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71.
XiaoMinSUN DaChengFENG ZhengTingCAI 《中国化学快报》2004,15(6):749-752
For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail. 相似文献
72.
The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations. 相似文献
73.
M. A. Efendiev J. Fuhrmann S. V. Zelik 《Mathematical Methods in the Applied Sciences》2004,27(8):907-930
For the Boussinesq approximation of the equations of coupled heat and fluid flow in a porous medium we show that the corresponding system of partial differential equations possesses a global attractor. We give lower and upper bounds of the Hausdorff dimension of the attractor depending on a physical parameter of the system, namely the Rayleigh number of the flow. Numerical experiments confirm the theoretical findings and raise new questions on the structure of the solutions of the system. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
74.
Jayanth R. Banavar Oscar Gonzalez John H. Maddocks Amos Maritan 《Journal of statistical physics》2003,110(1-2):35-50
Physical strands or sheets that can be modelled as curves or surfaces embedded in three dimensions are ubiquitous in nature, and are of fundamental importance in mathematics, physics, biology, and engineering. Often the physical interpretation dictates that self-avoidance should be enforced in the continuum model, i.e., finite energy configurations should not self-intersect. Current continuum models with self-avoidance frequently employ pairwise repulsive potentials, which are of necessity singular. Moreover the potentials do not have an intrinsic length scale appropriate for modelling the finite thickness of the physical systems. Here we develop a framework for modelling self-avoiding strands and sheets which avoids singularities, and which provides a way to introduce a thickness length scale. In our approach pairwise interaction potentials are replaced by many-body potentials involving three or more points, and the radii of certain associated circles or spheres. Self-interaction energies based on these many-body potentials can be used to describe the statistical mechanics of self-interacting strands and sheets of finite thickness. 相似文献
75.
The authors study the bifurcation problems of rough heteroclinic loop connecting three saddle points for the case β1 > 1, β2 > 1, β3 < 1 and β1β2β3 < 1. The existence, number, coexistence and incoexistence of 2-point-loop, 1-homoclinic orbit and 1-periodic orbit are studied. Meanwhile, the bifurcation surfaces and existence regions are given. 相似文献
76.
K. S. Birdi 《Colloid and polymer science》1997,275(6):561-566
The surface tension versus temperature data of homologous series of n-alkanes and n-alkenes is analyzed. Critical temperatures are shown to be predicted from these data, with a very high precision, after some
corrections are made. The corrections are shown to arise from the effect of the critical pressure on the extrapolated data
to surface tension approaching zero.
Received: 29 October 1996 Accepted: 13 December 1996 相似文献
77.
花丝内插物强化竖直管内凝结换热的实验研究 总被引:1,自引:1,他引:0
1前言大空隙率多孔体管内插物-绕花丝内插物,被认为是强化管内凝结换热的最有效途径之一[1].但以往的研究,由于实验雷诺数范围较小,蒸汽速度较低,要正确全面评价其性能尚显不够。本文在原有工作的基础上,进一步完善了实验系统,改进了测试手段,扩大了实验雷诺数范围,并测试了其阻力性能,对花丝内插物强化管内凝结换热进行了较深入全面的实验研究,以全面评价花丝内插物对管内凝结换热的强化效果。2实验系统本文实验系统如图1所示。实验段是一个竖直套管冷凝器,如图2所示.本试验研究蒸汽完全凝结时的传热。凝结水流量采用容积法计… 相似文献
78.
79.
B. Sadashive Gowda G.S.V.L. Narasimham M.V. Krishna Murthy 《International Journal of Heat and Fluid Flow》1997,18(6):613-624
In this paper, a mathematical model for forced-air precooling of spherical food products in bulk is developed. The foods are arranged in horizontal layers stacked one above the other to form a rectangular parallelepiped with a vertical gap in between the product layers. The foods are cooled by chilled air blown along the height of the package. The governing equations for the conduction heat transfer in the foods, simultaneous heat and mass transfer at the food-air interface and in the air stream are solved numerically using finite-difference methods. A comprehensive numerical study is performed by varying the process parameters over a wide range. Typical results showing the variation of moist air properties along the height of the package and the effect of each parameter on the process time are presented. The ranges of parameters for advantageous operation of the precooling system are identified. Correlations are obtained for the process time based on the product center and mass-averaged temperatures in terms of process parameters. 相似文献
80.
1引言大粘度(大r)和大系数(ss和sc)法是处理流动区域中障碍物的常用方法山。但当流动区域中障碍物数量较多时,宜采用空隙率来模拟障碍物,如模拟反应堆流动传热的商用程序COMMIX[’]。我们根据空隙率模拟的基本概念,针对采用交错网格的压力校正法,自行编制了多障碍物流动传热三维计算的全部源程序代码,应用于某核反应堆钠池流动传热的数值模拟,获得了比较合理的结果。2数学模型和数值方法2.1控制方程空隙率修整的质量、动量、能量及湍流动能与耗散率的守恒方程通式的三维柱坐标形式为其中中一1,。,。,。,T,k,。分别表… 相似文献