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1.
Prof. Dr. Peter Hess 《Chemphyschem》2022,23(6):e202100880
In the periodic table the position of each atom follows the ‘aufbau’ principle of the individual electron shells. The resulting intrinsic periodicity of atomic properties determines the overall behavior of atoms in two-dimensional (2D) bonding and structure formation. Insight into the type and strength of bonding is the key in the discovery of innovative 2D materials. The primary features of 2D bonding and the ensuing monolayer structures of the main-group II–VI elements result from the number of valence electrons and the change of atom size, which determine the type of hybridization. The results reveal the tight connection between strength of bonding and bond length in 2D networks. The predictive power of the periodic table reveals general rules of bonding, the bonding-structure relationship, and allows an assessment of published data of 2D materials. 相似文献
2.
为了让临床医生更方便地使用M eta分析方法,我们根据四格表数据特点,提出了一种基于固定效应模型的简明方法。该方法简单而容易操作,且统计结果与原方法完全等价,在循证医学领域很有推广价值。 相似文献
3.
本文研究并揭示了L_(2~a)(2~(2~a-1))型正交表行(列)间的递推规律,提出了一种泛函梯度数值计算的新方法——正交试验法,该方法在计算速度和精度上优于直接梯度法;在通用性及节省内存方面优于伴随算子法。 相似文献
4.
本文根据汉寿县1960─1988年洪涝灾害资料,应用加权列联表分析法,与前期气候因子建立洪涝趋势预测模式。最后对1989─1990年洪涝试报,取得了满意的效果。 相似文献
5.
系统动力学模型结构分析中表函数的改进方法 总被引:4,自引:0,他引:4
分析了非线性系统动力学(SD)模型中表函数环节的传统表示方法,指出该方法对于进行SD模型的结构分析所造成的障碍,并提出了用牛顿插值的承袭性算法来改进表函数环节的表示方法的思路.接着分别介绍了用差商和差分牛顿插值法改进表函数的过程.最后,通过一个实例说明了表函数改进的方法,并展示了以此为基础进行结构分析的思路. 相似文献
6.
Guido Consonni Piero Veronese Eduardo Gutirrez-Pea 《Journal of multivariate analysis》2004,88(2):335-364
Reference analysis is one of the most successful general methods to derive noninformative prior distributions. In practice, however, reference priors are often difficult to obtain. Recently developed theory for conditionally reducible natural exponential families identifies an attractive reparameterization which allows one, among other things, to construct an enriched conjugate prior. In this paper, under the assumption that the variance function is simple quadratic, the order-invariant group reference prior for the above parameter is found. Furthermore, group reference priors for the mean- and natural parameter of the families are obtained. A brief discussion of the frequentist coverage properties is also presented. The theory is illustrated for the multinomial and negative-multinomial family. Posterior computations are especially straightforward due to the fact that the resulting reference distributions belong to the corresponding enriched conjugate family. A substantive application of the theory relates to the construction of reference priors for the Bayesian analysis of two-way contingency tables with respect to two alternative parameterizations. 相似文献
7.
M. R. Darafsheh Y. Farjami A. R. Ashrafi M. Hamadanian 《Journal of mathematical chemistry》2007,41(3):315-326
The non-rigid molecule group theory (NRG) in which the dynamical symmetry operations are defined as physical operations is
a new field in chemistry. Smeyers and Villa computed the r-NRG of the triple equivalent methyl rotation in pyramidal trimethylamine
with inversion and proved that the r-NRG of this molecule is a group of order 648, containing a subgroup of order 324 without
inversions (see J. Math. Chem. 28(4) (2000) 377–388). In this work, a computational method is described, by means of which it is possible to calculate the
symmetry group of molecules. We study the full non-rigid group (f-NRG) of Sponge and Pina molecules with C
2 and C
i point groups, respectively. It proved that these are groups of order 162 and 13122 with 54 and 3240 conjugacy classes, respectively.
The character tables of these groups are also computed. 相似文献
8.
本文提出一个以(10~(△pe)-1)~(-1)对△pe表示的离子选择电极一次加入标准法结果处理数值表。该表简单明了,不含电极斜率因素,适用于具有各种斜率的电极和不同价态离子的测定。 相似文献
9.
Guillermo Restrepo Eugenio J. Llanos Héber Mesa 《Journal of mathematical chemistry》2006,39(2):401-416
We carried out a mathematical study of 72 chemical elements taking advantage of the chemotopological method. We selected 128
properties to define the elements (physico-chemical, geochemical and chemical properties). Then, we looked for correlated
properties and we reduced the number of them to 90. In this way we defined each element as a 90-tuple. Afterwards, we applied
principal component analysis and cluster analysis (4 similarity functions and 5 grouping methodologies). Then, we calculated
a consensus tree for the 20 dendrograms generated by the CA. Afterwards, we extracted the similarity relationships from the
consensus tree and built up a basis for a topology on the set of chemical elements. Finally, we calculated some topological
properties (closures, derived sets, boundaries, interiors and exteriors) of several subsets of chemical elements. We found
that alkali metals, alkaline earth metals and noble gases appear not related to the rest of the elements. Also, we found that
the boundary of non-metals are the semimetals with a stair-shape on the periodic table 相似文献
10.
The graphical unitary group approach has been applied in an efficient implementation of a general multireference configuration interaction (MRCI) method for use with small active molecular orbital spaces in a semiempirical framework. Gradients can be computed analytically for molecular orbitals from a closed-shell or a half-electron open-shell Hartree-Fock calculation. CPU times for single point energy and gradient calculations are reported. The code allows MRCI geometry optimizations of large molecules, as illustrated for the singlet ground state and the four lowest triplet states of fullerene C(76). 相似文献