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121.
Dr. Rüdiger W. Seidel Richard Goddard Constantin Hoch Iris M. Oppel 《无机化学与普通化学杂志》2011,637(11):1545-1554
Attempts to crystal engineer metallosupramolecularcomplexes from Cu(phen)2+ building blocks and the prototypical,rod‐like, exo‐bidentate ligand 4,4′‐bipyridine (4,4′‐bipy) by layering techniques are described. Reactions of Cu(phen)2+ (phen = 1,10‐phenanthroline) with 4,4′‐bipy in the presence of NO3– counterions yielded two distinct, discrete, dinuclear, Ci symmetric, dumbbell‐typecomplexes, [{Cu(NO3)2(phen)}2(4,4′‐bipy)] ( 1 ) and [{Cu(NO3)(phen)(H2O)}2(4,4′‐bipy)](NO3)2 ( 2 ), depending upon the mixture of solvents used for crystallization. In compound 1 , a mono‐ and a bidentate nitrato group coordinate to Cu2+, whereas in 2 the monodentate nitrato groups are replaced by aqua ligands, which introduce additional hydrogen‐bond donor functionality to the molecule. The crystal structure of 1 was determined by single‐crystal X‐ray analysis at 296 and 110 K. Upon cooling, a disorder‐order transition occurs, with retention of the space group symmetry. The crystal structure of 2 at room temperature was reported previously [Z.‐X. Du, J.‐X. Li, Acta Cryst. 2007 , E63, m2282]. We have redetermined the crystal structure of 2 at 100 K. A phase transition is not observed for 2 , but the low temperature single‐crystal structure determination is of significantly higher precision than the room temperature study. Both 1 and 2 are obtained phase‐pure, as proven by powder X‐ray diffraction of the bulk materials. Crystals of [Cu(phen)(CF3SO3)2(4,4′‐bipy) · 0.5H2O]n ( 3 ), a one‐dimensional coordination polymer, were obtained from [Cu(CF3SO3)2(phen)(H2O)2] and 4,4′‐bipy. In 3 , Cu(phen)2+ corner units are joined by 4,4′‐bipy via the two vacant cis sites to form polymeric zig‐zag chains, which are tightly packed in the crystal. Compounds 1 – 3 were further studied by infrared spectroscopy. 相似文献
122.
Petrov AR Bannenberg T Daniliuc CG Jones PG Tamm M 《Dalton transactions (Cambridge, England : 2003)》2011,40(40):10503-10512
The reaction of the ynediamine 1,2-dipiperidinoacetylene (1) with [(η(2)-COE)Cr(CO)(5)], [(THF)W(CO)(5)] and [RuCl(2)(η(6)-cymene)](2) afforded homobimetallic complexes 2a, 2b and 3, in which the diaminoacetylene 1 acts as a bis(aminocarbene) ligand by bridging two complex fragments Cr(CO)(5) (in 2a), W(CO)(5) (in 2b) and RuCl(2)(η(6)-cymene) (in 3). The reaction of 1 with [RuCl(2)(PPh(3))(3)] gave trans-[(1)RuCl(PPh(3))(2)]Cl, [4]Cl, in which the alkyne 1 coordinates as a 4-electron donor ligand. The cation 4 represents a rare example of a square-planar Ru(II) complex with a low-spin ground state (S = 0), and its stability can be ascribed to the strong alkyne-metal π-interaction as confirmed by DFT calculations. Treatment with one or two equivalents of NaBPh(4) in acetonitrile gave [4]BPh(4) and the dicationic [(1)Ru(PPh(3))(2)(CH(3)CN)(2)](BPh(4))(2), [5](BPh(4))(2). [4]Cl can be used for the preparation of heterobimetallic Ru-Pd bis(aminocarbene) complexes by reaction with [(MeCN)(2)PdCl(2)], resulting in the formation of bimetallic 6 and tetrametallic 7. 相似文献
123.
Constantin Bacuta Brendan McCracken 《Journal of Computational and Applied Mathematics》2011,235(6):1614-1628
In this paper, we introduce and analyze Uzawa algorithms for non-symmetric saddle point systems. Convergence for the algorithms is established based on new spectral results about Schur complements. A new Uzawa type algorithm with optimal relaxation parameters at each new iteration is introduced and analyzed in a general framework. Numerical results supporting the efficiency of the algorithms are presented for finite element discretization of steady state Navier-Stokes equations. 相似文献
124.
125.
