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261.
The structural and dynamical properties of high-spin Ru2+ in aqueous solution have been theoretically studied using molecular dynamics (MD) simulations. The conventional MD simulation based on pair potentials gives the overestimated average first shell coordination number of 9, whereas the value of 5.9 was observed when the three-body corrected function was included. A combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to take into account the many-body effects on the hydration shell structure of Ru2+. The most important region, the first hydration shell, was treated by ab initio quantum mechanics at UHF level using the SBKJC VDZ ECP basis set for Ru2+ and the 6-31G∗ basis sets for water. An exact coordination number of 6 for the first hydration shell was obtained from the QM/MM simulation. The QM/MM simulation predicts the average Ru2+–O distance of 2.42 Å for the first hydration shell, whereas the values of 2.34 and 2.46 Å are resulted from the pair potentials without and with the three-body corrected simulations, respectively. Several other structural properties representing position and orientation of the solvate molecules were evaluated for describing the hydration shell structure of the Ru2+ ion in dilute aqueous solution. A mean residence time of 7.1 ps was obtained for water ligands residing in the second hydration shell. 相似文献
262.
Many aspects of the behavior of surfactants have not been well understood due to the coupling of many different mechanisms.
Computer simulation is, therefore, attractive in the sense that it can explore the effect of different mechanisms separately.
In this paper, the shapes, structures and sizes of sodium dodecylbenzenesulfonate (SDBS) micelles under different concentrations
in an oil/water mixture were studied via molecular dynamics (MD) simulations using a simplified atomistic model which basically
maintains the hydrophile and lipophile properties of the surfactant molecules. Above the critical micellar concentration (cmc),
surfactant molecules aggregate spontaneously to form a wide variety of assemblies, from spherical to rodlike, wormlike and
bilayer micelles. Changes in their ratios of the principle moments of inertia (g1/g3, g2/g3) indicated the transition of micelle shapes at different concentrations. The aggregation number of micelle is found to have
a power-law dependence on surfactant concentration. 相似文献
263.
A new utility for multipurpose analysis, SOLVERSTAT, taking advantage of the versatility of spreadsheets is here described. By means of this tool advanced statistical tests have introduced in Microsoft Excel Solver thus allowing regression diagnostic and discrimination between different models. The utility is here applied to the determination, by UV-Vis spectroscopy, of the stability constant for the uptake of molecular dioxygen by the 1:2 complex of Co(II) with N,N′-dimethylethylenediamine (dmen) in the aprotic solvent dimethylsulfoxide (dmso) at 298 K and in a medium adjusted to 0.1 mol dm−3 with Et4NClO4. The reliability of the model and parameters obtained are discussed and the results compared with those obtained by Dynafit, a different software package, and by independent voltammetric measurements. The validity of SOLVERSTAT has been also examined applying it to the discrimination between different models already discussed in the literature. 相似文献
264.
《Arabian Journal of Chemistry》2022,15(12):104330
The present study was carried out to design and synthesize a number of novel aromatic carboxamide derivatives of dehydroabietylamine. The preliminary antifungal assay indicated that most of title compounds displayed moderate to good antifungal activity toward the six fungal strains in vitro. Compounds 3i, 3q, 4b and 4d showed significant antifungal activity against Sclerotinia sclerotiorum, with EC50 values ranging from 0.067 ~ 0.393 mg/L. Compounds 3i, 4b and 4d also showed pronounced mycelial growth inhibition activities against B. cinerea and A. solani. Furthermore, in the in vivo assay, compound 4b exhibited brilliant protective activity against S. sclerotiorum-infected rape leaves. Meanwhile, the in vivo bioassay on tomato plants infected by B. cinerea showed that compound 3i and 4d displayed excellent protective activity at 200 mg/L, which were near to boscalid. Primary mechanistic study revealed that 4b could inhibit sclerotia formation as well as reduce the exopolysaccharide level. SEM and TEM analysis indicated that 4b possessed a strong ability to destroy the surface morphology of mycelia, cell structure and seriously interfere with the growth of the fungal pathogen. In addition, 4b exhibited good inhibitory activity (IC50 = 23.3 ± 1.6 μM) toward succinate dehydrogenase (SDH). Molecular modeling study confirmed the binding modes between compound 4b and SDH. The above antifungal results and fungicidal mechanism study revealed that this class of dehydroabietylamine derivatives could be potential SDH inhibitors and lead compounds for novel fungicides development. 相似文献
265.
