic performance for methane decomposition. Quantitative activity data as a function of film thickness is obtained. 相似文献
30.
Raman spectra of poly crystalline and single crystal K2C2O4. H2O and K2C2O4. D2O have been recorded at room temperature. From an earlier neutron diffraction study it is known that the space group is C62h. The water molecule occupies a C2 site and the oxalate ion a C1 site. The assigned water vibrations show small factor group splitting between g modes (Raman active) and u modes (IR active). The internal oxalate vibrations are found to have wavenumbers in good agreement with those reported from Raman studies of other oxalates. 相似文献