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41.
硫脲在酸性溶液中的表面增强拉曼光谱 总被引:1,自引:0,他引:1
本文在电镀沉积的银衬底上,研究了硫脲分子在酸性溶液中的表面增强拉曼散射。结果表明,硫脲分子是通过硫原子倾斜着吸附在银表面;当溶液中的HCl浓度增加时,在银表面吸附的硫脲分子面更加偏离银表面的法线方向;实验结果还暗示,该体系存在着较强的化学增强机制。 相似文献
42.
43.
Angelika Baranowska-Łączkowska Berta Fernández Antonio Rizzo Filip Pawłowski 《Molecular physics》2015,113(13-14):1786-1793
Static and dynamic average polarisabilities and polarisability anisotropies of seven linear non-polar and polar molecules are calculated within the CCS, CC2, and CC3 approximations using a range of medium-sized basis sets: the polarised LPol-n (n = ds, dl, fs, fl), the aug-pc-n (n = 1, 2), the def2-SVPD, and -TZVPD basis sets. Reference values are obtained using a hierarchy of Dunning's (d-)aug-cc-pVXZ (X = D, T, Q, 5) basis sets. The results are discussed together with the available CCSD values in terms of basis set and correlation method errors, and their ratio. Detailed analysis shows that already the def2-SVPD basis set can be used in CCS polarisability calculations. When affordable, the slightly larger aug-pc-1 basis set is recommended, as it leads to significant reduction of basis set error. The def2-TZVPD, LPol-ds, and aug-pc-2 basis sets are optimal choice within the CC2 approximation, with the latter allowing to approach the CC2 basis set limit. The LPol-ds, -dl, and def2-TZVPD sets outperform the aug-cc-pVTZ set in average polarisability CCSD calculations, with the def2-TZVPD being competitive to other reduced-size sets also in determination of polarisability anisotropy. The aug-pc-2 basis is a particularly attractive choice for CCSD, giving the accuracy of aug-cc-pVQZ at a significantly reduced computational cost. The polarisability anisotropy is shown to be more computationally demanding than the average polarisability, in particular with respect to the accuracy of the correlation method and an accurate evaluation of this property requires at least the CCSD model. 相似文献
44.
偶氮苯衍生物三阶非线性的四波混频研究 总被引:7,自引:0,他引:7
用皮秒Nd:YAG激光器的倍频光(532nm)对具有离域π-共轭电子云结构的偶氮苯类样品材料作简并四波混频补给,测得三阶非线性电极化率x^(3)和它们的时间响应分别为10^-9esu和20ps,并对影响x^(3)的瞬时光栅作用和x^(3)的响应时间人了讨论。 相似文献
45.
The effects of adsorbed H on the Mo1−xRex(110), x=0, 0.05, 0.15, and 0.25, surfaces have been investigated using low-energy electron diffraction (LEED) and high-resolution electron energy loss spectroscopy (HREELS). For the x=0.15 alloy only, a c(2×2) LEED pattern is observed at a coverage Θ0.25 ML. A (2×2) pattern is observed for H coverages around Θ0.5 ML from surfaces with x=0, 0.05, and 0.15. Both c(2×2) and (2×2) patterns are attributed to reconstruction of the substrate. At higher coverages, a (1×1) pattern is observed. For the alloy surface with x=0.25, only a (1×1) pattern is obtained for all H coverages. Two H vibrations are observed in HREELS spectra for all Re concentrations, which shift to higher energies at intermediate coverages. Both peaks exhibit an isotopic shift, confirming their assignment to hydrogen. For Re concentrations of x=0.15 and higher, a third HREELS peak appears at 50 meV as H (D) coverage approaches saturation. This peak does not shift in energy with isotopic substitution, yet cannot be explained by contamination. The intrinsic width of the loss peaks depends on the Re concentration in the surface region and becomes broader with increasing x. This broadening can be attributed to surface inhomogeneity, but may also reflect increased delocalization of the adsorbed hydrogen atom. 相似文献
46.
