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321.
Agnieszka Ksiazek 《Molecular physics》2013,111(6):769-786
The dual basis set approach has proven to be very successful for accurately estimating total energies with large basis sets. This study extends the applications of this technique to the calculation of molecular properties, including energy derivatives with respect to nuclear positions and to an external electric field. All energy derivatives have been calculated numerically via finite-differences. Molecular gradients and Hessians as well as dipole moments and polarizabilites have been calculated at the HF and MP2 levels using two alternative versions of the dual basis set method. The accuracy of these approaches is discussed in the context of quality of basis sets used in calculations. It is shown that even quite poor results obtained with the 6-311G basis set are significantly improved in dual basis set calculations with the 6-311G(d,p) and 6-311G(3df,3dp) basis sets. 相似文献
322.
323.
Semra Pamuk 《代数通讯》2013,41(7):3220-3243
Let G be a finite group and ? be a family of subgroups of G closed under conjugation and taking subgroups. We consider the question whether there exists a periodic relative ?-projective resolution for ? when ? is the family of all subgroups H ≤ G with rk H ≤ rkG ? 1. We answer this question negatively by calculating the relative group cohomology ?H*(G, 𝔽2) where G = ?/2 × ?/2 and ? is the family of cyclic subgroups of G. To do this calculation we first observe that the relative group cohomology ?H*(G, M) can be calculated using the ext-groups over the orbit category of G restricted to the family ?. In second part of the paper, we discuss the construction of a spectral sequence that converges to the cohomology of a group G and whose horizontal line at E 2 page is isomorphic to the relative group cohomology of G. 相似文献
324.
本文研究在下临界维数情形下Wiener sausage 的相交时间, 应用新近提出的高阶矩方法和经典的Feynman-Kac 半群方法, 得到该情况下Wiener sausage 相交时间的中偏差. 相似文献
325.
E. van Wickeren 《Numerical Functional Analysis & Optimization》2013,34(1-2):147-180
The main purpose of this paper is to give a proof of quantitative resonance and condensation principles via Baire category arguments in contrast to the gliding hump method used previously. Thereby a new nonquantitative resonance principle is established which is concerned with dominated convergence in Frechet spaces, by the way yielding more detailed information on the structure of the underlying spaces. On the other hand, Baire's approach is an easy tool to develop condensation principles by considering residual sets. Finally, some typical applications concerning trigonometric Fourier partial sums may illustrate the result received. 相似文献
326.
In this paper, we investigate the exponential stability in pth moment as well as the almost surely exponential stability of solutions of stochastic Volterra-Levin equations (SVLEs in short) by the use of fixed point theorem for p ≥ 2. Our results extend and improve the corresponding results obtained in [3, 12], and the result in [12] is a special case of our results. 相似文献
327.
We introduce (n+1)-preprojective algebras of algebras of global dimension n. We show that if an algebra is n-representation-finite then its (n+1)-preprojective algebra is self-injective. In this situation, we show that the stable module category of the (n+1)-preprojective algebra is (n+1)-Calabi–Yau, and, more precisely, it is the (n+1)-Amiot cluster category of the stable n-Auslander algebra of the original algebra. In particular this stable category contains an (n+1)-cluster tilting object. We show that even if the (n+1)-preprojective algebra is not self-injective, under certain assumptions (which are always satisfied for n∈{1,2}) the results above still hold for the stable category of Cohen–Macaulay modules. 相似文献
328.
Ulrich Krause 《Journal of Difference Equations and Applications》2013,19(4):343-356
Sufficient conditions are given under which the higher order difference equation x n+1= f(x n,x n-1,...,xn-k ), n=0,1,2,... generates an order preserving discrete dynamical system with respect to the discrete exponential ordering. It is shown that under the above monotonicity assumption the boundedness of all solutions as well as the local and global stability of an equilibrium hold if and only if they hold for the much simpler first order equation x n+1=h(x n ), where h(x)=f(x,x,…,x). As an application, a second order nonlinear difference equation from macroeconomics and a discrete analogue of a model of haematopoiesis are discussed. 相似文献
329.
S. Agrawal 《Journal of Difference Equations and Applications》2013,19(11):1502-1522
In this article, we consider basic hypergeometric functions introduced by Heine. We study the mapping properties of certain ratios of basic hypergeometric functions having shifted parameters and show that they map the domains of analyticity onto domains convex in the direction of the imaginary axis. In order to investigate these mapping properties, some useful identities are obtained in terms of basic hypergeometric functions. In addition, we find conditions under which the basic hypergeometric functions are in a q-close-to-convex family. 相似文献
330.
AbstractThe structure of Al, Ge, Mo-doped Higher Manganese Silicide (HMS) crystals with the general formulas Mn(Si0.99Ge0.01)1.75, Mn(Si0.995Ge0.005)1.75 and (Mn0.98Mo0.02)[(Si0.98Ge0.02)1.75]0.99Al0.01 was investigated by scanning and transmission electron microscopy, electron diffraction and X-ray energy dispersive spectrometry in a wide scale range from a few mm to several Å. Several secondary phases were identified in the Mn4Si7 matrix: Ge1?xSix (0.1 < x < 0.9) solid solution precipitates with Ge concentration ranging from 5 at. % up to 93 at.%, MoSi2 platelets, MnSi and Mn5Si3 precipitates. Their morphology, structure and crystallographic relationships with the HMS matrix were determined. Mostly local strains in the matrix and precipitates due to lattice misfits at interfaces derived from crystallographic relationships were found two orders of magnitude higher than deformation induced by thermal expansion mismatch. Only a few exceptions of specific relationships were found when the lattice misfit and thermal mismatch have close values. The largest misfit of about 22% was observed between MnSi and Mn4Si7 what led to big and numerous cracks in crystals. Therefore, doping can improve the material performance (1) by preventing the formation of MnSi precipitates with metallic properties and (2) by reduction of cracking and crack propagation because of larger MnSi /Mn4Si7 lattice misfit compared to Ge1?xSix /Mn4Si7 or MoSi2/Mn4Si7 misfits. 相似文献