Galeev TR Romanescu C Li WL Wang LS Boldyrev AI 《The Journal of chemical physics》2011,135(10):104301
The structures and the electronic properties of two aluminum-doped boron clusters, AlB(7)(-) and AlB(8)(-), were investigated using photoelectron spectroscopy and ab initio calculations. The photoelectron spectra of AlB(7)(-) and AlB(8)(-) are both broad, suggesting significant geometry changes between the ground states of the anions and the neutrals. Unbiased global minimum searches were carried out and the calculated vertical electron detachment energies were used to compare with the experimental data. We found that the Al atom does not simply replace a B atom in the parent B(8)(-) and B(9)(-) planar clusters in AlB(7)(-) and AlB(8)(-). Instead, the global minima of the two doped-clusters are of umbrella shapes, featuring an Al atom interacting ionically with a hexagonal and heptagonal pyramidal B(7) (C(6v)) and B(8) (C(7v)) fragment, respectively. These unique umbrella-type structures are understood on the basis of the special stability of the quasi-planar B(7)(3-) and planar B(8)(2-) molecular wheels derived from double aromaticity. 相似文献
126.
Takagi T Shum D Parisi M Santos RE Radu C Calder P Rizvi Z Frattini MG Djaballah H 《Combinatorial chemistry & high throughput screening》2011,14(8):669-687
Several assay technologies have been successfully adapted and used in HTS to screen for protein kinase inhibitors; however, emerging comparative analysis studies report very low hit overlap between the different technologies, which challenges the working assumption that hit identification is not dependent on the assay method of choice. To help address this issue, we performed two screens on the cancer target, Cdc7-Dbf4 heterodimeric protein kinase, using a direct assay detection method measuring [(33)P]-phosphate incorporation into the substrate and an indirect method measuring residual ADP production using luminescence. We conducted the two screens under similar conditions, where in one, we measured [(33)P]-phosphate incorporation using scintillation proximity assay (SPA), and in the other, we detected luminescence signal of the ATP-dependent luciferase after regenerating ATP from residual ADP (LUM). Surprisingly, little or no correlation were observed between the positives identified by the two methods; at a threshold of 30% inhibition, 25 positives were identified in the LUM screen whereas the SPA screen only identified two positives, Tannic acid and Gentian violet, with Tannic acid being common to both. We tested 20 out of the 25 positive compounds in secondary confirmatory study and confirmed 12 compounds including Tannic acid as Cdc7-Dbf4 kinase inhibitors. Gentian violet, which was only positive in the SPA screen, inhibited luminescence detection and categorized as a false positive. This report demonstrates the strong impact in detection format on the success of a screening campaign and the importance of carefully designed confirmatory assays to eliminate those compounds that target the detection part of the assay. 相似文献
127.
Dongho Chae Peter Constantin Jiahong Wu 《Archive for Rational Mechanics and Analysis》2011,202(1):35-62
Any classical solution of the two-dimensional incompressible Euler equation is global in time. However, it remains an outstanding open problem whether classical solutions of the surface quasi-geostrophic (SQG) equation preserve their regularity for all time. This paper studies solutions of a family of active scalar equations in which each component u j of the velocity field u is determined by the scalar θ through \({u_j =\mathcal{R}\Lambda^{-1}P(\Lambda) \theta}\) , where \({\mathcal{R}}\) is a Riesz transform and Λ = (?Δ)1/2. The two-dimensional Euler vorticity equation corresponds to the special case P(Λ) = I while the SQG equation corresponds to the case P(Λ) = Λ. We develop tools to bound \({\|\nabla u||_{L^\infty}}\) for a general class of operators P and establish the global regularity for the Loglog-Euler equation for which P(Λ) = (log(I + log(I ? Δ))) γ with 0 ≦ γ ≦ 1. In addition, a regularity criterion for the model corresponding to P(Λ) = Λ β with 0 ≦ β ≦ 1 is also obtained. 相似文献
128.
Set-Valued and Variational Analysis - We study the stability of solutions to ${H_{0}^{1}}$ -elliptic variational inequalities of the second kind that contain a non-differentiable Nemytskii... 相似文献
129.
Global solutions for quasilinear parabolic problems 总被引:4,自引:0,他引:4
Results on the global existence of classical solutions for quasilinear parabolic equations in bounded domains with homogeneous
Dirichlet or Neumann boundary conditions are presented. Besides quasilinear parabolic equations, the method is also applicable
to some weakly-coupled reaction-diffusion systems and to elliptic equations with nonlinear dynamic boundary conditions.
Received December 21, 2000; accepted August 30, 2001. 相似文献
130.
One describes, using a detailed analysis of Atiyah-Hirzebruch spectral sequence, the tuples of cohomology classes on a compact,
complex manifold, corresponding to the Chern classes of a complex vector bundle of stable rank. This classification becomes
more effective on generalized flag manifolds, where the Lie algebra formalism and concrete integrability conditions describe
in constructive terms the Chern classes of a vector bundle.
Since deceased. 相似文献