P. Indelicato S. Boucard E. Lindroth 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1998,3(1):29-41
We report on a calculation of K, L and M inner-shell ionization energy in atoms with atomic numbers in the range . Many-body effects are evaluated for all n
=1, 2, and 3 hole states. Those include correlation and effects due to the auto-ionizing nature of the hole states (Auger shift). For
high Z we add recent corrected nuclear polarization, and several second-order vacuum polarization corrections. K and L ionization
energies are compared with experimental X-ray absorption edges measurements. Excellent agreement with rare gazes and metal
vapor measurements is found. We also compare our calculations with X-ray transition energies for all K and L lines that involve
K, L and M holes. Finally we use K X-ray lines to deduce an hydrogenlike 1
s Lamb shift for several heavy elements, with far better accuracy than has been obtained by direct measurements of hydrogenlike
ions.
Received: 25 February 1998 / Accepted: 31 March 1998 相似文献
47.
S.M.S. da Costa M.H.F. Bettega 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1998,3(1):67-71
We report elastic integral, momentum transfer and differential cross sections for electron scattering by N2O for energies up to 50 eV. These results were obtained at the static-exchange approximation with the Schwinger Multichannel
Method with Pseudopotentials [M.H.F. Bettega, L.G. Ferreira and M.A.P. Lima, Phys. Rev. A 47, 1111 (1993)]. In general our results show good agreement with experimental data and with other theoretical results but some
discrepancies are found. We have also found a shape resonance around 4 eV in agreement with previous calculations using the R-matrix Method of Sarpal et al. [J. Phys. B 29, 857 (1996)]. On the other hand, the existence of a resonance at about 13 eV, clearly seen by the Schwinger Variational Iterative Method [Michelin et al., J. Phys. B 29, 2115 (1996)], can not be confirmed by our calculations. At this energy, our cross sections show a broad bump with no clear resonant behavior given by the eigenphase sum.
Received: 13 November 1997 / Revised: 13 March 1998 / Accepted: 9 April 1998 相似文献
48.
V. Žigman 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1999,7(1):11-16
The results of the evaluation of the viscosity cross-section for elastic electron-xenon collisions, taking into account the
spin-orbit interaction of the continuum electron, in the energy interval from 0.1 eV to 50 eV are presented and discussed.
The calculations are performed on the basis of three theoretically derived sets of phase shift data obtained by different
authors and on the deduced relativistic expression for the viscosity cross-section in terms of phase shifts discerning the
spin-up and spin-down states of the scattered electrons. Comparison with viscosity cross-sections, as evaluated from non-relativistic
phase shifts extracted from experiments, strongly favours the relativistic results. The assumption of isotropic scattering
is critically examined and the error induced by its use is shown to persist to the same extent as in non-relativistic calculations,
at least in the energy region considered.
Received: 22 April 1998 / Received in final form: 16 December 1998 相似文献
49.
V. Yamakov A. Milchev G.M. Foo R.B. Pandey D. Stauffer 《The European Physical Journal B - Condensed Matter and Complex Systems》1999,9(4):659-667
A coarse-grained off-lattice bead-spring model is used to reveal the complex dynamics of a polymer chain in a quenched porous
medium in the presence of an external field B. The behavior of the mean square displacement (MSD) of the center chain bead and that of the center of mass of the chain
as a function of time is studied at different values of the barrier concentration C, the field strength B and the chain length N. In a field, important information on the way in which chains move between obstacles and overcome them is gained from the
MSD vs. time analysis in the directions parallel and perpendicular to the flow. Instead of a steady approach to uniform drift-like
motion at low C, for sufficiently strong field B we observe logarithmic oscillations in the effective exponents describing the time dependence of the MSD along and perpendicular to field. A common nature of
this phenomenon with oscillatory behavior, observed earlier for biased diffusion of tracers on random lattices, is suggested.
Received 7 August 1998 相似文献
50.
M. Keil T. Kolling K. Bergmann W. Meyer 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1999,7(1):55-64
The process of dissociative attachment (DA) of low-energy electrons ) to vibrationally excited sodium dimer molecules is studied with high electron energy resolution () in a supersonic molecular beam. A novel photoelectron source, based on two-step photoionization of the sodium atoms in the
beam, may deliver a current of up to 1 nA and has been used with a current of typically 0.2 nA in this experiment. The energy
dependence of the rate of sodium anion formation is determined by ion detection based on a time-of-flight analysis. The molecules
are selectively excited to levels using the technique of coherent population transfer by delayed pulses (STIRAP). The comparison of the experimental data with
recent resonance model calculations based on improved potential curves reveals generally good agreement for levels v
”>12. For some distinct differences between theoretical and experimental results persist.
Received: 21 November 1998 / Received in final form: 7 April 1999 相似文献