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排序方式: 共有250条查询结果,搜索用时 15 毫秒
1.
许多物理现象可以在数学上描述为受曲率驱动的自由界面运动,例如薄膜和泡沫的演变、晶体生长,等等.这些薄膜和界面的运动常依赖于其表面曲率,从而可以用相应的曲率流来描述,其相关自由界面问题的数值计算和误差分析一直是计算数学领域中的难点.参数化有限元法是曲率流的一类有效计算方法,已经能够成功模拟一些曲面在几类基本的曲率流下的演化过程.本文重点讨论曲率流的参数化有限元逼近,它的产生、发展和当前的一些挑战. 相似文献
2.
Genetic algorithms (GA) were used to solve one of the multidimensional problems in computational chemistry, the optimization of force field parameters. The correlation between the composition of the GA, its parameters (p(c), p(m)) and the quality of the results were investigated. The composition was studied for all combinations of a Simple GA/Steady State GA with a Roulette Wheel/Tournament Selector using different values each for crossover (0.5, 0.7, 0.9) and mutation rates (0.01, 0.02, 0.05, 0.10, 0.20). The results show that the performance is strongly dependent on the GA scheme, where the Simple GA/Tournament Selector yields the best results. Two new MM3 parameters were introduced for rhenium compounds with coordination number four (204) and coordination number five (205), the formal oxidation states of rhenium ranging from +V to +VII. A manifold of parameters (Re-C, N, O, S) was obtained by using a diverse set of CSD structures. The advantage of the GA vs. UFF calculations is shown by comparison of several examples. The GA optimized parameters were able to reproduce the geometrical data of the X-ray structures. 相似文献
3.
We have conducted a high-level quantum chemistry study of the interactions of 1,2-dimethoxyethane (DME) with water for complexes representing both hydrophilic and hydrophobic hydration. It was found that our previous quantum chemistry-based force field for poly(ethylene oxide) (PEO) and its oligomers in aqueous solution did a poor job in describing the hydrophobic binding of water to the ether, consistent with our recent calculations of the excess free energy and entropy of hydration of DME. Our original force field was revised to more accurately reproduce the interaction of water with the carboneous portions of DME. Molecular dynamics simulations of aqueous DME solutions using the revised quantum chemistry-based potential yielded good agreement with experiment for excess free energy, enthalpy, and volume as well as excess solution viscosity and the self-diffusion of water. Comparison with our original potential revealed that the relatively hydrophobic ether-water interactions in the new potential strongly reduced the favorable excess free energy and enthalpy but have relatively little influence on the excess entropy for dilute DME solutions. Other properties of DME and PEO solutions including conformational populations and dynamics, solution viscosity, hydrogen bonding, water translational and rotational diffusion and neutron structure factor as a function of solution composition were found to be largely unchanged from those obtained using the original potential. 相似文献
4.
Peter Scharfenberg 《Theoretical chemistry accounts》1985,67(3):235-243
Bromine parameters are proposed, matching well the standard values of first and second row atoms, as introduced by Pople et al. This is shown by comparisons of geometries, configurations, conformations, and dipole moments, obtained with different approaches. The new parameter set was found in a very simple and efficient way that may also be useful for other tasks, e.g. in non-empirical calculations. 相似文献
5.
IMPACT MODEL RESOLUTION ON PAINLEVE’S PARADOX 总被引:1,自引:0,他引:1
Painlevé‘s paradox is one of the basic difficulties for solving LCP of dynamic systems subjected to unilateral constraints. A bi-nonlinear parameterized impact model, consistent with dynamic principles and experimental results, is established on the localized and quasi-static impact model theory. Numerical simulations are carried out on the dynamic motion of Painlevé‘s example. The results confirm ““““impact without collision““““ in the inconsistent states of the system. A ““““critical normal force““““ which brings an important effect on the future movement of the system in the indeterminate states is found. After the motion pattern for the impact process is obtained from numerical results, a rule of the velocity‘s jump that incorporates the tangential impact process is deduced by using an approximate impulse theory and the coefficient of restitution defined by Stronge. The results of the jump rule are quite precise if the system rigidity is big enough. 相似文献
6.
The lattice‐Boltzmann method is being applied to a diversity of fluid flow and heat transfer problems nowadays. Because of its microscale nature, strict attention should be paid when introducing macroscopic inputs to the model. One of the challenging issues dealing with macroscale and microscale treatment is the implementation of boundary conditions. In this regard constant‐temperature boundaries are frequently used in energy transfer problems. Such boundaries are simply modeled in Navier–Stokes based solvers, but they are not so harnessed in lattice‐Boltzmann models. One of the problems is that the calculated tangential heat flux is not zero along such boundaries in most of the previous models. In the present paper, a model has been developed, which has the capability of controlling tangential heat flux along the constant‐temperature boundaries. It aims to set the heat flux nearly zero along the boundary in midplane grid schemes. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
7.
8.
二硫化钼粘结固体润滑涂层的径向和切向微动损伤的比较研究 总被引:7,自引:6,他引:7
通过径向和切向微动试验考察了二硫化钼粘结固体润滑涂层的微动摩擦学特性 ,并利用扫描电子显微镜、能量色散谱和X射线光电子能谱等分析了两类微动损伤区的微观特征 .结果表明 :二硫化钼粘结固体润滑涂层具有良好的抗径向微动损伤性能 ;切向微动条件下无混合区存在 ,涂层损伤强烈依赖于位移幅值 ,并伴随MoS2 的氧化 ;径向微动损伤呈现切向微动部分滑移区的特征 相似文献
9.
关于复合式微动的研究 总被引:10,自引:5,他引:10
在新型径向微动试验装置上 ,改变试样的倾斜角度 ,实现了径向微动和切向微动的复合 .考察了 GCr15钢球 /2 0 91铝锂合金在倾斜 30°和 45°以及不同外加载荷条件下的复合微动损伤行为 ,并分析了其磨痕特征 相似文献
10.
A Global Solution to a
Two-dimensional Riemann Problem Involving Shocks as Free
Boundaries 总被引:4,自引:0,他引:4
YuxiZheng 《应用数学学报(英文版)》2003,19(4):559-572
We present a global solution to a Riemann problem for the pressure gradient system of equations.The Riemann problem has initially two shock waves and two contact discontinuities. The angle between the two shock waves is set initially to be close to 180 degrees. The solution has a shock wave that is usually regarded as a free boundary in the self-similar variable plane. Our main contribution in methodology is handling the tangential oblique derivative boundary values. 相似文献