Yoshisuke Ueda 《Journal of statistical physics》1979,20(2):181-196
This paper deals with turbulent or chaotic phenomena which occur in the system governed by Duffing's equation, a special type of two-dimensional periodic system. By using analog and digital computers, experiments are carried out with special reference to the change of attractors and of average power spectra of the random processes under the variation of the system parameters. On the basis of the experimental results, an outline of the random process is made clear. The results obtained in this paper will be applied to various physical problems and will also serve as material for the development of a proper mathematics of this phenomenon. 相似文献
266.
267.
268.
The numerical simulation of turbulence is one of the most challenging tasks in the field of the modern computational science. At present, the most advanced approach is the large eddy simulation (LES) technique wherein a formal separation between resolved (large) and unresolved (small) scales of the motion is in effect by means of a filtering operation applied onto the governing equations. However, LES requires very sophisticated numerical discretizations in terms of both accuracy and efficiency. Often, the modelling of the unresolved subgrid scale terms adds further computational complexities. This paper illustrates the suitability in using software packages for symbolic computation (in the present case, Maple© for helping in the production of subroutines for a new multidimensional, high‐order accurate finite volume‐based LES code. Specifically, it will be detailed how producing, rapidly and efficiently, the routines for computing convective, diffusive as well as subgrid scale modelling fluxes. It is particularly detailed how exploiting the package for differential calculus and linear algebra for the analytical integration of the flux polynomials over the finite volume faces. The structure of the LES code is illustrated, and an accuracy analysis of the local truncation errors is performed comparing the third‐order accurate multidimensional upwind and the classical second‐order centred reconstruction in the wavenumbers space. Then, some numerical results for the turbulent plane channel and some brief points concerning the parallelization issue are addressed. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
269.
Abstract Solid solutions Ca1-xGdxF2+x for 3 × 10?7≤ x ≤10?1 have been studied by electron paramagnetic resonance (EPR) and ionic thermal currents (ITC). The EPR experiments show the presence of two single-ion sites a cubic and a tetragonal Gd3+ center which co-exist with comparable abundances for intermediate impurity concentrations. The cubic center predominates at very low and high concentrations. Seven different relaxation processes have been identified from the ITC spectra and the variation of their intensity vs. x was measured. The absolute concentrations of the cubic and nn Gd3+ dipoles were calculated. The scavenging of interstitial fluorines by the neutral clusters explains both the abundance of cubic sites at high concentration and the variety of orientable clusters detected by ITC. 相似文献
270.
Application of DEM modified with enlarged particle model to simulation of bead motion in a bead mill
We applied the discrete element method (DEM) of simulation modified by an enlarged particle model to simulate bead motion in a large bead mill. The stainless-steel bead mill has inner diameter of 102 mm and mill length of 198 mm. The bead diameter and filling ratio were fixed respectively at 0.5 mm and 85%. The agitator rotational speed was changed from 1863 to 3261 rpm. The bead motion was monitored experimentally using a high-speed video camera through a transparent mill body. For the simulation, enlarged particle sizes were set as 3-6 mm in diameter. With the DEM modified by the enlarged particle model, the motion of enlarged particles in a mill was simulated.The velocity data of the simulated enlarged particles were compared with those obtained in the experiment. The simulated velocity of the enlarged particles depends on the virtual frictional coefficient in the DEM model. The optimized value of the virtual frictional coefficient can be determined by considering the accumulated mean value. Results show that the velocity of the enlarged particles simulated increases with an increase in the optimum virtual frictional coefficient, but the simulated velocity agrees well with that determined experimentally by optimizing the virtual frictional coefficient in the simulation. The computing time in the simulation decreases with increased particle size. 相似文献