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61.
Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO2(111) support. Significant electron transfer from the Pt particle to the CeO2(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO2 surface is a main reason for the strong interaction of the Pt particle and CeO2(111) support. 相似文献
62.
This paper develops a mathematical model of the ring-spinning process that takes into account its non-stationary nature. A complex system of differential equations is obtained, which from a mathematical point of view constitutes a ‘free-boundary’ problem. Its solution involves definition of suitable boundary conditions related to the mechanical characteristics of the process and of the spinning machine itself. The boundary conditions which determine the solution are pointed out. A numerical solution of the system of differential equations can be obtained by the Finite-Segments method, as shown in an example. 相似文献
63.
The primary resource for quantum computation is Hilbert-space dimension. Whereas Hilbert space itself is an abstract construction, the number of dimensions available to a system is a physical quantity that requires physical resources. Avoiding a demand for an exponential amount of these resources places a fundamental constraint on the systems that are suitable for scalable quantum computation. To be scalable, the effective number of degrees of freedom in the computer must grow nearly linearly with the number of qubits in an equivalent qubit-based quantum computer. 相似文献
64.
The study of bed-load transport is of great significance both in theory and in practice. This paper discusses the saltation
of bed-load solid grains in flowing water. Experiments and theoretic analysis have been made by means of high-speed photographing
and advanced data processing technique with a combined method based on mechanical and statistical theories. It indicates that
the saltation is the main form of the bed-load transport under ordinary flowing conditions. In the meantime, taking successive
saltation as the model of bed-load transport, systematic analysis has been made with regard to the kinematic properties and
mechanism of saltation. The statistical analysis shows that the probability density functions of the relative height and length
of saltation are in conformity with Γ-type distribution, while the probability density functions of the relative velocities
of saltation are in conformity with the Gaussian distribution.
The project supported by National Natural Science Foundation of China 相似文献
65.
66.
Daniel T. Valentine 《国际流体数值方法杂志》1995,21(2):155-180
The disarrangement of a perturbed lattice of vortices was studied numerically. The basic state is an exponentially decaying, exact solution of the Navier-Stokes equations. Square arrays of vortices with even numbers of vortex cells along each side were perturbed and their evolution was investigated. Whether the energy in the perturbation grows somewhat before it decays or decays monotonically depends on the initial strength of the vortices of the basic state, the extent of lateral confinement and the structure of the perturbation. The critical condition for temporally local instability, i.e. the critical amplitude of the basic state that must be exceeded to allow energy transfer from the basic state to the perturbation, is discussed. In the strongly confined case of a square lattice of four vortices the appearance of enchancement of global rotation is the result of energy transfer from the basic state to a temporally local unstable mode. Energy is transferred from the basic state to larger-scaled structures (inverse cascade) only if the scales of the larger structures are inherently contained in the initial structure of the perturbation. The initial structure of the double array of vortices is not maintained except for a very special form of perturbation. The facts that large scales decay more slowly than small scales and that, when non-linearities are sufficiently strong, energy is transferred from one scale to another explain the differences in the disarrangement process for different initial strengths of the vortices of the basic state. The stronger vortices, i.e. the vortices perturbed in a manner that increases their strength, tend to dominate the weaker vortices. The pairing and subsequent merging (or capture) of vortices of like sense into larger-scale vortices are described in terms of peaks in the evolution of the square root of the palinstrophy divided by the enstrophy. 相似文献
67.
Summary The interceluster organization of a two-dimensional colloidal system undergoing diffusion-limited cluster-cluster aggregation
is considered. During this process the system evolves into a stationary, scaling state. In this state the organization arises
from effective intercluster repulsion due to the mutually exclusive depletion zones surrounding each cluster. It is shown
that in the scaling regime the relevant size of the depletion zones is determined by the separation between clusters, rather
than the cluster size.
Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copanello, Italy, July 4–8, 1994. 相似文献
68.
研究无原子布氏代数的计算复杂性 .得到了下面的新定理 :定理 1 无原子布氏代数理论Δ具有完全的量词消去法 ,也就是说每一个式子都Δ等价于一个开式子 .定理 2 无原子布氏代数的初等型Γ (x1,… ,xn)是由型内的不含量词的全体开式子所唯一决定 .定理 3 无原子布氏代数的一个长度为 n的语句的判断过程所消耗的 Turing时间和空间都是属于 2 2 cn指数级 . 相似文献
69.
J.-Q. Shen H.-Y. Zhu P. Chen 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,23(2):305-313
There exist a number of typical and interesting systems and/or models, which possess three-generator Lie-algebraic structure,
in atomic physics, quantum optics, nuclear physics and laser physics. The well-known fact that all simple 3-generator algebras
are either isomorphic to the algebra sl (2, C) or to one of its real forms enables us to treat these time-dependent quantum systems in a unified way. By making use of
both the Lewis-Riesenfeld invariant theory and the invariant-related unitary transformation formulation, the present paper
obtains exact solutions of the time-dependent Schr?dinger equations governing various three-generator Lie-algebraic quantum
systems. For some quantum systems whose time-dependent Hamiltonians have no quasialgebraic structures, it is shown that the exact solutions can also be obtained by working in a
sub-Hilbert-space corresponding to a particular eigenvalue of the conserved generator (i.e., the time-independent invariant that commutes with the time-dependent Hamiltonian). The topological property of geometric phase factors and its adiabatic limit in time-dependent systems is briefly
discussed.
Received 6 July 2002 / Received in final form 21 October 2002 Published online 11 February 2003 相似文献
70.
用经典力学和双波量子力学计算了氢原子的固有电偶极矩。双波量子理论算得的结果在经典极限下与经典力学的结果一致。普通量子力学对氢原子Stark效应中表现出来的电偶极矩难以做出很好的解释,因为一个波函数描述的是系综而不是单个粒子。经典力学和双波量子力学可描述单个粒子的行为,对永久电偶极矩的计算和解释显得自然而合理。 相似文献