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991.
通过使用含时量子波包方法,对HF分子该类型的布居转移动力学进行了研究. 提出双Σ型激光控制方案,用于控制布居从|v=16>能级向|v=0>能级进行转移. 该方案的第一步是将布居从|v=16>经过中间能级|v=11>向|v=7>转移,第二步是将布居从|v=7>经过中间能级|v=3>向|v=0>转移. 在每一个步骤中,三个振动能级在两束重叠的激光脉冲作用下形成一个Σ型的布居转移路径. 通过优化激光的强度、频率和延迟时间,得到了最大的布居转移效率. 计算并比较了正序脉冲和反序脉冲两种情况,在这两种情况下,布居都可以超过90%从|v=16>能级向|v=0>能级进行转移. 相似文献
992.
建立了被动多轴差分吸收光谱层析系统,实现烟羽气体的时空浓度分布测量,分别采用传统的同步迭代重建算法(SIRT)和改进的SIRT对测量数据进行了重建分析,克服了一些实际测试中不能获
取大量投影数据或投影分布不均匀、存在噪声的问题,精确地重建出大气痕量气体的二维空间分布.在不同的模型及评价指标下,通过数值模拟对两种重建算法的效果进行比较,改变改进的SIRT算法中的松弛因子,在5500次的迭代过程中,指标d从0.435降到了0.044,指标r从0.376降到了0.044,改进的SIRT算法具有更好的重建效果.外场重建试验中成功重建了大气痕量气体的二维空间. 相似文献
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Decoupled two‐grid finite element method for the time‐dependent natural convection problem I: Spatial discretization
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Tong Zhang JinYun Yuan ZhiYong Si 《Numerical Methods for Partial Differential Equations》2015,31(6):2135-2168
In this article, a decoupled two grid finite element method (FEM) is proposed and analyzed for the nonsteady natural convection problem using the coarse grid numerical solutions to decouple the nonlinear coupled terms, and the corresponding optimal error estimates are derived. Compared with the standard Galerkin FEM and the usual two‐grid FEM, our algorithm not only keeps good accuracy but also saves a lot of computational cost. Some numerical examples are provided to verify the performances of the decoupled two‐grid FEM. Both theoretical analysis and numerical experiments show the efficiency and effectiveness of the decoupled two‐grid FEM for the nonsteady natural convection problem. © 2015 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 2135–2168, 2015 相似文献
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FuXiang Li ZhaoFu Fei Jing Han Jia Wei 《Numerical Methods for Partial Differential Equations》2015,31(4):1251-1264
In this article, an iterative method for the approximate solution of a class of Burgers' equation is obtained in reproducing kernel space . It is proved the approximation converges uniformly to the exact solution u(x, t) for any initial function under trivial conditions, the derivatives of are also convergent to the derivatives of u(x, t), and the approximate solution is the best approximation under the system © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 1251–1264, 2015 相似文献
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999.
Piao He Jian‐Guo Zhang Li‐Na Feng Kun Wang Tong‐Lai Zhang Shao‐Wen Zhang 《Journal of Physical Organic Chemistry》2015,28(6):423-427
1,5‐Daminotetrazole (DAT) is of much interest because of the practical significance and the diversity of characteristics. The study on the decomposition pathway and the kinetics of DAT has been performed based on the quantum chemistry theory. The minimum energy path (MEP) calculation has shown that NH2N3 and NH2CN are the initially detected products of DAT. And the structures of reactant, products and transition state were optimized with MP2 methods using 6‐311G** basis sets, and the energies were refined using CCSD(T)/6‐311G** levels of theory. The calculated rate constants were obtained using the conventional transition‐state theory (TST) and the canonical variational transition‐state theory (CVT) methods. The calculation results indicated that the energy barrier of decomposition reaction is 47.98 kcal mol?1 and the variational effect is small. In addition, the rate constants and the Arrhenius experience formula of DAT decomposition have been obtained between 200 and 2500 K temperature regions. The fitted three‐parameter expressions calculated using the TST and CVT methods are (TST) and (CVT). This work may provide the theoretical support for further experimental synthesis and testing. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
1000.
Yaping Tao Ligang Han Xiaofeng Li Yunxia Han Zhaojun Liu 《Journal of Physical Organic Chemistry》2015,28(11):703-711
The Fourier transform infrared spectroscopy and Fourier transform Raman spectra of phenylacetyl chloride were recorded and analyzed in the range 3500–400 and 3500–200 cm?1 at room temperature, respectively. In order to obtain the structural information and conformational stabilities, a potential energy surface scan for internal rotation was carried out at the B3LYP/6‐31G(d) level. The potential energy surface reveals that the title compound has two minimal conformers (A and B). The optimized geometries, structural parameters, stabilities, energies, thermodynamic parameters, vibrational wavenumbers, infrared intensities, and Raman activities for the two conformers (A and B) have been obtained by employing B3LYP and MP2 calculations with 6‐311++G (d, p) basis sets. The conformational energy difference between A and B is very small, indicating that the B conformer coexists with the A conformer. The detailed vibrational assignments of vibrational spectra of each conformer have been made on the basis of the potential energy distributions analysis. The highest occupied molecular orbital –lowest unoccupied molecular orbital energy gap and molecular electrostatic potential of the two conformers have been also calculated for comparison of their chemical activities. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献