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921.
922.
923.
We present a model of a new paramagnetic defect center which results from the interaction of atomic hydrogen with the MgO(1 0 0) surface. DFT calculations have been performed using periodic supercells and embedded cluster models where long-range polarization effects are included explicitly. The H atom promotes the creation of an oxygen vacancy (F center) by formation of the FS+(OH−) defect where an hydroxyl group is adsorbed near an electron trapped in an oxygen vacancy. This new center has some characteristics similar to those of the classical FS+ centers but a smaller formation energy; furthermore, being globally neutral, it can be treated also with supercell methods. 相似文献
924.
T. G. G. Maffeïs G. T. Owen C. Malag G. Martinelli M. K. Kennedy F. E. Kruis S. P. Wilks 《Surface science》2004,550(1-3):21-25
In this work, we report a scanning tunnelling spectroscopy (STS) study of 30 and 10 nm tin dioxide nanoparticles. The STS spectra give a surface band gap of 2.5 eV for both samples and show that the density of surface states in the band gap is around 6 times higher for the 30 nm particles than for the 10 nm particles. This provides direct experimental evidence for our theoretical model, which predicts a decrease in the surface state density as the particle size decreases, and partly accounts for the improved sensitivity of gas sensing devices fabricated with nanoparticles. 相似文献
925.
Simona Percec Ross Getty Will Marshall Gabriel Skidd Roger French 《Journal of polymer science. Part A, Polymer chemistry》2004,42(3):541-550
Oligomers consisting of aromatic building blocks separated by alkynyl units were synthesized by Sonogashira cross-coupling of aryl halides with terminal acetylenes. Strong electron acceptors such as F and CF3 and weak electron donors like CH3 were placed as substituents on one of the benzene rings. Acetyl-protected sulfhydryl groups were attached to one end of these molecules to promote their self-organization on gold surfaces. The electron-transport properties of such self-assembled monolayers (SAMs) are highly sensitive to the local order of the molecules in the solid state. Single crystals were analyzed by X-ray diffraction experiments that revealed structural details that could lead to a better understanding of the electron-transport properties. The unsymmetrical substitution of the aromatic rings by electron-active groups in the ortho-, meta-, or para positions resulted in changes of such molecular parameters as bonding and torsion angles and planarity. These parameters, in turn, can affect the angle of the molecular attachment to a gold substrate and the density of the resulting SAMs. Patterned SAMs of some of these molecules and comparison alkane thiols were obtained on gold by microcontact printing or flooding. The SAM thickness was determined by spectroscopic ellipsometry. Surface potential differences between adjacent SAMs or between SAMs and the gold substrate were measured by scanning surface potential microscopy under ambient conditions. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 541–550, 2004 相似文献
926.
Photos G. Hajigeorgiou 《Journal of Molecular Spectroscopy》2006,235(1):111-116
The exact closed-form expression for the vibrational-rotational eigenvalues of the Kratzer-Fues oscillator served as the starting point for a derivation of exact analytical expressions for the rotational constant Bυ, and the set Dυ to Sυ of centrifugal distortion constants up to 11th-order. The derivations employed the MAPLE symbolic algebra coprocessor. The expressions for Bυ to Sυ were then employed in the calculation of a set of constants for a Kratzer-Fues potential with specified dissociation energy and equilibrium internuclear separation for a hypothetical diatomic molecule with a reduced mass of unity. The tabulated constants serve as a benchmark against which the reliability of various existing or future numerical methods for the determination of rotational and centrifugal distortion constants may be assessed. The near-dissociation behaviour of the calculated constants was also examined and is useful in predicting the behaviour of such constants for real electronic states having pure ionic long-range form. 相似文献
927.
G.D. Roston M.S. Helmi 《Journal of Quantitative Spectroscopy & Radiative Transfer》2006,101(2):201-204
As the ground state potential curve is strongly related to spectral line shapes, the minumum position of the ground state potential is obtained from the experiemental absorption profile k(Δν, T) at high density of the radiating atoms. The temperature dependence of the absorption processes of Hg and Cd lines 253.65 and 326.1 nm, respectively perturbed by inert gases (Xe, Kr, Ar and Ne) had been carefully studied over a wide spectral range. Using the point of the maximum temperature dependence Δνm in each case, we are able to calculate the position of the ground state potential Rm using a simple formula. 相似文献
928.
The reordering of the multidimensional exponential quadratic operator in coordinate-momentum space (see X. Wang, C.H. Oh and L.C. Kwek (1998). J. Phys. A.: Math. Gen.
31:4329–4336) is applied to derive an explicit formulation of the solution to the multidimensional heat equation with quadratic external potential and random initial conditions. The solution to the multidimensional Burgers equation with quadratic external potential under Gaussian strongly dependent scenarios is also obtained via the Hopf-Cole transformation. The limiting distributions of scaling solutions to the multidimensional heat and Burgers equations with quadratic external potential are then obtained under such scenarios.
AMS Subject Classifications: 60G60, 60G15, 62M15, 60H15 相似文献
929.
Using methods of nonlinear functional analysis, we define the structure of an evolution operator equation of second order that can be formulated in direct variational terms. 相似文献
930.
C.‐Y. D. Lu 《中国化学会会志》2005,52(4):651-655
Based on electrokinetic equations, we calculate the dynamic response of the thin double layer of a charged surface. The double layer response acts as effective boundary conditions for the ion concentrations, flow field, and potential outside the double layer. The results can be used to further calculate the electrophoresis or the dielectric spectrum of the deformable charged suspensions. 相似文献