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1.
Thomas Marmin Prof. Yves L. Dory 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(27):6707-6711
Cyclohexane and cyclotri-β-alanyl have been used as scaffolds for the design of new C3-symmetric rings incorporating conjugated alkenes and dienes. All three C3-symmetric lactams share the same triangular shape and their crystal system is trigonal. They all belong to the R3 space group, R3m, R3 and R3c, for the increasingly large 12-, 18- and 24-membered rigid rings, respectively. All lactams stack on top of each other, through H-bonds and van der Waals noncovalent interactions, leading to endless supramolecular cylinders and tubes. The largest member of the family leads to tubes, the central pores of which is wide enough to let water in. A common feature of all the lactams is their very large dipole, of around 9 D, according to DFT calculations. Surprisingly, all the resulting cylinders and tubes pack side by side in the crystals, with all the dipoles pointing to the same direction. As a result, all three crystals are anisotropic and appear to be the first members of a new kind of highly polar crystals. 相似文献
2.
3.
对于超细长弹性杆静力学的Kirchhoff方程,用动力学的概念和方法研究其常值特解 和稳定性问题.计算了Kirchhoff方程相对固定坐标系、截面主轴坐标系以及中心线Frenet 坐标系的常值特解,进行了Kirchhoff动力学比拟,用一次近似理论分别讨论了它们的Lyapu nov稳定性,导出了若干稳定性判据,并在参数平面上绘出了稳定域.
关键词:
超细长弹性杆
Kirchhoff方程
常值特解
Lyapunov稳定性 相似文献
4.
梯度棒折射率分布系数的计算和验证 总被引:1,自引:0,他引:1
本文推导了用离子交换法制作的径向折射率梯度棒的g,h_4和h_6与材料特性相联系的计算公式。根据测定的材料参数,并用本文公式算出的g值与用成像法测得的g值相比较,其结果基本相符。 相似文献
5.
Quantitative H–Al distances in acid sites of two zeolites with MFI and IFR framework topology were obtained by numerical simulation of 1H{27Al} rotational echo adiabatic passage double resonance (REAPDOR) experiments. A 27Al offset-dependent data set yields for each resolved 1H NMR line a corresponding nuclear electric quadrupole coupling constant of the neighboring 27Al site. This information is used for analyzing a second data set for on-resonance irradiation, where the dipolar evolution time (number of rotor cycles) was varied, to yield the 1H–27Al dipolar coupling constant. Numerical simulations indicate that the REAPDOR method does not depend significantly on the polar angles, defining the orientation of the electric field gradient tensor of 27Al with respect to the Al–H dipolar vector. In contrast, the transfer of populations in double resonance sequence is sensitive to these angles, and it can be thus used to measure them. 相似文献
6.
根据广义Laguerre多项式的数学性质,导出了较为简单的三维各向同性谐振子径向矩阵元的普遍公式,并在这基础上计算了一些重要特殊情形的径向矩阵元: 矢径r整数次幂的平均值,电偶极跃迁矩阵元和电四极跃迁矩阵元.
关键词:
三维各向同性谐振子
径向矩阵元
广义Laguerre多项式
偶极跃迁
四极跃迁 相似文献
7.
Arabinda Mallick 《Journal of luminescence》2006,118(2):165-172
Solvatochromic effects on the fluorescence behavior of 7-hydroxy-4-methyl-8-(4′-methyl-piperazine-1′ yl)methylcoumarin (HMMC) was studied in different solvents. The fluorescence of HMMC was found to be highly sensitive to both the polarity and the protic character of the solvent. Exploiting the polarity-sensitive fluorescence property of HMMC, its excited-state dipole moment has been determined. Fluorescence (Förster) resonance energy transfer (FRET) process from HMMC to a potent bioactive molecule 3-acetyl-4-oxo-6,7-dihydro-12 H indolo-[2,3-a] quinolizine (AODIQ) was studied. From the determined KSV and R0 values, it is argued that a long-range dipole-dipole interaction is operating for the energy transfer mechanism. The energy transfer efficiency (E) and the distance between the acceptor and the donor (r0) have been determined. 相似文献
8.
Alignment of photon-induced L3 vacancies is studied in rare earth and highZ elements at energies of experimental interest, near thresholds to 60 keV, under nonrelativistic dipole approximation. Numerical
calculations of the matrix element are undertaken to produce theoretical data for comparison with the experimental findings.
The A2 values being s>0.1 at photoelectron energies <20 keV are certainly higher than 5–8% uncertainties quoted in experimental
results. Present findings are from a very basic model, hydrogen-like and can further be treated as reference to observe the
impact of screening, relativistic, multipole and retardation corrections to the model 相似文献
9.
Elastic rod models provide a means to interpret single molecule DNA experiments as well as predict DNA behavior under physiological conditions. Here we use an elastic rod model to predict the stability boundary (critical torque vs. applied tension) for single molecule DNA experiments in which the molecule is subjected to applied tension and twist. We discuss the shortcomings of the usual isotropic rod model. We then derive a consistent non-linear material law from the general representation for a hemitropic (chiral) rod. Finally, we present results of a standard bifurcation analysis predicting the stability boundary. We find results from the non-linear hemitropic rod to match the data closely. 相似文献
10.