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1.
玻尔兹曼方程作为空气动理学中最基本的方程之一,是连接微观牛顿力学和宏观连续介质力学的重要桥梁.该方程描述了一个由大量粒子组成的复杂系统的非平衡态时间演化:除了基本的输运项,其最重要的特性是粒子间的相互碰撞由一个高维,非局部且非线性的积分算子来描述,从而给玻尔兹曼方程的数值求解带来非常大的挑战.在过去的二十年间,基于傅里叶级数的谱方法成为了数值求解玻尔兹曼方程的一种很受欢迎且有效的确定性算法.这主要归功于谱方法的高精度及它可以被快速傅里叶变换加速的特质.本文将回顾玻尔兹曼方程的傅里叶谱方法,具体包括方法的导出,稳定性和收敛性分析,快速算法,以及在一大类基于碰撞的空气动理学方程中的推广. 相似文献
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Dennis Weidener Kawarpal Singh Bernhard Blümich 《Magnetic resonance in chemistry : MRC》2019,57(10):852-860
For optimization and control of pharmaceutically and industrially important reactions, chemical information is required in real time. Instrument size, handling, and operation costs are important criteria to be considered when choosing a suitable analytical method apart from sensitivity and resolution. This present study explores the use of a robust and compact nuclear magnetic resonance (NMR) spectrometer to monitor the stereo-selective formation of α-fluoro-α,β-unsaturated esters from α-fluoro-β-keto esters via deprotonation and deacylation in real time. These compounds are precursors of various pharmaceutically active substances. The real-time study revealed the deprotonation and deacylation steps of the reaction. The reaction was studied at temperatures ranging from 293 to 333 K by interleaved one-dimensional 1H and 19F and two-dimensional 1H–1H COSY experiments. The kinetic rate constants were evaluated using a pseudo first-order kinetic model. The activation energies for the deprotonation and deacylation steps were determined to 28 ± 2 and 63.5 ± 8 kJ/mol, respectively. This showed that the deprotonation step is fast compared with the deacylation step and that the deacylation step determines the rate of the overall reaction. The reaction was repeated three times at 293 K to monitor the repeatability and stability of the system. The compact NMR spectrometer provided detailed information on the mechanism and kinetics of the reaction, which is essential for optimizing the synthetic routes for stepwise syntheses of pharmaceutically active substances. 相似文献
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Tatiana Monaretto Andre Souza Tiago Bueno Moraes Victor Bertucci-Neto Corinne Rondeau-Mouro Luiz Alberto Colnago 《Magnetic resonance in chemistry : MRC》2019,57(9):616-625
The traditional way to enhance signal-to-noise ratio (SNR) of nuclear magnetic resonance (NMR) signals is to increase the number of scans. However, this procedure increases the measuring time that can be prohibitive for some applications. Therefore, we have tested the use of several post-acquisition digital filters to enhance SNR up to one order of magnitude in time domain NMR (TD-NMR) relaxation measurements. The procedures were studied using continuous wave free precession (CWFP-T1) signals, acquired with very low flip angles that contain six times more noise than the Carr–Purcell–Meiboom–Gill (CPMG) signal of the same sample and experimental time. Linear (LI) and logarithmic (LO) data compression, low-pass infinity impulse response (LP), Savitzky–Golay (SG), and wavelet transform (WA) post-acquisition filters enhanced the SNR of the CWFP-T1 signals by at least six times. The best filters were LO, SG, and WA that have high enhancement in SNR without significant distortions in the ILT relaxation distribution data. Therefore, it was demonstrated that these post-acquisition digital filters could be a useful way to denoise CWFP-T1, as well as CPMG noisy signals, and consequently reducing the experimental time. It was also demonstrated that filtered CWFP-T1 method has the potential to be a rapid and nondestructive method to measure fat content in beef and certainly in other meat samples. 相似文献
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Xuan Thinh Duong Irina Holmes Ji Li Brett D. Wick Dongyong Yang 《Journal of Functional Analysis》2019,276(4):1007-1060
In this paper we establish the characterization of the weighted BMO via two weight commutators in the settings of the Neumann Laplacian on the upper half space and the reflection Neumann Laplacian on with respect to the weights associated to and respectively. This in turn yields a weak factorization for the corresponding weighted Hardy spaces, where in particular, the weighted class associated to is strictly larger than the Muckenhoupt weighted class and contains non-doubling weights. In our study, we also make contributions to the classical Muckenhoupt–Wheeden weighted Hardy space (BMO space respectively) by showing that it can be characterized via the area function (Carleson measure respectively) involving the semigroup generated by the Laplacian on and that the duality of these weighted Hardy and BMO spaces holds for Muckenhoupt weights with while the previously known related results cover only . We also point out that this two weight commutator theorem might not be true in the setting of general operators L, and in particular we show that it is not true when L is the Dirichlet Laplacian on . 相似文献
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The one-dimensional nonlinear dynamical wave interactions in a system of quasineutral two-fluid plasma in a constant magnetic field are investigated.The existence of the travelling wave solutions is discussed.The modulation stability of linear waves and the modulation instability of weakly nonlinear waves are presented.Both suggest that the Korteweg-de Vries(KdV) system is modulationally stable.Besides,the wave interactions including the periodic wave interaction and the solitary wave interaction are captured and presented.It is shown that these interacting waves alternately exchange their energy during propagation.The Fourier spectrum analysis is used to depict the energy transformation between the primary and harmonic waves.It is known that the wave interactions in magnetized plasma play an important role in various processes of heating and energy transportation in space and astrophysical plasma.However,few researchers have considered such magnetohydrodynamic(MHD) wave interactions in plasma.It is expected that this work can provide additional insight into understanding of behaviors of MHD wave interactions. 相似文献
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利用具有同步辐射源的反射式飞行时间质谱仪,研究甲基环己烷的真空紫外光电离和光解离. 观测到母体离子C7H14+和碎片离子C7H13+,C6H11+,C6H10+,C5H10+,C5H9+,C4H8+,C4H7+和C3H5+的光电离效率曲线. 测定甲基环己烷的电离能为9.80±0.03 eV,通过光电离效率曲线确定其碎片离子的出现势. 在B3LYP/6-31G(d)水平上对过渡态、中间体和产物离子的优化结构进行表征,并使用G3B3方法计算其能量. 提出主要碎片离子的形成通道. 分子内氢迁移和碳开环是甲基环己烷裂解途径中最重要的过程. 相似文献