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51.
Interatomic distances in the transition state were estimated for the reactions of radical abstraction: H· + H2, H· + HCl, H· + CH4, N·H2 + NH3, HO· + H2O, HO2
· + HOOH, and C·H3 + SiH4. The calculation was performed by the quantum-chemical density functional method or coupled clusters method (QCH), as well as by the methods of intersecting parabolas (IPM) and Morse curves (IMM), using experimental data (activation energies and reaction enthalpies). The results of the latter two methods are close to the quantum-chemical calculation and differ only by the increment a: r(IPM or IMM) = a + r(QCH), where a = –4.5·10–12 m for IPM and a = +1.9·10–12 m for IMM. 相似文献
52.
Ioannis?Z.?EmirisEmail author Theodoros?G.?Nikitopoulos 《Journal of mathematical chemistry》2005,37(3):233-253
Three-dimensional molecular structure is fundamental in chemical function identification and computer-aided drug design. The enumeration of a small number of feasible conformations provides a rigorous way to determine the optimal or a few acceptable conformations. Our contribution concerns a heuristic enhancement of a method based on distance geometry, typically in relation with experiments of the NMR type. Distance geometry has been approached by different viewpoints; ours is expected to help in several subtasks arising in the process that determines 3D structure from distance information. More precisely, the input to our algorithm consists of a set of approximate distances of varying precision; some are specified by the covalent structure and others by Nuclear Magnetic Resonance (NMR) experiments (or X-ray crystallography which, however, requires crystallization). The output is a valid tertiary structure in a specified neighborhood of the input. Our approach should help in detecting outliers of the NMR experiments, and handles inputs with partial information. Moreover, our technique is able to bound the number of degrees of freedom of the conformation manifold. We have used numerical linear algebra algorithms for reasons of speed, and because they are well-implemented, fully documented and widely available. Our main tools include, besides distance matrices, structure-preserving matrix perturbations for minimizing singular values. Our MATLAB (or SCILAB) implementation is described and illustrated.AMS subject Classification: 92E10 Molecular structure, 92C40 Biochemistry, molecular biology, 65F15 Eigenvalues, eigenvectors, 15A18 Eigenvalues, singular values, and eigenvectors 相似文献
53.
The resistance distance r
ij
between two vertices v
i
and v
j
of a (connected, molecular) graph G is equal to the resistance between the respective two points of an electrical network, constructed so as to correspond to G, such that the resistance of any two adjacent points is unity. We show how the matrix elements r
ij
can be expressed in terms of the Laplacian eigenvalues and eigenvectors of G. In addition, we determine certain properties of the resistance matrix R=||r
ij
||.
AcknowledgementsThis research was supported by the Natural Science Foundation of China and Fujian Province, and by the Ministry of Sciences, Technologies and Development of Serbia, within Project no. 1389. The authors thank Douglas J. Klein (Galveston) for useful comments. 相似文献
54.
《Journal of Pure and Applied Algebra》2022,226(12):107144
We consider parametric optimization problems from an algebraic viewpoint. The idea is to find all of the critical points of an objective function thereby determining a global optimum. For generic parameters (data) in the objective function the number of critical points remains constant. This number is known as the algebraic degree of an optimization problem. In this article, we go further by considering the inverse problem of finding parameters of the objective function so it gives rise to critical points exhibiting a special structure. For example if the critical point is in the singular locus, has some symmetry, or satisfies some other algebraic property. Our main result is a theorem describing such parameters. 相似文献
55.
Extragradient and extrapolation methods with generalized Bregman distances for saddle point problems
《Operations Research Letters》2022,50(3):329-334
In this paper, we introduce two Bregman-type algorithmic frameworks to generalize the extragradient and extrapolation methods. With the help of relative Lipschitzness and the Bregman distance tool, the iteration properties of the proposed frameworks are analyzed. As applied to smooth convex-concave saddle point problems, our theory rediscovers the main results in Mokhtari et al. (2020) [14] for wider frameworks under weaker assumptions via a conceptually different approach. 相似文献
56.
令X=(n1,n2,…,nt),Y=(m1,m2,…,mt)是两个t维递减序列.如果对所有的j,1≤j≤t,都有∑i=1~j、ni≥∑i=1~j mi以及∑i=1~t ni=∑i=1~t mi,则称X可盖Y,记作X■Y.如果X≠Y,则记作X■Y.本文考虑联图G(n1,n2,…,nt;a)=(Kn1∪n2∪…∪Knt)∨Ka的谱半径,这里n1+n2+…+nt+a=n,(n1,n 相似文献
57.
58.
赵惠昌 《南京理工大学学报(自然科学版)》1998,22(6):489-491
该文以国外某舰炮弹药无线电近炸引信为例,分析研究了该无线电近炸引信炮口安全保险距离有关的参量,通过对火药燃烧时间和电路延迟时间的计算推出了几种不同情况下该无线电近炸引信炮口保险距离,分析计算方法具有普遍性。 相似文献
59.
在分析了基于层次分析法的群体决策方法的类型、评价准则后,提出了一种基于最小矩阵距离准则的群体决策方法。该方法应用一个矩阵空间上的距离公式,将求群体判断矩阵的问题看成为求与各个体判断矩阵的距离之和为最小的矩阵的问题,然后又进一步等价为目标规划问题。该方法比较直观可信,因而容易说服各评判者接受由该方法得到的群体判断矩阵。 相似文献
60.
基于商标图象库应用背景和具体特征,提出一种商标图象检索的多层次方法.图象预处理阶段采用人机交互方式下3种半自动方法提取商标图象各区域对象.检索首先采用字符串匹配方法和传统数据库查询技术,动态减少图象搜索范围;在图象区域规格化下,相继用最小约束矩和基于Hausdorf距离的相似性函数度量商标相似性程度,具有平移、旋转和尺度变换下的不变性和一定的抗噪声能力.实验结果表明,该方法有效和实用. 相似文献