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141.
Grimme S 《Journal of computational chemistry》2003,24(13):1529-1537
Based on a partitioning of the total correlation energy into contributions from parallel‐ and antiparallel‐spin pairs of electrons, a modified third‐order Møller–Plesset (MP) perturbation theory is developed. The method, termed SCS–MP3 (SCS for spin‐component‐scaled) continues previous work on an improved version of MP2 (S. Grimme, J Chem Phys 2003, 118, 9095). A benchmark set of 32 isogyric reaction energies, 11 atomization energies, and 11 stretched geometries is used to assess to performance of the model in comparison to the standard quantum chemical approaches MP2, MP3, and QCISD(T). It is found, that the new method performs significantly better than usual MP2/MP3 and even outperforms the more costly QCISD method. Opposite to the usual MP series, the SCS third‐order correction uniformly improves the results. Dramatic enhancements are especially observed for the more difficult atomization energies, some of the stretched geometries, and reaction and ionization energies involving transition metal compounds where the method seems to be competitive or even superior to the widely used density functional approaches. Further tests performed for other complex systems (biradicals, C20 isomers, transition states) demonstrate that the SCS–MP3 model yields often results of QCISD(T) accuracy. The uniformity with which the new approach improves for very different correlation problems indicates significant robustness, and suggests it as a valuable quantum chemical method of general use. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1529–1537, 2003 相似文献
142.
143.
This study describes the framework of the quantum mechanical (QM)/Monte Carlo (MC)/free‐energy perturbation (FEP) method, a FEP method based on MC simulations using quantum chemical calculations. Because a series of structures generated by interpolating internal coordinates between transition state and reactant did not produce smooth free‐energy profiles, we used structures from the intrinsic reaction coordinate calculations. This method was first applied to the Diels–Alder reaction between methyl vinyl ketone and cyclopentadiene and produced ΔG values of 20.1 and 21.4 kcal mol?1 in aqueous and methanol solutions, respectively. They are very consistent with the experimentally observed values. The other two applications were the free‐energy surfaces for the Cope elimination of N,N‐dimethyl‐3‐phenylbutan‐2‐amine oxide in aqueous, dimethyl sulfoxide, and tetrahydrofuran solutions, and the Kemp decarboxylation of 6‐hydroxybenzo‐isoxazole‐3‐carboxylic acid in aqueous, dimethyl sulfoxide, and CH3CN solutions. The calculated activation free energies differed by less than 1.8 kcal mol?1 from the experimental values for these reactions. Although we used droplet models for the QM/MC/FEP simulations, the calculated results for three reactions are very close to the experimental data. It was confirmed that most of the interactions between the solute and solvents can be described using small numbers of solvent molecules. This is because a few solvent molecules can produce large portions of the solute–solvent interaction energies at the reaction centers. When we confirmed the dependency on the droplet sizes of solvents, the QM/MC/FEP for a large droplet with 106 water molecules produced a ΔG value similar to the experimental values, as well as that for a small droplet with 34 molecules. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011 相似文献
144.
Dimethylsulfoxide (DMSO) kaolinite complexes of low-and high-defect kaolinites were studied by thermo-IR-spectroscopy analysis.
Samples were gradually heated up to 170°C, three hours at each temperature. After cooling to room temperature, they were pressed
into KBr disks and their spectra were recorded. From the spectra two types of complexes were identified. In the spectrum of
type I complex two bands were attributed to asymmetric and symmetric H-O-H stretching vibrations of intercalated water, bridging
between DMSO and the clay-O-planes. As a result of H-bonds between intercalated water molecules and the O-planes, Si-O vibrations
of the clay framework were perturbed, in the low-defect kaolinite more than in the high-defect. Type II complex was obtained
by the thermal escape of the intercalated water. Consequently, the H-O-H bands were absent from the spectrum of type II complex
and the Si-O bands were not perturbed. Type I complex was present up to 120°C whereas type II between 130 and 150°C. The presence
of intercalated DMSO was proved from the appearance of methyl bands. These bands decreased with temperature due to the thermal
evolution of DMSO but disappeared only in spectra of samples heated at 160°C. Intercalated DMSO was H-bonded to the inner-surface
hydroxyls and vibrations associated with this group were perturbed. Due to the thermal evolution of DMSO the intensities of
the perturbed bands decreased with the temperature. They disappeared at 160°C together with the methyl bands. 相似文献
145.
