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21.
P. S. Szczepaniak 《Journal of Optimization Theory and Applications》1989,63(3):459-468
This paper deals with dynamic systems described by nonlinear differential-difference equations of retarded type. The problem considered is to determine the initial function and certain system parameters which minimize a given cost functional. A computational method is presented and some convergence results are given. Numerical examples of linear and nonlinear systems are also included. 相似文献
22.
A. Y. Lee 《Journal of Optimization Theory and Applications》1988,56(1):157-166
In this paper, we consider a particular approximation scheme which can be used to solve hereditary optimal control problems. These problems are characterized by variables with a time-delayed argumentx(t – ). In our approximation scheme, we first replace the variable with an augmented statey(t) x(t - ). The two-sided Laplace transform ofy(t) is a product of the Laplace transform ofx(t) and an exponential factor. This factor is approximated by a first-order Padé approximation, and a differential relation fory(t) can be found. The transformed problem, without any time-delayed argument, can then be solved using a gradient algorithm in the usual way. Four problems are solved to illustrate the validity and usefulness of this technique.This research was supported in part by the National Aeronautics and Space Administration under NASA Grant NCC-2-106. 相似文献
23.
High nuclearity paramagnetic, spin-coupled transition metal clusters and grids are fascinating chemists and physicists partly because of their structural beauty, and the challenge of creating them, but also because of their novel physical properties. Magnetic interactions between the spin centers are a primary focus. This review will examine a selection of Mn(II) polynuclear grids and clusters, with nuclearities in the range Mn4 to Mn9. Theoretical treatments of the magnetic properties are discussed, and approaches to solving the exchange problem for ‘large’ spin systems related to computational difficulties. A freely available software package (MAGMUN4.1) is presented as a means of dealing simply with spin-coupled clusters in general, and symmetry reduction methods are discussed briefly as a means of dealing with ‘large’ spin systems. 相似文献
24.
Environmental quality is still deteriorating in the EU and worldwide despite all the Directives and Regulations in this field
over the past 20 years. The European Community has devised a new approach to this problem with the introduction of the Eco-Management
and Audit Scheme Regulation. This Regulation provides industry with an opportunity to demonstrate that it can achieve continuous
improvement in its environmental performance through a voluntary scheme which is not based on the traditional command and
control mechanisms of Directives. This paper gives an overview of the steps involved in implementing the European Eco-Management
and Audit Scheme and the role of accreditation in supporting the scheme. 相似文献
25.
In this paper, we construct a general theory of a priori error estimates for scalar conservation laws by suitably modifying the original Kuznetsov approximation theory. As a first application of this general technique, we show that error estimates for conservation laws can be obtained without having to use explicitly any regularity properties of the approximate solution. Thus, we obtain optimal error estimates for the Engquist-Osher scheme without using the fact (i) that the solution is uniformly bounded, (ii) that the scheme is total variation diminishing, and (iii) that the discrete semigroup associated with the scheme has the -contraction property, which guarantees an upper bound for the modulus of continuity in time of the approximate solution.
26.
For the multidimensional heat equation in a parallelepiped, optimal error estimates inL
2(Q) are derived. The error is of the order of +¦h¦2 for any right-hand sidef L
2(Q) and any initial function
; for appropriate classes of less regularf andu
0, the error is of the order of ((+¦h¦2
), 1/2<1.Translated fromMatematicheskie Zametki, Vol. 60, No. 2, pp. 185–197, August, 1996. 相似文献
27.
Charles Weibel 《Proceedings of the American Mathematical Society》1996,124(6):1655-1662
Using hypercohomology, we can extend cyclic homology from algebras to all schemes over a ring . By `extend' we mean that the usual cyclic homology of any commutative algebra agrees with the cyclic homology of its corresponding affine scheme.
28.
On the modelling of solid state reactions.Synthesis of YAG 总被引:2,自引:0,他引:2
Feliksas?Ivanauskas Aivaras?Kareiva Bogdanas?LapcunEmail author 《Journal of mathematical chemistry》2005,37(4):365-376
There is a model of yttrium aluminium garnet (YAG) synthesis presented in this article. The developed model is based on nonlinear reaction–diffusion partial differential equations. The solution was carried out numerically using finite difference techniques. We got dependability curves for diffusion and reaction rates and offered possible method to localize values of diffusion and reaction rate constants precisely enough.AMS subject classification: 35K57, 65M06 相似文献
29.
Vinzenz Bachler 《Theoretical chemistry accounts》1997,96(4):223-242
A straightforward procedure is proposed for expanding a molecular orbital determinantal wave function into a set of determinantal
wave functions composed of atomic orbitals localized at the atoms of a molecule. By employing this method, atomic orbital
determinants and their weights can be derived for a molecule from the computed molecular-orbital wave function. The procedure
permits the interpretation of a molecular orbital determinantal wave function in terms of bonding schemes related to the classic
resonance structures used by organic chemists. By using the unrestricted molecular orbital determinant, bonding schemes and
their weights are obtained for butadiene, the butadiene radical cation and the acrylonitrile radical anion. Their dominant
bonding schemes are in accord with the relevant resonance structures for these molecules. For the butadiene radical cation
and the acrylonitrile anion they are shown to be compatible with the accepted mechanisms of the electrochemical coupling reactions
of butadiene and acrylonitrile.
Received: 7 August 1996 / Accepted: 18 March 1997 相似文献
30.
An asymptotic‐preserving (AP) scheme is efficient in solving multiscale problems where kinetic and hydrodynamic regimes coexist. In this article, we extend the BGK‐penalization‐based AP scheme, originally introduced by Filbet and Jin for the single species Boltzmann equation (Filbet and Jin, J Comput Phys 229 (2010) 7625–7648), to its multispecies counterpart. For the multispecies Boltzmann equation, the new difficulties arise due to: (1) the breaking down of the conservation laws for each species and (2) different convergence rates to equilibria for different species in disparate masses systems. To resolve these issues, we find a suitable penalty function—the local Maxwellian that is based on the mean velocity and mean temperature and justify various asymptotic properties of this method. This AP scheme does not contain any nonlinear nonlocal implicit solver, yet it can capture the fluid dynamic limit with time step and mesh size independent of the Knudsen number. Numerical examples demonstrate the correct asymptotic‐behavior of the scheme. © 2012 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2013 相似文献