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91.
92.
This paper focuses on coupling methods for hybrid Navier–Stokes/molecular dynamics (MD) simulations. The computational domain is split in a continuum flow region, where a finite‐volume discretisation of the Navier–Stokes equations is used, and one or more particle domains, where molecular level modelling of the flow is employed. The domains are defined with a partial overlap, in which the flow states are coupled through an exchange of the velocity components. For the steady flows considered, an under‐relaxed Newton iteration method is used to drive the coupled system to convergence. The main focus of the present work is on methods to impose nonperiodic boundary conditions on the particle domain(s). A particle forcing is applied in the direction normal to the particle domain boundary to impose the boundary normal velocity component. A novel aspect of the present work is the extension of this method to more general nonplanar particle domain boundaries. The main contribution of the paper is the development of a particle forcing method in the direction tangential to the domain boundary, which is based on the equivalent continuum‐flow boundary shear stresses along with an iterative forcing strength adjustment based on the extrapolated particle boundary velocity. Furthermore, an adaptation scheme is presented, which uses the finite‐volume flux residuals of the particle bin averaged velocity field as a truncation criterion for the iterative force‐update scheme. It is demonstrated that by comparing the residual reduction for the momentum equation in the nonhomogeneous directions during the molecular dynamics simulations with that for a homogeneous direction, the forcing iteration at which the statistical noise in the velocity field dominates the uncertainty in the forcing strength can be determined. At this point the iteration can be truncated. It is shown that with adaptive schemes of this type, the total number of MD evaluations required in a coupled Navier–Stokes/MD simulation can be reduced relative to a hybrid scheme with a fixed number of forcing‐strength updates. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
93.
The lattice‐Boltzmann method is being applied to a diversity of fluid flow and heat transfer problems nowadays. Because of its microscale nature, strict attention should be paid when introducing macroscopic inputs to the model. One of the challenging issues dealing with macroscale and microscale treatment is the implementation of boundary conditions. In this regard constant‐temperature boundaries are frequently used in energy transfer problems. Such boundaries are simply modeled in Navier–Stokes based solvers, but they are not so harnessed in lattice‐Boltzmann models. One of the problems is that the calculated tangential heat flux is not zero along such boundaries in most of the previous models. In the present paper, a model has been developed, which has the capability of controlling tangential heat flux along the constant‐temperature boundaries. It aims to set the heat flux nearly zero along the boundary in midplane grid schemes. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
94.
Surya Prakash Singh CH Pavan Kumar G. D. Sharma J. A. Mikroyannidis Manjeet Singh Rajnish Kurchania 《Journal of Polymer Science.Polymer Physics》2012,50(23):1612-1618
Power conversion efficiency (PCE) of phenylenevinylene‐based copolymer with BF2 azopyrrole complex (PB)/modified PC70BM, that is, CN‐PC70BM bulk heterojunction solar cells improves from 2.16 to 4.90% using a processing additive and drying condition. The results demonstrate that a processing additive and drying condition provides an effective means to control both the surface roughness and finer interpenetrating networks to enhance the exciton dissociation into free charge carriers, charge transportation, and collection. Taking into the account of simple device fabrication process without thermal annealing, the PCE of the polymer solar cell can further improved by chloronapthalene (CN) additive under the fast drying condition. The average carrier lifetimes extracted from the impedance spectra and found to correlate with measured PCEs. At short circuit conditions and illumination, the average charge carrier lifetime was found vary from 16.8 to 32 μs with power conversion efficiencies ranging from 3.0 to 4.9%. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012 相似文献
95.
Mohammad Mehdi Khodaei Davood Kordestani 《Phosphorus, sulfur, and silicon and the related elements》2013,188(11):2403-2405
Abstract Direct conversion of acylals to the corresponding bisulfites can be easily performed in the presence of bismuth (III) nitrate pentahydrate in ethanol at room temperature in good yields. 相似文献
96.
Ali Ramazani Ebrahim Ahmadi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(3):565-567
Magnesium hydrogen sulfate powder was found to catalyze stereoselective conversion of dialkyl 2-(imido-N-yl)-3-(triphenylphosphorany-lidene)butanedioates to electron-poor (Z)-N-vinylimides in solvent-free conditions at 95°C 1 h in high conversions. Microwave also was found to catalyze the same reactions in the presence of magnesium hydrogen sulfate powder in solvent-free conditions in 3 min. 相似文献
97.
Farhad Shirini Nader Ghaffari Khaligh Gholam Hossein Imanzadeh Parisa Ghods Ghasem-Abadi 《中国化学快报》2012,23(10):1145-1148
1,3-Dibromo-5,5-dimethylhydantoin,has been used as an efficient catalyst for the synthesis of 14-aryl-14H-dibenzo[a,j]xanthenes in the presence of kaolin.All reactions are performed in the absence of solvent in relatively short reaction times in good to high yields. 相似文献
98.
Eugene Kazantsev 《国际流体数值方法杂志》2011,65(10):1231-1259
A variational data assimilation technique applied to the identification of the optimal discretization of interpolation operators and derivatives in the nodes adjacent to the boundary of the domain is discussed in frames of the linear shallow water model. The advantage of controlling the discretization of operators near the boundary rather than boundary conditions is shown. Assimilating data that have been produced by the same model on a finer grid, in a model on a coarse grid, we have shown that optimal discretization allows us to correct such errors of the numerical scheme as under‐resolved boundary layer and wrong wave velocity. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
99.
100.
Nahid Shajari Ali Ramazani 《Phosphorus, sulfur, and silicon and the related elements》2013,188(9):1850-1857
Reaction of trialkylphosphite derivatives with indane-1,2,3-trione proceeds smoothly at room temperature to afford the corresponding heterocyclic pentavalent [P(V)] phosphorus compounds via an intermolecular [4+1] cycloaddition reaction in excellent yields under solvent-free conditions. We also used dimethylphosphite and diethylphosphite instead of trialkylphosphites in this reaction, but the corresponding pentavalent phosphorus compounds were not isolated, and in both cases phosphate derivatives were obtained. The structures of the products were deduced from their IR, 1H NMR, 13C NMR, and 31P NMR spectra, and mass spectrometry. 相似文献