MoJiaqi 《高校应用数学学报(英文版)》2001,16(4):364-368
The singularly perturbed Robin boundary value problems for the semilinear elliptic equation are considered. Under suitable conditions and by using the fixed point theorem the existence ,uniqueness and asymptotic behavior of solution for the boundary value problems are studied. 相似文献
146.
环形截面螺旋管道内二次流动特性的研究 总被引:6,自引:0,他引:6
从曲线柱坐标系下的N-S方程出发,以曲率和挠率为小参数,采用摄动法求解了环形截面螺旋管道内的黏性流动,给出了完全二阶摄动解,结果表明:当挠率为零时,二次流表现为上下对称的四个涡;当挠率不为零,涡的对称性遭到破坏,二次涡的强度和个数受De数和环形截面内外径之比δ的影响,轴向速度最大值在De数较小时靠近管道的内侧,随着De数的增加,其最大值向外侧移动。 相似文献
147.
保守体系的微分方程可用Hamilton体系的方法描述,其特点是保辛。两个辛矩阵之和不能保辛,两个辛矩阵的乘积仍是辛矩阵。最常用的小参数摄动法用的是加法,因此对辛矩阵不能保辛。从保辛的角度,要用正则变换。本文针对非线性微分方程,运用自变量坐标变换,对原系统进行变换。由此推导出变换后系统的变分原理。引入Hamilton对偶变量,通过数学变换,得到变系数非线性方程。针对该方程,本文提出了保辛摄动算法。通过数值算例,对不同步长下,保辛摄动法、多尺度摄动法、龙格库塔法和精确解的结果做了比较。数值例题表明,对于非线性方程,本文提出的保辛摄动算法有良好的精度。在步长增大的情况下,保辛摄动保持了良好的稳定性。 相似文献
148.
Kh. Amara A. Tounsi A. Megueni E.A. Adda-Bedia 《Theoretical and Applied Fracture Mechanics》2006,45(1):72-78
A modified shear lag analysis, taking into account the notion of stress perturbation function, is employed to evaluate the effect of transverse cracks on the stiffness reduction in [±θn/90m]S angle-ply laminated composites. Effects of number of 90° layers and number of ±θ layers on the laminate stiffness have also been studied. The present results represent well the dependence of the degradation of mechanical properties on the fibre orientation angle of the outer layers, the number of cracked cross-ply layers and the number of uncracked outer ±θ layers in the laminate. 相似文献
149.
丁传炳 《中国惯性技术学报》2017,(4):544-549
为精确计算舰载武器的飞行状态参数,以弹体纵向运动过程为研究对象,推导了包含误差干扰源在内的纵向扰动运动学方程,利用"系数冻结法"及拉普拉斯变换得到解析解,拟合出弹体被动段纵向运动的气动参数公式,采用三坐标雷达测量量作为系统量测方程,从而对气动参数误差干扰源进行最优估计。计算结果表明:该算法可以使俯仰操纵力矩系数导数误差的精度稳定在±0.007(°)~(-1)范围内,阻力系数误差的精度趋于±0.025之间;升力系数误差基本稳定在±0.12之间;俯仰力矩系数对攻角的导数偏差精度稳定在±0.011(°)~(-1)之间;俯仰阻尼力矩系数误差的精度收敛于±0.009(°)~(-1)之间,且算法收敛速度快,可为重构高精度的弹道参数提供支撑。 相似文献
150.
Alexander F. Vakakis 《Nonlinear dynamics》1992,3(2):123-143
The fundamental and subharmonic resonances of a two degree-of-freedom oscillator with cubic stiffness nonlinearities and linear viscous damping are examined using a multiple-seales averaging analysis. The system is in a 1–1 internal resonance, i.e., it has two equal linearized eigenfrequencies, and it possesses nonlinear normal modes. For weak coupling stiffnesses the internal resonance gives rise to a Hamiltonian Pitchfork bifurcation of normal modes which in turn affects the topology of the fundamental and subharmonic resonance curves. It is shown that the number of resonance branches differs before and after the mode bifurcation, and that jump phenomena are possible between forced modes. Some of the steady state solutions were found to be very sensitive to damping: a whole branch of fundamental resonances was eliminated even for small amounts of viscous damping, and subharmonic steady state solutions were shifted by damping to higher frequencies. The analytical results are verified by a numerical integration of the equations of motion, and a discussion of the effects of the mode bifurcation on the dynamics of the system is given. 相似文献