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91.
Xin Feng Kelin Xia Zhan Chen Yiying Tong Guo‐Wei Wei 《Journal of computational chemistry》2013,34(24):2100-2120
Geometric modeling of biomolecules plays an essential role in the conceptualization of biolmolecular structure, function, dynamics, and transport. Qualitatively, geometric modeling offers a basis for molecular visualization, which is crucial for the understanding of molecular structure and interactions. Quantitatively, geometric modeling bridges the gap between molecular information, such as that from X‐ray, NMR, and cryo‐electron microscopy, and theoretical/mathematical models, such as molecular dynamics, the Poisson–Boltzmann equation, and the Nernst–Planck equation. In this work, we present a family of variational multiscale geometric models for macromolecular systems. Our models are able to combine multiresolution geometric modeling with multiscale electrostatic modeling in a unified variational framework. We discuss a suite of techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger's functionals. Emphasis is given to the multiresolution representations of biomolecules and the associated multiscale electrostatic analyses as well as multiresolution curvature characterizations. The resulting fine resolution representations of a biomolecular system enable the detailed analysis of solvent–solute interaction, and ion channel dynamics, whereas our coarse resolution representations highlight the compatibility of protein‐ligand bindings and possibility of protein–protein interactions. © 2013 Wiley Periodicals, Inc. 相似文献
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The NMR spin–spin scalar coupling constants (JHH's) of closely contacting, but non-bonded hydrogen atoms in a series of highly strained molecules (including a new in,in-cyclophane made specifically for this study) have been examined both experimentally and computationally. The experimental JHH's are invariably quite small (0.1–0.6 Hz), but common DFT methods with modest basis sets nearly always overestimate these values, by factors of 10–30, and even with quite large basis sets (up to cc-pVQZ) the JHH's of two of the molecules are overestimated by a factor of 10 or more. Possible reasons for these discrepancies are discussed. 相似文献
94.
介绍了利用曲率定理计算富勒烯结构的方法,证明了富勒烯结构中五元环数恒为12,与传统的欧拉定理法进行了对比,凸显了曲率定理法在研究多面体结构时直观形象的特点,强调了数学方法对解决化学问题和认识化学模型的重要性。 相似文献
95.
在Demons算法的基础上, 将扩散过程看作图像配准, 建立一种新的基于图像配准的Demons 去噪模型. 实验表明, 该模型去噪效果优于经典的Perona-Malik模型, 排除了模型的病态性. 考虑到新模型在图像去噪过程中仅靠梯度信息表示图像的局部特征还不完善, 故将水平集曲率作为控制图像结构的驱动力因素引入到此模型中, 提出了一种新的梯度和曲率双重驱动力的图像去噪模型. 分析和仿真结果表明, 两种新模型都可有效抑制噪声, 清晰度也有明显的提高, 其中双重驱动力的图像去噪模型去噪效果更具优越性. 相似文献
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In crystal optics and quantum electrodynamics in gravitational vacua, the propagation of light is not described by a metric, but an area metric geometry. In this article, this prompts us to study conditions for linear electrodynamics on area metric manifolds to be well-posed. This includes an identification of the timelike future cones and their duals associated to an area metric geometry, and thus paves the ground for a discussion of the related local and global causal structures in standard fashion. In order to provide simple algebraic criteria for an area metric manifold to present a consistent spacetime structure, we develop a complete algebraic classification of area metric tensors up to general transformations of frame. This classification, valuable in its own right, is then employed to prove a theorem excluding the majority of algebraic classes of area metrics as viable spacetimes. Physically, these results classify and drastically restrict the viable constitutive tensors of non-dissipative linear optical media. 相似文献
98.
计算机光学元件是纯相位元件,能够产生任意形状的波面分布,但存在着加工工艺过于复杂的缺点。目前出现了用数字化元件实现计算机光学元件的方法,在这些方法中经常要面临黑栅效应的干扰。利用傅里叶光学理论研究了黑栅效应对具体元件的影响程度,找出了影响黑栅效应强弱的因素,并用MATLAB软件进行了模拟。模拟结果表明:减小黑栅的宽度可使光能量向接收屏中央集中,有效降低黑栅效应的干扰。 相似文献
99.
Let s : S2 → G(2, 5) be a linearly full totally unramified pseudo-holomorphic curve with constant Gaussian curvature K in a complex Grassmann manifold G(2, 5). It is prove that K is either 1 4 1 or 4/5 if s is non-±holomorphic. Furthermore, K = 1/3 if and only if s is totally real. We also prove that the Gaussian curvature K is either 1 or -4/3 if s is a non-degenerate holomorphic curve under some conditions. 相似文献
100.